Table 3 Raman-active vibrational frequencies (ν, in cm⁻¹) of aragonite, subdivided in irreducible representations (IRREP).

IRREP	Mode	Theoretical				Experimental
IRREP	Mode	B3LYP-D3^a	B3LYP-D*^a	B3LYP^b	B3LYP^c	^a	^d	^e	¹⁰
A_g	L	150.5	146.9	147	148.7		144.4	144.7	143.5
	L	175.1	164.9	164.2	161.9		165.7	166.1
	L	210.1	197.7	193.3	195.8		199	199.2
	L	228.7	207.6	202.3	205		219.4	219.9	215.9
	L	306.4	285.9	283.3	280.2		291	291.5	284.8
	ν₄	710.6	703.8	700.1	704.2	704.7	705	705.0	708.7
	ν₂	861.3	863.1	851.5	862.8		853.8	854.0
	ν₁	1104.1	1095.1	1094.3	1095.3	1086.3	1087.2	1087.2	1086.4
	ν₃	1489.7	1485.9	1492.1	1473.9			1466.2
B_1g	L	125.2	104.3	98.7	101.3		126.6	126.2
	L	186.2	163.9	169.2	167.6		181	181.0
	L	198.2	184.1	178.6	177.8		193.4	193.7	191.4
	L	293.8	284.9	274.1	271.4		278.4	278.5	274.4
	ν₄	707.6	703.1	696.4	701.2	699.2	700	700.1	705.1
	ν₃	1426.7	1410.4	1440.6	1415
B_2g	L	198.8	185.7	172.6	182.5	182.1	183.9	184.6	181.6
	L	221.4	213.7	210.3	207.2	209.4	212.3	212.8	207.9
	L	265.1	252.4	248.9	249.2		252.1	252.5	251.9
	L	283.7	264.9	259.5	260.7		266.1	267.0	262.3
	L	300.7	286.7	281.5	278.7			284.1
	ν₄	723.3	715.5	710.9	714.6	719.3	716.7	716.9	718.7
	ν₂	916.3	913.9	913.5	911.8		918.7	911.1
	ν₁	1099.3	1091.1	1093.3	1091.6
	ν₃	1611.1	1603.4	1608.7	1591.8	1575.1	1579.1	1579.0
B_3g	L	117.8	93.8	96.6	97.4	114.5	117.6	117.6	113.3
	L	161.9	155.1	155.7	152.1	153.8	156.2	156.2	152.3
	L	227.9	202.8	200.4	199	208		211.7
	L	237.5	224.2	214	213.4		226.5	227.0
	ν₄	712.4	707.2	700.6	705.5	707.9		705.9
	ν₃	1478.2	1461.7	1489.5	1463.9	1464.4	1464.1	1464.1

Modes labelled as L are lattice modes, whereas ν₁, ν₂, ν₃, and ν₄ are CO₃^2– vibrations.
^apresent work.
^bDFT simulations of Ungureanu et al.²⁷.
^cDFT simulation performed by De La Pierre²⁶.
^ddata obtained at 80 K on a polycrystalline sample²⁶.
^edata obtained at 80 K on a single-crystal sample²⁶.

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