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

Energy calculated at QCISD/6-311G*

	hartrees
Energy at 0K	-341.605653
Energy at 298.15K
HF Energy	-340.605712
Nuclear repulsion energy	245.673859

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 QCISD/6-311G*

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	3074	2943	58.28
2	A1	1963	1879	609.25
3	A1	1585	1518	1.78
4	A1	1431	1370	2.14
5	A1	1248	1194	241.14
6	A1	978	937	13.89
7	A1	842	806	38.58
8	A1	732	701	0.69
9	A2	3102	2970	0.00
10	A2	1275	1220	0.00
11	A2	1192	1141	0.00
12	A2	201i	192i	0.00
13	B1	3125	2991	53.43
14	B1	1295	1239	1.90
15	B1	871	834	1.21
16	B1	773	740	26.19
17	B1	122	117	2.33
18	B2	3066	2935	28.54
19	B2	1572	1505	3.53
20	B2	1436	1374	14.88
21	B2	1232	1180	6.99
22	B2	1075	1029	316.91
23	B2	763	731	1.36
24	B2	518	496	0.01

Unscaled Zero Point Vibrational Energy (zpe) 16533.5 cm^-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 15829.1 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 QCISD/6-311G*

A	B	C
0.26209	0.12881	0.08929

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

Geometric Data calculated at QCISD/6-311G*

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	2.046
O3	0.000	1.132	0.059
O4	0.000	-1.132	0.059
C5	0.000	0.775	-1.285
C6	0.000	-0.775	-1.285
H7	-0.891	1.189	-1.769
H8	0.891	1.189	-1.769
H9	0.891	-1.189	-1.769
H10	-0.891	-1.189	-1.769

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1811	1.3898	1.3898	2.2847	2.2847	3.0238	3.0238	3.0238	3.0238
O2	1.1811		2.2870	2.2870	3.4193	3.4193	4.0938	4.0938	4.0938	4.0938
O3	1.3898	2.2870		2.2642	1.3898	2.3327	2.0338	2.0338	3.0858	3.0858
O4	1.3898	2.2870	2.2642		2.3327	1.3898	3.0858	3.0858	2.0338	2.0338
C5	2.2847	3.4193	1.3898	2.3327		1.5502	1.0954	1.0954	2.2106	2.2106
C6	2.2847	3.4193	2.3327	1.3898	1.5502		2.2106	2.2106	1.0954	1.0954
H7	3.0238	4.0938	2.0338	3.0858	1.0954	2.2106		1.7818	2.9719	2.3785
H8	3.0238	4.0938	2.0338	3.0858	1.0954	2.2106	1.7818		2.3785	2.9719
H9	3.0238	4.0938	3.0858	2.0338	2.2106	1.0954	2.9719	2.3785		1.7818
H10	3.0238	4.0938	3.0858	2.0338	2.2106	1.0954	2.3785	2.9719	1.7818

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	110.565		C1	O4	C6	110.565
O2	C1	O3	125.451		O2	C1	O4	125.451
O3	C1	O4	109.098		O3	C5	C6	104.886
O3	C5	H7	109.280		O3	C5	H8	109.280
O4	C6	C5	104.886		O4	C6	H9	109.280
O4	C6	H10	109.280		C5	C6	H9	112.216
C5	C6	H10	112.216		C6	C5	H7	112.216
C6	C5	H8	112.216		H7	C5	H8	108.848
H9	C6	H10	108.848

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/6-311G*

	hartrees
Energy at 0K	-341.607162
Energy at 298.15K	-341.613636
HF Energy	-340.605890
Nuclear repulsion energy	246.467716

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 QCISD/6-311G*

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	3134	3000	19.66
2	A	3050	2920	27.69
3	A	1965	1881	587.42
4	A	1571	1504	2.29
5	A	1437	1376	10.30
6	A	1282	1227	15.73
7	A	1241	1188	168.63
8	A	1176	1126	43.75
9	A	978	936	4.73
10	A	838	802	42.25
11	A	729	698	0.96
12	A	177	169	0.94
13	B	3143	3009	30.95
14	B	3054	2924	54.09
15	B	1563	1496	5.25
16	B	1426	1365	12.67
17	B	1298	1243	6.84
18	B	1203	1152	7.02
19	B	1071	1025	284.48
20	B	924	885	11.47
21	B	787	753	27.97
22	B	683	654	1.35
23	B	518	496	0.02
24	B	142	136	2.10

Unscaled Zero Point Vibrational Energy (zpe) 16694.0 cm^-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 15982.8 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 QCISD/6-311G*

A	B	C
0.26422	0.12942	0.09097

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

Geometric Data calculated at QCISD/6-311G*

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	2.039
O3	0.000	1.131	0.044
O4	0.000	-1.131	0.044
C5	0.227	0.732	-1.271
C6	-0.227	-0.732	-1.271
H7	-0.351	1.368	-1.947
H8	1.296	0.823	-1.508
H9	0.351	-1.368	-1.947
H10	-1.296	-0.823	-1.508

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1811	1.3935	1.3935	2.2629	2.2629	3.1399	2.8204	3.1399	2.8204
O2	1.1811		2.2932	2.2932	3.3979	3.3979	4.2284	3.8651	4.2284	3.8651
O3	1.3935	2.2932		2.2627	1.3935	2.2921	2.0355	2.0455	3.2143	2.8122
O4	1.3935	2.2932	2.2627		2.2921	1.3935	3.2143	2.8122	2.0355	2.0455
C5	2.2629	3.3979	1.3935	2.2921		1.5324	1.0929	1.0986	2.2088	2.1889
C6	2.2629	3.3979	2.2921	1.3935	1.5324		2.2088	2.1889	1.0929	1.0986
H7	3.1399	4.2284	2.0355	3.2143	1.0929	2.2088		1.7893	2.8239	2.4253
H8	2.8204	3.8651	2.0455	2.8122	1.0986	2.1889	1.7893		2.4253	3.0698
H9	3.1399	4.2284	3.2143	2.0355	2.2088	1.0929	2.8239	2.4253		1.7893
H10	2.8204	3.8651	2.8122	2.0455	2.1889	1.0986	2.4253	3.0698	1.7893

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	108.570		C1	O4	C6	108.570
O2	C1	O3	125.721		O2	C1	O4	125.721
O3	C1	O4	108.557		O3	C5	C6	103.044
O3	C5	H7	109.300		O3	C5	H8	109.760
O4	C6	C5	103.044		O4	C6	H9	109.300
O4	C6	H10	109.760		C5	C6	H9	113.517
C5	C6	H10	111.543		C6	C5	H7	113.517
C6	C5	H8	111.543		H7	C5	H8	109.467
H9	C6	H10	109.467

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability