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

Energy calculated at MP2=FULL/TZVP

	hartrees
Energy at 0K	-341.744961
Energy at 298.15K
HF Energy	-340.640745
Nuclear repulsion energy	245.473657

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=FULL/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	3123	2975	55.60
2	A1	1919	1828	586.58
3	A1	1581	1507	2.43
4	A1	1431	1364	0.54
5	A1	1215	1157	252.99
6	A1	974	928	14.46
7	A1	828	789	49.48
8	A1	726	692	0.06
9	A2	3164	3015	0.00
10	A2	1260	1201	0.00
11	A2	1195	1138	0.00
12	A2	215i	205i	0.00
13	B1	3186	3035	34.78
14	B1	1296	1235	1.66
15	B1	873	831	0.94
16	B1	742	707	22.42
17	B1	122	117	2.88
18	B2	3116	2969	20.75
19	B2	1566	1492	4.06
20	B2	1437	1369	13.05
21	B2	1210	1152	5.18
22	B2	1034	985	331.06
23	B2	750	714	4.65
24	B2	512	488	0.21

Unscaled Zero Point Vibrational Energy (zpe) 16522.0 cm^-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 15740.5 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=FULL/TZVP

A	B	C
0.26227	0.12835	0.08907

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

Geometric Data calculated at MP2=FULL/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.866
O2	0.000	0.000	2.050
O3	0.000	1.134	0.058
O4	0.000	-1.134	0.058
C5	0.000	0.773	-1.287
C6	0.000	-0.773	-1.287
H7	-0.888	1.179	-1.769
H8	0.888	1.179	-1.769
H9	0.888	-1.179	-1.769
H10	-0.888	-1.179	-1.769

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1849	1.3927	1.3927	2.2872	2.2872	3.0192	3.0192	3.0192	3.0192
O2	1.1849		2.2931	2.2931	3.4259	3.4259	4.0942	4.0942	4.0942	4.0942
O3	1.3927	2.2931		2.2690	1.3927	2.3337	2.0311	2.0311	3.0779	3.0779
O4	1.3927	2.2931	2.2690		2.3337	1.3927	3.0779	3.0779	2.0311	2.0311
C5	2.2872	3.4259	1.3927	2.3337		1.5454	1.0883	1.0883	2.1971	2.1971
C6	2.2872	3.4259	2.3337	1.3927	1.5454		2.1971	2.1971	1.0883	1.0883
H7	3.0192	4.0942	2.0311	3.0779	1.0883	2.1971		1.7751	2.9509	2.3573
H8	3.0192	4.0942	2.0311	3.0779	1.0883	2.1971	1.7751		2.3573	2.9509
H9	3.0192	4.0942	3.0779	2.0311	2.1971	1.0883	2.9509	2.3573		1.7751
H10	3.0192	4.0942	3.0779	2.0311	2.1971	1.0883	2.3573	2.9509	1.7751

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	110.397		C1	O4	C6	110.397
O2	C1	O3	125.453		O2	C1	O4	125.453
O3	C1	O4	109.093		O3	C5	C6	105.057
O3	C5	H7	109.287		O3	C5	H8	109.287
O4	C6	C5	105.057		O4	C6	H9	109.287
O4	C6	H10	109.287		C5	C6	H9	111.902
C5	C6	H10	111.902		C6	C5	H7	111.902
C6	C5	H8	111.902		H7	C5	H8	109.286
H9	C6	H10	109.286

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/TZVP

	hartrees
Energy at 0K	-341.746993
Energy at 298.15K	-341.753488
HF Energy	-340.640918
Nuclear repulsion energy	246.375775

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=FULL/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	3189	3038	13.06
2	A	3099	2952	29.58
3	A	1922	1831	564.05
4	A	1565	1491	3.72
5	A	1440	1372	7.54
6	A	1280	1219	18.73
7	A	1219	1162	123.62
8	A	1171	1115	97.61
9	A	978	932	5.29
10	A	823	784	53.93
11	A	724	690	0.27
12	A	199	190	0.89
13	B	3199	3048	19.48
14	B	3103	2957	39.80
15	B	1555	1481	6.36
16	B	1426	1358	10.25
17	B	1300	1239	5.98
18	B	1182	1127	5.66
19	B	1029	981	271.91
20	B	920	877	34.40
21	B	764	728	22.99
22	B	670	638	2.30
23	B	512	488	0.45
24	B	148	141	2.30

Unscaled Zero Point Vibrational Energy (zpe) 16708.4 cm^-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 15918.1 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 MP2=FULL/TZVP

A	B	C
0.26469	0.12906	0.09093

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

Geometric Data calculated at MP2=FULL/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	2.043
O3	0.000	1.134	0.042
O4	0.000	-1.134	0.042
C5	0.236	0.725	-1.273
C6	-0.236	-0.725	-1.273
H7	-0.325	1.360	-1.952
H8	1.303	0.794	-1.495
H9	0.325	-1.360	-1.952
H10	-1.303	-0.794	-1.495

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1848	1.3969	1.3969	2.2628	2.2628	3.1383	2.8045	3.1383	2.8045
O2	1.1848		2.2997	2.2997	3.4019	3.4019	4.2321	3.8530	4.2321	3.8530
O3	1.3969	2.2997		2.2675	1.3969	2.2885	2.0326	2.0435	3.2091	2.7884
O4	1.3969	2.2997	2.2675		2.2885	1.3969	3.2091	2.7884	2.0326	2.0435
C5	2.2628	3.4019	1.3969	2.2885		1.5243	1.0862	1.0916	2.1940	2.1732
C6	2.2628	3.4019	2.2885	1.3969	1.5243		2.1940	2.1732	1.0862	1.0916
H7	3.1383	4.2321	2.0326	3.2091	1.0862	2.1940		1.7828	2.7963	2.4085
H8	2.8045	3.8530	2.0435	2.7884	1.0916	2.1732	1.7828		2.4085	3.0507
H9	3.1383	4.2321	3.2091	2.0326	2.1940	1.0862	2.7963	2.4085		1.7828
H10	2.8045	3.8530	2.7884	2.0435	2.1732	1.0916	2.4085	3.0507	1.7828

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	108.182		C1	O4	C6	108.182
O2	C1	O3	125.746		O2	C1	O4	125.746
O3	C1	O4	108.509		O3	C5	C6	103.064
O3	C5	H7	109.247		O3	C5	H8	109.804
O4	C6	C5	103.064		O4	C6	H9	109.247
O4	C6	H10	109.804		C5	C6	H9	113.315
C5	C6	H10	111.282		C6	C5	H7	113.315
C6	C5	H8	111.282		H7	C5	H8	109.895
H9	C6	H10	109.895

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability