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	hartrees
Energy at 0K	-936.506787
Energy at 298.15K	-936.508341
Nuclear repulsion energy	221.044537

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1583	1574	194.01
2	A₁	804	800	31.07
3	A₁	637	633	1.38
4	A₁	369	367	18.10
5	B₁	686	682	12.22
6	B₁	67	66	5.78
7	B₂	1257	1250	383.26
8	B₂	612	608	29.02
9	B₂	366	364	27.64

Atom	y (Å)	z (Å)
C1	0.000	-1.113
O2	0.000	-2.359
Ca3	0.000	1.548
O4	1.185	-0.338
O5	-1.185	-0.338

	C1	O2	Ca3	O4	O5
C1		1.2460	2.6605	1.4155	1.4155
O2	1.2460		3.9065	2.3421	2.3421
Ca3	2.6605	3.9065		2.2276	2.2276
O4	1.4155	2.3421	2.2276		2.3700
O5	1.4155	2.3421	2.2276	2.3700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	C1	Ca3	180.000	O2	C1	O4	123.158
O2	C1	O5	123.158	Ca3	C1	O4	56.842
Ca3	C1	O5	56.842	O4	C1	O5	113.685

All results from a given calculation for CaCO₃ (Calcium Carbonate)

using model chemistry: BLYP/3-21G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.618
2	O	-0.462
3	Ca	1.000
4	O	-0.578
5	O	-0.578

	x	y	z	Total
	0.000	0.000	12.243	12.243
CHELPG
AIM
ESP

<r²>	147.477
(<r²>)^1/2	12.144

All results from a given calculation for CaCO3 (Calcium Carbonate)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for CaCO₃ (Calcium Carbonate)