All results from a given calculation for C₂H₄CO₃ (Ethylene carbonate)

Energy calculated at CCSD/TZVP

	hartrees
Energy at 0K	-341.663777
Energy at 298.15K
HF Energy	-340.641633
Nuclear repulsion energy	245.868991

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at CCSD/TZVP

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A1	3104	2963	57.52
2	A1	1962	1872	647.40
3	A1	1587	1515	3.51
4	A1	1443	1378	1.64
5	A1	1244	1187	255.86
6	A1	973	929	15.59
7	A1	842	803	45.70
8	A1	737	703	0.73
9	A2	3133	2990	0.00
10	A2	1264	1207	0.00
11	A2	1200	1145	0.00
12	A2	210i	201i	0.00
13	B1	3155	3011	44.73
14	B1	1299	1240	2.23
15	B1	872	832	1.72
16	B1	759	725	28.12
17	B1	113	108	2.61
18	B2	3096	2955	23.63
19	B2	1572	1501	3.73
20	B2	1449	1382	17.96
21	B2	1231	1175	6.70
22	B2	1071	1022	313.58
23	B2	763	728	2.33
24	B2	520	497	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16589.3 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 15832.9 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at CCSD/TZVP

A	B	C
0.26248	0.12899	0.08941

See section I.F.4 to change rotational constant units

Geometric Data calculated at CCSD/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.865
O2	0.000	0.000	2.044
O3	0.000	1.132	0.059
O4	0.000	-1.132	0.059
C5	0.000	0.774	-1.284
C6	0.000	-0.774	-1.284
H7	-0.888	1.181	-1.768
H8	0.888	1.181	-1.768
H9	0.888	-1.181	-1.768
H10	-0.888	-1.181	-1.768

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1793	1.3898	1.3898	2.2838	2.2838	3.0191	3.0191	3.0191	3.0191
O2	1.1793		2.2853	2.2853	3.4167	3.4167	4.0884	4.0884	4.0884	4.0884
O3	1.3898	2.2853		2.2650	1.3898	2.3322	2.0320	2.0320	3.0790	3.0790
O4	1.3898	2.2853	2.2650		2.3322	1.3898	3.0790	3.0790	2.0320	2.0320
C5	2.2838	3.4167	1.3898	2.3322		1.5486	1.0904	1.0904	2.2017	2.2017
C6	2.2838	3.4167	2.3322	1.3898	1.5486		2.2017	2.2017	1.0904	1.0904
H7	3.0191	4.0884	2.0320	3.0790	1.0904	2.2017		1.7767	2.9560	2.3625
H8	3.0191	4.0884	2.0320	3.0790	1.0904	2.2017	1.7767		2.3625	2.9560
H9	3.0191	4.0884	3.0790	2.0320	2.2017	1.0904	2.9560	2.3625		1.7767
H10	3.0191	4.0884	3.0790	2.0320	2.2017	1.0904	2.3625	2.9560	1.7767

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	110.493		C1	O4	C6	110.493
O2	C1	O3	125.428		O2	C1	O4	125.428
O3	C1	O4	109.145		O3	C5	C6	104.935
O3	C5	H7	109.433		O3	C5	H8	109.433
O4	C6	C5	104.935		O4	C6	H9	109.433
O4	C6	H10	109.433		C5	C6	H9	111.912
C5	C6	H10	111.912		C6	C5	H7	111.912
C6	C5	H8	111.912		H7	C5	H8	109.112
H9	C6	H10	109.112

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCSD/TZVP

	hartrees
Energy at 0K	-341.665415
Energy at 298.15K	-341.671909
HF Energy	-340.641999
Nuclear repulsion energy	246.679242

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at CCSD/TZVP

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A	3162	3018	18.04
2	A	3078	2937	27.61
3	A	1966	1876	625.41
4	A	1573	1501	4.85
5	A	1451	1384	9.26
6	A	1283	1224	15.50
7	A	1241	1184	168.12
8	A	1183	1129	58.78
9	A	975	931	5.53
10	A	838	800	49.50
11	A	735	701	1.11
12	A	182	174	0.83
13	B	3171	3027	24.92
14	B	3082	2942	46.93
15	B	1562	1491	5.54
16	B	1438	1372	15.06
17	B	1306	1246	7.34
18	B	1205	1150	6.96
19	B	1065	1017	277.25
20	B	926	884	14.47
21	B	779	743	28.46
22	B	683	652	2.12
23	B	520	496	0.04
24	B	139	132	2.10

Unscaled Zero Point Vibrational Energy (zpe) 16770.9 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 16006.1 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at CCSD/TZVP

A	B	C
0.26472	0.12960	0.09109

See section I.F.4 to change rotational constant units

Geometric Data calculated at CCSD/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.858
O2	0.000	0.000	2.037
O3	0.000	1.131	0.045
O4	0.000	-1.131	0.045
C5	0.225	0.731	-1.271
C6	-0.225	-0.731	-1.271
H7	-0.355	1.359	-1.944
H8	1.289	0.819	-1.511
H9	0.355	-1.359	-1.944
H10	-1.289	-0.819	-1.511

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1791	1.3935	1.3935	2.2623	2.2623	3.1345	2.8183	3.1345	2.8183
O2	1.1791		2.2913	2.2913	3.3954	3.3954	4.2218	3.8625	4.2218	3.8625
O3	1.3935	2.2913		2.2629	1.3935	2.2915	2.0330	2.0439	3.2068	2.8080
O4	1.3935	2.2913	2.2629		2.2915	1.3935	3.2068	2.8080	2.0330	2.0439
C5	2.2623	3.3954	1.3935	2.2915		1.5303	1.0881	1.0937	2.1997	2.1804
C6	2.2623	3.3954	2.2915	1.3935	1.5303		2.1997	2.1804	1.0881	1.0937
H7	3.1345	4.2218	2.0330	3.2068	1.0881	2.1997		1.7835	2.8090	2.4093
H8	2.8183	3.8625	2.0439	2.8080	1.0937	2.1804	1.7835		2.4093	3.0543
H9	3.1345	4.2218	3.2068	2.0330	2.1997	1.0881	2.8090	2.4093		1.7835
H10	2.8183	3.8625	2.8080	2.0439	2.1804	1.0937	2.4093	3.0543	1.7835

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	108.534		C1	O4	C6	108.534
O2	C1	O3	125.712		O2	C1	O4	125.712
O3	C1	O4	108.577		O3	C5	C6	103.111
O3	C5	H7	109.404		O3	C5	H8	109.942
O4	C6	C5	103.111		O4	C6	H9	109.404
O4	C6	H10	109.942		C5	C6	H9	113.220
C5	C6	H10	111.301		C6	C5	H7	113.220
C6	C5	H8	111.301		H7	C5	H8	109.663
H9	C6	H10	109.663

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability