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

Energy calculated at CCSD=FULL/6-31G*

	hartrees
Energy at 0K	-341.477796
Energy at 298.15K
HF Energy	-340.524665
Nuclear repulsion energy	245.144249

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 CCSD=FULL/6-31G*

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	3098	2942	48.18
2	A1	1986	1886	587.64
3	A1	1604	1523	3.72
4	A1	1439	1367	2.66
5	A1	1256	1193	238.98
6	A1	986	937	13.97
7	A1	848	805	37.09
8	A1	736	699	0.60
9	A2	3126	2969	0.00
10	A2	1282	1218	0.00
11	A2	1201	1141	0.00
12	A2	196i	186i	0.00
13	B1	3146	2989	46.87
14	B1	1297	1232	1.17
15	B1	885	841	1.42
16	B1	767	729	28.79
17	B1	132	125	2.37
18	B2	3090	2935	25.05
19	B2	1589	1510	1.91
20	B2	1448	1375	15.98
21	B2	1242	1180	15.14
22	B2	1092	1038	308.99
23	B2	766	727	0.30
24	B2	512	486	0.04

Unscaled Zero Point Vibrational Energy (zpe) 16666.0 cm^-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 15829.3 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 CCSD=FULL/6-31G*

A	B	C
0.26215	0.12785	0.08883

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

Geometric Data calculated at CCSD=FULL/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.867
O2	0.000	0.000	2.055
O3	0.000	1.133	0.057
O4	0.000	-1.133	0.057
C5	0.000	0.774	-1.288
C6	0.000	-0.774	-1.288
H7	-0.890	1.190	-1.774
H8	0.890	1.190	-1.774
H9	0.890	-1.190	-1.774
H10	-0.890	-1.190	-1.774

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1884	1.3924	1.3924	2.2902	2.2902	3.0301	3.0301	3.0301	3.0301
O2	1.1884		2.2971	2.2971	3.4323	3.4323	4.1074	4.1074	4.1074	4.1074
O3	1.3924	2.2971		2.2651	1.3924	2.3334	2.0364	2.0364	3.0882	3.0882
O4	1.3924	2.2971	2.2651		2.3334	1.3924	3.0882	3.0882	2.0364	2.0364
C5	2.2902	3.4323	1.3924	2.3334		1.5478	1.0957	1.0957	2.2098	2.2098
C6	2.2902	3.4323	2.3334	1.3924	1.5478		2.2098	2.2098	1.0957	1.0957
H7	3.0301	4.1074	2.0364	3.0882	1.0957	2.2098		1.7799	2.9715	2.3794
H8	3.0301	4.1074	2.0364	3.0882	1.0957	2.2098	1.7799		2.3794	2.9715
H9	3.0301	4.1074	3.0882	2.0364	2.2098	1.0957	2.9715	2.3794		1.7799
H10	3.0301	4.1074	3.0882	2.0364	2.2098	1.0957	2.3794	2.9715	1.7799

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	110.647		C1	O4	C6	110.647
O2	C1	O3	125.573		O2	C1	O4	125.573
O3	C1	O4	108.853		O3	C5	C6	104.926
O3	C5	H7	109.285		O3	C5	H8	109.285
O4	C6	C5	104.926		O4	C6	H9	109.285
O4	C6	H10	109.285		C5	C6	H9	112.304
C5	C6	H10	112.304		C6	C5	H7	112.304
C6	C5	H8	112.304		H7	C5	H8	108.631
H9	C6	H10	108.631

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCSD=FULL/6-31G*

	hartrees
Energy at 0K	-341.479063
Energy at 298.15K	-341.485507
HF Energy	-340.524827
Nuclear repulsion energy	245.860611

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 CCSD=FULL/6-31G*

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	3154	2996	15.21
2	A	3077	2923	24.03
3	A	1989	1889	566.56
4	A	1589	1509	3.82
5	A	1444	1372	10.33
6	A	1288	1223	17.78
7	A	1250	1187	162.24
8	A	1186	1127	46.70
9	A	987	938	5.67
10	A	844	801	40.88
11	A	732	695	0.80
12	A	161	153	0.92
13	B	3164	3005	28.24
14	B	3081	2926	44.67
15	B	1580	1501	3.00
16	B	1439	1366	13.85
17	B	1299	1234	4.65
18	B	1213	1152	12.41
19	B	1087	1032	285.70
20	B	933	886	7.02
21	B	781	742	30.15
22	B	692	657	1.30
23	B	512	487	0.01
24	B	145	138	2.10

Unscaled Zero Point Vibrational Energy (zpe) 16813.2 cm^-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 15969.1 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 CCSD=FULL/6-31G*

A	B	C
0.26397	0.12843	0.09037

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

Geometric Data calculated at CCSD=FULL/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.861
O2	0.000	0.000	2.049
O3	0.000	1.132	0.044
O4	0.000	-1.132	0.044
C5	0.219	0.734	-1.276
C6	-0.219	-0.734	-1.276
H7	-0.372	1.364	-1.946
H8	1.284	0.841	-1.525
H9	0.372	-1.364	-1.946
H10	-1.284	-0.841	-1.525

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1882	1.3963	1.3963	2.2699	2.2699	3.1425	2.8365	3.1425	2.8365
O2	1.1882		2.3027	2.3027	3.4121	3.4121	4.2376	3.8892	4.2376	3.8892
O3	1.3963	2.3027		2.2647	1.3963	2.2961	2.0373	2.0479	3.2138	2.8287
O4	1.3963	2.3027	2.2647		2.2961	1.3963	3.2138	2.8287	2.0373	2.0479
C5	2.2699	3.4121	1.3963	2.2961		1.5312	1.0933	1.0984	2.2071	2.1907
C6	2.2699	3.4121	2.2961	1.3963	1.5312		2.2071	2.1907	1.0933	1.0984
H7	3.1425	4.2376	2.0373	3.2138	1.0933	2.2071		1.7866	2.8274	2.4226
H8	2.8365	3.8892	2.0479	2.8287	1.0984	2.1907	1.7866		2.4226	3.0691
H9	3.1425	4.2376	3.2138	2.0373	2.2071	1.0933	2.8274	2.4226		1.7866
H10	2.8365	3.8892	2.8287	2.0479	2.1907	1.0984	2.4226	3.0691	1.7866

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	108.750		C1	O4	C6	108.750
O2	C1	O3	125.807		O2	C1	O4	125.807
O3	C1	O4	108.386		O3	C5	C6	103.219
O3	C5	H7	109.235		O3	C5	H8	109.780
O4	C6	C5	103.219		O4	C6	H9	109.235
O4	C6	H10	109.780		C5	C6	H9	113.426
C5	C6	H10	111.780		C6	C5	H7	113.426
C6	C5	H8	111.780		H7	C5	H8	109.212
H9	C6	H10	109.212

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability