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

Energy calculated at MP2/STO-3G

	hartrees
Energy at 0K	-336.401577
Energy at 298.15K
HF Energy	-336.089382
Nuclear repulsion energy	236.543866

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/STO-3G

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	3369	2937	8.01
2	A1	1892	1649	150.84
3	A1	1719	1499	5.12
4	A1	1481	1292	2.99
5	A1	1253	1092	69.11
6	A1	1053	918	10.75
7	A1	838	731	24.73
8	A1	702	612	0.11
9	A2	3473	3028	0.00
10	A2	1356	1182	0.00
11	A2	1217	1061	0.00
12	A2	90i	79i	0.00
13	B1	3479	3033	7.19
14	B1	1314	1146	4.76
15	B1	908	792	1.08
16	B1	611	532	15.05
17	B1	102	89	2.23
18	B2	3365	2934	3.06
19	B2	1711	1492	0.14
20	B2	1512	1319	5.93
21	B2	1288	1123	72.99
22	B2	1120	977	108.61
23	B2	787	687	0.02
24	B2	475	414	1.25

Unscaled Zero Point Vibrational Energy (zpe) 17466.6 cm^-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 15229.2 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/STO-3G

A	B	C
0.23917	0.12097	0.08293

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

Geometric Data calculated at MP2/STO-3G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.873
O2	0.000	0.000	2.117
O3	0.000	1.205	0.066
O4	0.000	-1.205	0.066
C5	0.000	0.790	-1.324
C6	0.000	-0.790	-1.324
H7	-0.902	1.194	-1.836
H8	0.902	1.194	-1.836
H9	0.902	-1.194	-1.836
H10	-0.902	-1.194	-1.836

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2441	1.4508	1.4508	2.3351	2.3351	3.0948	3.0948	3.0948	3.0948
O2	1.2441		2.3794	2.3794	3.5311	3.5311	4.2268	4.2268	4.2268	4.2268
O3	1.4508	2.3794		2.4106	1.4508	2.4317	2.1046	2.1046	3.1917	3.1917
O4	1.4508	2.3794	2.4106		2.4317	1.4508	3.1917	3.1917	2.1046	2.1046
C5	2.3351	3.5311	1.4508	2.4317		1.5799	1.1131	1.1131	2.2389	2.2389
C6	2.3351	3.5311	2.4317	1.4508	1.5799		2.2389	2.2389	1.1131	1.1131
H7	3.0948	4.2268	2.1046	3.1917	1.1131	2.2389		1.8045	2.9935	2.3885
H8	3.0948	4.2268	2.1046	3.1917	1.1131	2.2389	1.8045		2.3885	2.9935
H9	3.0948	4.2268	3.1917	2.1046	2.2389	1.1131	2.9935	2.3885		1.8045
H10	3.0948	4.2268	3.1917	2.1046	2.2389	1.1131	2.3885	2.9935	1.8045

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	107.181		C1	O4	C6	107.181
O2	C1	O3	123.817		O2	C1	O4	123.817
O3	C1	O4	112.365		O3	C5	C6	106.636
O3	C5	H7	109.645		O3	C5	H8	109.645
O4	C6	C5	106.636		O4	C6	H9	109.645
O4	C6	H10	109.645		C5	C6	H9	111.296
C5	C6	H10	111.296		C6	C5	H7	111.296
C6	C5	H8	111.296		H7	C5	H8	108.306
H9	C6	H10	108.306

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/STO-3G

	hartrees
Energy at 0K	-336.401589
Energy at 298.15K
HF Energy	-336.089379
Nuclear repulsion energy	236.608028

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/STO-3G

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	3474	3029	0.01
2	A	3368	2937	7.68
3	A	1892	1650	149.65
4	A	1718	1498	5.18
5	A	1484	1294	3.78
6	A	1354	1180	1.27
7	A	1253	1092	61.59
8	A	1215	1059	6.38
9	A	1052	917	9.75
10	A	838	731	24.78
11	A	701	612	0.11
12	A	52i	46i	0.05
13	B	3480	3035	6.89
14	B	3365	2934	3.69
15	B	1709	1490	0.13
16	B	1511	1318	5.94
17	B	1316	1147	8.60
18	B	1283	1119	68.73
19	B	1120	976	107.42
20	B	918	800	0.93
21	B	774	675	0.07
22	B	612	534	15.34
23	B	475	414	1.24
24	B	105	92	2.20

Unscaled Zero Point Vibrational Energy (zpe) 17482.0 cm^-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 15242.6 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/STO-3G

A	B	C
0.23929	0.12103	0.08309

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

Geometric Data calculated at MP2/STO-3G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.873
O2	0.000	0.000	2.117
O3	0.000	1.205	0.064
O4	0.000	-1.205	0.064
C5	0.078	0.786	-1.323
C6	-0.078	-0.786	-1.323
H7	-0.734	1.276	-1.904
H8	1.056	1.092	-1.758
H9	0.734	-1.276	-1.904
H10	-1.056	-1.092	-1.758

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2441	1.4512	1.4512	2.3329	2.3329	3.1429	3.0375	3.1429	3.0375
O2	1.2441		2.3802	2.3802	3.5289	3.5289	4.2820	4.1616	4.2820	4.1616
O3	1.4512	2.3802		2.4106	1.4512	2.4276	2.1020	2.1090	3.2514	3.1166
O4	1.4512	2.3802	2.4106		2.4276	1.4512	3.2514	3.1166	2.1020	2.1090
C5	2.3329	3.5289	1.4512	2.4276		1.5787	1.1122	1.1139	2.2405	2.2362
C6	2.3329	3.5289	2.4276	1.4512	1.5787		2.2405	2.2362	1.1122	1.1139
H7	3.1429	4.2820	2.1020	3.2514	1.1122	2.2405		1.8051	2.9442	2.3948
H8	3.0375	4.1616	2.1090	3.1166	1.1139	2.2362	1.8051		2.3948	3.0386
H9	3.1429	4.2820	3.2514	2.1020	2.2405	1.1122	2.9442	2.3948		1.8051
H10	3.0375	4.1616	3.1166	2.1090	2.2362	1.1139	2.3948	3.0386	1.8051

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	106.983		C1	O4	C6	106.983
O2	C1	O3	123.846		O2	C1	O4	123.846
O3	C1	O4	112.308		O3	C5	C6	106.414
O3	C5	H7	109.454		O3	C5	H8	109.914
O4	C6	C5	106.414		O4	C6	H9	109.454
O4	C6	H10	109.914		C5	C6	H9	111.552
C5	C6	H10	111.122		C6	C5	H7	111.552
C6	C5	H8	111.122		H7	C5	H8	108.367
H9	C6	H10	108.367

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability