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

Energy calculated at CISD/6-31G*

	hartrees
Energy at 0K	-341.293558
Energy at 298.15K
HF Energy	-340.527652
Nuclear repulsion energy	247.257966

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 CISD/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	3206	2968	49.11
2	A1	2059	1906	697.88
3	A1	1658	1535	4.89
4	A1	1497	1386	4.12
5	A1	1321	1223	272.52
6	A1	1016	941	14.44
7	A1	896	830	35.63
8	A1	763	707	0.87
9	A2	3236	2996	0.00
10	A2	1331	1232	0.00
11	A2	1246	1154	0.00
12	A2	195i	180i	0.00
13	B1	3257	3016	49.38
14	B1	1345	1245	1.81
15	B1	910	843	2.18
16	B1	813	753	37.54
17	B1	134	124	2.16
18	B2	3197	2960	26.64
19	B2	1643	1521	2.62
20	B2	1507	1396	21.83
21	B2	1301	1204	14.29
22	B2	1144	1059	337.40
23	B2	797	738	0.06
24	B2	534	495	0.19

Unscaled Zero Point Vibrational Energy (zpe) 17307.3 cm^-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 16023.1 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 CISD/6-31G*

A	B	C
0.26695	0.12990	0.09032

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

Geometric Data calculated at CISD/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.861
O2	0.000	0.000	2.039
O3	0.000	1.119	0.056
O4	0.000	-1.119	0.056
C5	0.000	0.771	-1.278
C6	0.000	-0.771	-1.278
H7	-0.883	1.184	-1.760
H8	0.883	1.184	-1.760
H9	0.883	-1.184	-1.760
H10	-0.883	-1.184	-1.760

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1777	1.3789	1.3789	2.2741	2.2741	3.0083	3.0083	3.0083	3.0083
O2	1.1777		2.2770	2.2770	3.4055	3.4055	4.0755	4.0755	4.0755	4.0755
O3	1.3789	2.2770		2.2389	1.3789	2.3139	2.0199	2.0199	3.0629	3.0629
O4	1.3789	2.2770	2.2389		2.3139	1.3789	3.0629	3.0629	2.0199	2.0199
C5	2.2741	3.4055	1.3789	2.3139		1.5422	1.0868	1.0868	2.1984	2.1984
C6	2.2741	3.4055	2.3139	1.3789	1.5422		2.1984	2.1984	1.0868	1.0868
H7	3.0083	4.0755	2.0199	3.0629	1.0868	2.1984		1.7651	2.9534	2.3679
H8	3.0083	4.0755	2.0199	3.0629	1.0868	2.1984	1.7651		2.3679	2.9534
H9	3.0083	4.0755	3.0629	2.0199	2.1984	1.0868	2.9534	2.3679		1.7651
H10	3.0083	4.0755	3.0629	2.0199	2.1984	1.0868	2.3679	2.9534	1.7651

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	111.095		C1	O4	C6	111.095
O2	C1	O3	125.727		O2	C1	O4	125.727
O3	C1	O4	108.546		O3	C5	C6	104.632
O3	C5	H7	109.434		O3	C5	H8	109.434
O4	C6	C5	104.632		O4	C6	H9	109.434
O4	C6	H10	109.434		C5	C6	H9	112.325
C5	C6	H10	112.325		C6	C5	H7	112.325
C6	C5	H8	112.325		H7	C5	H8	108.592
H9	C6	H10	108.592

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CISD/6-31G*

	hartrees
Energy at 0K	-341.294462
Energy at 298.15K	-341.300984
HF Energy	-340.527972
Nuclear repulsion energy	247.863197

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 CISD/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	3259	3017	15.16
2	A	3187	2950	26.14
3	A	2063	1910	679.08
4	A	1645	1523	5.08
5	A	1502	1390	11.90
6	A	1336	1237	28.30
7	A	1312	1215	199.99
8	A	1234	1143	32.19
9	A	1016	940	6.17
10	A	893	827	39.60
11	A	760	704	1.05
12	A	137	127	0.75
13	B	3270	3027	32.49
14	B	3188	2952	44.84
15	B	1635	1514	3.62
16	B	1499	1388	19.89
17	B	1349	1249	5.79
18	B	1274	1179	12.47
19	B	1138	1054	318.77
20	B	960	888	4.74
21	B	824	763	38.97
22	B	725	671	1.29
23	B	535	495	0.12
24	B	145	134	1.94

Unscaled Zero Point Vibrational Energy (zpe) 17443.1 cm^-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 16148.8 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 CISD/6-31G*

A	B	C
0.26849	0.13041	0.09164

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

Geometric Data calculated at CISD/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.856
O2	0.000	0.000	2.033
O3	0.000	1.119	0.045
O4	0.000	-1.119	0.045
C5	0.199	0.738	-1.268
C6	-0.199	-0.738	-1.268
H7	-0.417	1.349	-1.919
H8	1.246	0.875	-1.537
H9	0.417	-1.349	-1.919
H10	-1.246	-0.875	-1.537

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1774	1.3820	1.3820	2.2572	2.2572	3.1134	2.8364	3.1134	2.8364
O2	1.1774		2.2815	2.2815	3.3886	3.3886	4.1968	3.8815	4.1968	3.8815
O3	1.3820	2.2815		2.2386	1.3820	2.2832	2.0211	2.0289	3.1817	2.8344
O4	1.3820	2.2815	2.2386		2.2832	1.3820	3.1817	2.8344	2.0211	2.0289
C5	2.2572	3.3886	1.3820	2.2832		1.5285	1.0848	1.0893	2.1964	2.1825
C6	2.2572	3.3886	2.2832	1.3820	1.5285		2.1964	2.1825	1.0848	1.0893
H7	3.1134	4.1968	2.0211	3.1817	1.0848	2.1964		1.7706	2.8232	2.4038
H8	2.8364	3.8815	2.0289	2.8344	1.0893	2.1825	1.7706		2.4038	3.0452
H9	3.1134	4.1968	3.1817	2.0211	2.1964	1.0848	2.8232	2.4038		1.7706
H10	2.8364	3.8815	2.8344	2.0289	2.1825	1.0893	2.4038	3.0452	1.7706

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	109.498		C1	O4	C6	109.498
O2	C1	O3	125.913		O2	C1	O4	125.913
O3	C1	O4	108.174		O3	C5	C6	103.229
O3	C5	H7	109.442		O3	C5	H8	109.794
O4	C6	C5	103.229		O4	C6	H9	109.442
O4	C6	H10	109.794		C5	C6	H9	113.288
C5	C6	H10	111.863		C6	C5	H7	113.288
C6	C5	H8	111.863		H7	C5	H8	109.058
H9	C6	H10	109.058

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability