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

Energy calculated at MP2/CEP-31G*

	hartrees
Energy at 0K	-66.752707
Energy at 298.15K
HF Energy	-65.885249
Nuclear repulsion energy	131.013232

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/CEP-31G*

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	3124	2966	77.25
2	A1	1906	1810	591.22
3	A1	1575	1496	1.58
4	A1	1423	1351	2.12
5	A1	1212	1151	248.32
6	A1	980	930	17.20
7	A1	810	769	43.72
8	A1	710	674	0.06
9	A2	3179	3018	0.00
10	A2	1263	1199	0.00
11	A2	1177	1118	0.00
12	A2	192i	182i	0.00
13	B1	3200	3038	56.40
14	B1	1275	1210	1.30
15	B1	869	825	0.39
16	B1	737	700	21.10
17	B1	126	120	3.26
18	B2	3116	2959	28.87
19	B2	1560	1481	3.28
20	B2	1413	1342	17.87
21	B2	1201	1141	8.54
22	B2	1031	979	335.54
23	B2	740	702	2.29
24	B2	495	470	0.15

Unscaled Zero Point Vibrational Energy (zpe) 16465.3 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 15632.2 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/CEP-31G*

A	B	C
0.25538	0.12516	0.08682

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

Geometric Data calculated at MP2/CEP-31G*

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	2.080
O3	0.000	1.150	0.057
O4	0.000	-1.150	0.057
C5	0.000	0.782	-1.303
C6	0.000	-0.782	-1.303
H7	-0.901	1.197	-1.784
H8	0.901	1.197	-1.784
H9	0.901	-1.197	-1.784
H10	-0.901	-1.197	-1.784

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2084	1.4089	1.4089	2.3109	2.3109	3.0491	3.0491	3.0491	3.0491
O2	1.2084		2.3267	2.3267	3.4721	3.4721	4.1443	4.1443	4.1443	4.1443
O3	1.4089	2.3267		2.2993	1.4089	2.3625	2.0503	2.0503	3.1160	3.1160
O4	1.4089	2.3267	2.2993		2.3625	1.4089	3.1160	3.1160	2.0503	2.0503
C5	2.3109	3.4721	1.4089	2.3625		1.5642	1.1023	1.1023	2.2273	2.2273
C6	2.3109	3.4721	2.3625	1.4089	1.5642		2.2273	2.2273	1.1023	1.1023
H7	3.0491	4.1443	2.0503	3.1160	1.1023	2.2273		1.8015	2.9966	2.3945
H8	3.0491	4.1443	2.0503	3.1160	1.1023	2.2273	1.8015		2.3945	2.9966
H9	3.0491	4.1443	3.1160	2.0503	2.2273	1.1023	2.9966	2.3945		1.8015
H10	3.0491	4.1443	3.1160	2.0503	2.2273	1.1023	2.3945	2.9966	1.8015

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	110.193		C1	O4	C6	110.193
O2	C1	O3	125.315		O2	C1	O4	125.315
O3	C1	O4	109.371		O3	C5	C6	105.121
O3	C5	H7	108.847		O3	C5	H8	108.847
O4	C6	C5	105.121		O4	C6	H9	108.847
O4	C6	H10	108.847		C5	C6	H9	112.124
C5	C6	H10	112.124		C6	C5	H7	112.124
C6	C5	H8	112.124		H7	C5	H8	109.599
H9	C6	H10	109.599

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/CEP-31G*

	hartrees
Energy at 0K	-66.754004
Energy at 298.15K	-66.760347
HF Energy	-65.885416
Nuclear repulsion energy	131.406192

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/CEP-31G*

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	3193	3032	12.61
2	A	3113	2955	51.63
3	A	1907	1811	566.88
4	A	1563	1484	2.16
5	A	1430	1357	9.71
6	A	1269	1205	13.25
7	A	1213	1152	150.16
8	A	1161	1102	74.55
9	A	978	928	7.56
10	A	805	764	48.00
11	A	706	670	0.25
12	A	161	153	0.89
13	B	3208	3045	41.43
14	B	3111	2954	46.36
15	B	1552	1473	4.53
16	B	1406	1335	14.19
17	B	1276	1211	4.44
18	B	1175	1115	7.35
19	B	1029	977	303.67
20	B	911	865	18.44
21	B	749	711	21.24
22	B	671	637	1.40
23	B	495	470	0.31
24	B	140	133	2.84

Unscaled Zero Point Vibrational Energy (zpe) 16609.8 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 15769.4 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/CEP-31G*

A	B	C
0.25703	0.12579	0.08836

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

Geometric Data calculated at MP2/CEP-31G*

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	2.073
O3	0.000	1.150	0.043
O4	0.000	-1.150	0.043
C5	0.224	0.741	-1.290
C6	-0.224	-0.741	-1.290
H7	-0.377	1.374	-1.960
H8	1.297	0.845	-1.530
H9	0.377	-1.374	-1.960
H10	-1.297	-0.845	-1.530

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2084	1.4127	1.4127	2.2892	2.2892	3.1637	2.8511	3.1637	2.8511
O2	1.2084		2.3323	2.3323	3.4507	3.4507	4.2774	3.9211	4.2774	3.9211
O3	1.4127	2.3323		2.2994	1.4127	2.3244	2.0513	2.0620	3.2446	2.8523
O4	1.4127	2.3323	2.2994		2.3244	1.4127	3.2446	2.8523	2.0513	2.0620
C5	2.2892	3.4507	1.4127	2.3244		1.5480	1.1005	1.1049	2.2240	2.2103
C6	2.2892	3.4507	2.3244	1.4127	1.5480		2.2240	2.2103	1.1005	1.1049
H7	3.1637	4.2774	2.0513	3.2446	1.1005	2.2240		1.8079	2.8497	2.4404
H8	2.8511	3.9211	2.0620	2.8523	1.1049	2.2103	1.8079		2.4404	3.0961
H9	3.1637	4.2774	3.2446	2.0513	2.2240	1.1005	2.8497	2.4404		1.8079
H10	2.8511	3.9211	2.8523	2.0620	2.2103	1.1049	2.4404	3.0961	1.8079

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	108.240		C1	O4	C6	108.240
O2	C1	O3	125.525		O2	C1	O4	125.525
O3	C1	O4	108.950		O3	C5	C6	103.367
O3	C5	H7	108.782		O3	C5	H8	109.370
O4	C6	C5	103.367		O4	C6	H9	108.782
O4	C6	H10	109.370		C5	C6	H9	113.142
C5	C6	H10	111.766		C6	C5	H7	113.142
C6	C5	H8	111.766		H7	C5	H8	110.130
H9	C6	H10	110.130

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability