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

Energy calculated at MP2/6-31+G**

	hartrees
Energy at 0K	-341.481273
Energy at 298.15K
HF Energy	-340.536511
Nuclear repulsion energy	244.127959

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 MP2/6-31+G**

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	3154	2966	56.12
2	A1	1902	1789	600.98
3	A1	1597	1502	3.14
4	A1	1429	1344	0.78
5	A1	1210	1139	247.47
6	A1	980	922	16.00
7	A1	819	770	46.82
8	A1	717	674	0.05
9	A2	3199	3009	0.00
10	A2	1273	1197	0.00
11	A2	1192	1121	0.00
12	A2	206i	194i	0.00
13	B1	3220	3029	30.85
14	B1	1285	1208	2.26
15	B1	880	828	0.72
16	B1	738	694	22.81
17	B1	129	122	3.09
18	B2	3147	2960	18.59
19	B2	1582	1488	2.87
20	B2	1433	1348	13.12
21	B2	1204	1132	9.84
22	B2	1032	971	336.59
23	B2	746	702	2.99
24	B2	498	468	0.23

Unscaled Zero Point Vibrational Energy (zpe) 16579.8 cm^-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 15594.9 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 MP2/6-31+G**

A	B	C
0.26068	0.12646	0.08798

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

Geometric Data calculated at MP2/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.871
O2	0.000	0.000	2.068
O3	0.000	1.139	0.055
O4	0.000	-1.139	0.055
C5	0.000	0.773	-1.297
C6	0.000	-0.773	-1.297
H7	-0.888	1.186	-1.774
H8	0.888	1.186	-1.774
H9	0.888	-1.186	-1.774
H10	-0.888	-1.186	-1.774

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1972	1.4006	1.4006	2.3017	2.3017	3.0320	3.0320	3.0320	3.0320
O2	1.1972		2.3126	2.3126	3.4529	3.4529	4.1183	4.1183	4.1183	4.1183
O3	1.4006	2.3126		2.2771	1.4006	2.3418	2.0343	2.0343	3.0884	3.0884
O4	1.4006	2.3126	2.2771		2.3418	1.4006	3.0884	3.0884	2.0343	2.0343
C5	2.3017	3.4529	1.4006	2.3418		1.5468	1.0891	1.0891	2.2033	2.2033
C6	2.3017	3.4529	2.3418	1.4006	1.5468		2.2033	2.2033	1.0891	1.0891
H7	3.0320	4.1183	2.0343	3.0884	1.0891	2.2033		1.7753	2.9624	2.3715
H8	3.0320	4.1183	2.0343	3.0884	1.0891	2.2033	1.7753		2.3715	2.9624
H9	3.0320	4.1183	3.0884	2.0343	2.2033	1.0891	2.9624	2.3715		1.7753
H10	3.0320	4.1183	3.0884	2.0343	2.2033	1.0891	2.3715	2.9624	1.7753

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	110.509		C1	O4	C6	110.509
O2	C1	O3	125.621		O2	C1	O4	125.621
O3	C1	O4	108.758		O3	C5	C6	105.112
O3	C5	H7	108.945		O3	C5	H8	108.945
O4	C6	C5	105.112		O4	C6	H9	108.945
O4	C6	H10	108.945		C5	C6	H9	112.249
C5	C6	H10	112.249		C6	C5	H7	112.249
C6	C5	H8	112.249		H7	C5	H8	109.187
H9	C6	H10	109.187

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/6-31+G**

	hartrees
Energy at 0K	-341.483033
Energy at 298.15K	-341.489470
HF Energy	-340.536540
Nuclear repulsion energy	244.946164

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 MP2/6-31+G**

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	3221	3030	11.96
2	A	3133	2946	31.52
3	A	1904	1791	576.19
4	A	1579	1485	3.18
5	A	1434	1348	7.52
6	A	1280	1204	18.64
7	A	1213	1141	111.52
8	A	1169	1099	106.81
9	A	983	925	7.04
10	A	813	765	51.41
11	A	712	670	0.18
12	A	186	175	1.00
13	B	3232	3040	18.18
14	B	3136	2950	36.25
15	B	1570	1477	4.37
16	B	1422	1338	10.49
17	B	1285	1209	5.89
18	B	1175	1106	7.74
19	B	1028	967	284.93
20	B	920	865	29.90
21	B	757	712	22.68
22	B	673	633	2.38
23	B	498	469	0.45
24	B	147	139	2.55

Unscaled Zero Point Vibrational Energy (zpe) 16734.8 cm^-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 15740.8 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 MP2/6-31+G**

A	B	C
0.26276	0.12713	0.08971

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

Geometric Data calculated at MP2/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.864
O2	0.000	0.000	2.061
O3	0.000	1.138	0.040
O4	0.000	-1.138	0.040
C5	0.233	0.727	-1.283
C6	-0.233	-0.727	-1.283
H7	-0.336	1.364	-1.954
H8	1.299	0.811	-1.508
H9	0.336	-1.364	-1.954
H10	-1.299	-0.811	-1.508

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1971	1.4050	1.4050	2.2783	2.2783	3.1492	2.8232	3.1492	2.8232
O2	1.1971		2.3191	2.3191	3.4297	3.4297	4.2541	3.8836	4.2541	3.8836
O3	1.4050	2.3191		2.2767	1.4050	2.2990	2.0356	2.0473	3.2181	2.8079
O4	1.4050	2.3191	2.2767		2.2990	1.4050	3.2181	2.8079	2.0356	2.0473
C5	2.2783	3.4297	1.4050	2.2990		1.5274	1.0870	1.0922	2.1993	2.1825
C6	2.2783	3.4297	2.2990	1.4050	1.5274		2.1993	2.1825	1.0870	1.0922
H7	3.1492	4.2541	2.0356	3.2181	1.0870	2.1993		1.7828	2.8105	2.4202
H8	2.8232	3.8836	2.0473	2.8079	1.0922	2.1825	1.7828		2.4202	3.0621
H9	3.1492	4.2541	3.2181	2.0356	2.1993	1.0870	2.8105	2.4202		1.7828
H10	2.8232	3.8836	2.8079	2.0473	2.1825	1.0922	2.4202	3.0621	1.7828

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	108.352		C1	O4	C6	108.352
O2	C1	O3	125.881		O2	C1	O4	125.881
O3	C1	O4	108.239		O3	C5	C6	103.178
O3	C5	H7	108.872		O3	C5	H8	109.501
O4	C6	C5	103.178		O4	C6	H9	108.872
O4	C6	H10	109.501		C5	C6	H9	113.463
C5	C6	H10	111.772		C6	C5	H7	113.463
C6	C5	H8	111.772		H7	C5	H8	109.791
H9	C6	H10	109.791

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability