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

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-341.459369
Energy at 298.15K
HF Energy	-340.523771
Nuclear repulsion energy	244.667862

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/6-31G*

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	3093	2946	49.49
2	A1	1964	1870	568.05
3	A1	1601	1525	3.91
4	A1	1434	1366	2.89
5	A1	1245	1185	233.79
6	A1	983	936	14.00
7	A1	839	799	36.45
8	A1	730	696	0.46
9	A2	3122	2973	0.00
10	A2	1277	1216	0.00
11	A2	1199	1142	0.00
12	A2	195i	186i	0.00
13	B1	3142	2992	48.26
14	B1	1291	1230	1.14
15	B1	883	841	1.33
16	B1	756	720	28.57
17	B1	131	125	2.38
18	B2	3085	2938	25.92
19	B2	1587	1511	1.58
20	B2	1442	1373	15.14
21	B2	1231	1172	13.58
22	B2	1083	1032	307.58
23	B2	761	725	0.42
24	B2	507	483	0.03

Unscaled Zero Point Vibrational Energy (zpe) 16595.1 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 15803.6 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/6-31G*

A	B	C
0.26119	0.12732	0.08847

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

Geometric Data calculated at QCISD/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.869
O2	0.000	0.000	2.060
O3	0.000	1.135	0.057
O4	0.000	-1.135	0.057
C5	0.000	0.775	-1.291
C6	0.000	-0.775	-1.291
H7	-0.891	1.191	-1.776
H8	0.891	1.191	-1.776
H9	0.891	-1.191	-1.776
H10	-0.891	-1.191	-1.776

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1914	1.3954	1.3954	2.2947	2.2947	3.0344	3.0344	3.0344	3.0344
O2	1.1914		2.3023	2.3023	3.4397	3.4397	4.1145	4.1145	4.1145	4.1145
O3	1.3954	2.3023		2.2701	1.3954	2.3378	2.0389	2.0389	3.0927	3.0927
O4	1.3954	2.3023	2.2701		2.3378	1.3954	3.0927	3.0927	2.0389	2.0389
C5	2.2947	3.4397	1.3954	2.3378		1.5497	1.0962	1.0962	2.2121	2.2121
C6	2.2947	3.4397	2.3378	1.3954	1.5497		2.2121	2.2121	1.0962	1.0962
H7	3.0344	4.1145	2.0389	3.0927	1.0962	2.2121		1.7812	2.9745	2.3822
H8	3.0344	4.1145	2.0389	3.0927	1.0962	2.2121	1.7812		2.3822	2.9745
H9	3.0344	4.1145	3.0927	2.0389	2.2121	1.0962	2.9745	2.3822		1.7812
H10	3.0344	4.1145	3.0927	2.0389	2.2121	1.0962	2.3822	2.9745	1.7812

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	110.610		C1	O4	C6	110.610
O2	C1	O3	125.569		O2	C1	O4	125.569
O3	C1	O4	108.861		O3	C5	C6	104.959
O3	C5	H7	109.237		O3	C5	H8	109.237
O4	C6	C5	104.959		O4	C6	H9	109.237
O4	C6	H10	109.237		C5	C6	H9	112.316
C5	C6	H10	112.316		C6	C5	H7	112.316
C6	C5	H8	112.316		H7	C5	H8	108.666
H9	C6	H10	108.666

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-341.460657
Energy at 298.15K	-341.467081
HF Energy	-340.523923
Nuclear repulsion energy	245.388284

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/6-31G*

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	3150	3000	15.53
2	A	3073	2927	24.87
3	A	1967	1873	547.97
4	A	1586	1510	3.92
5	A	1440	1371	10.52
6	A	1283	1222	16.22
7	A	1240	1181	149.97
8	A	1182	1126	55.63
9	A	984	937	5.93
10	A	835	795	40.08
11	A	726	692	0.65
12	A	162	154	0.91
13	B	3159	3009	29.40
14	B	3076	2930	45.60
15	B	1577	1502	2.62
16	B	1433	1364	13.06
17	B	1293	1232	4.60
18	B	1202	1145	11.27
19	B	1078	1026	282.58
20	B	929	885	8.25
21	B	770	734	29.77
22	B	688	655	1.45
23	B	507	483	0.01
24	B	145	138	2.08

Unscaled Zero Point Vibrational Energy (zpe) 16742.0 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 15943.4 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 QCISD/6-31G*

A	B	C
0.26303	0.12790	0.09002

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

Geometric Data calculated at QCISD/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.862
O2	0.000	0.000	2.053
O3	0.000	1.135	0.044
O4	0.000	-1.135	0.044
C5	0.221	0.734	-1.279
C6	-0.221	-0.734	-1.279
H7	-0.369	1.366	-1.949
H8	1.286	0.840	-1.526
H9	0.369	-1.366	-1.949
H10	-1.286	-0.840	-1.526

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1911	1.3994	1.3994	2.2742	2.2742	3.1473	2.8396	3.1473	2.8396
O2	1.1911		2.3081	2.3081	3.4193	3.4193	4.2452	3.8951	4.2452	3.8951
O3	1.3994	2.3081		2.2697	1.3994	2.3000	2.0397	2.0506	3.2187	2.8314
O4	1.3994	2.3081	2.2697		2.3000	1.3994	3.2187	2.8314	2.0397	2.0506
C5	2.2742	3.4193	1.3994	2.3000		1.5329	1.0939	1.0989	2.2092	2.1929
C6	2.2742	3.4193	2.3000	1.3994	1.5329		2.2092	2.1929	1.0939	1.0989
H7	3.1473	4.2452	2.0397	3.2187	1.0939	2.2092		1.7880	2.8298	2.4257
H8	2.8396	3.8951	2.0506	2.8314	1.0989	2.1929	1.7880		2.4257	3.0722
H9	3.1473	4.2452	3.2187	2.0397	2.2092	1.0939	2.8298	2.4257		1.7880
H10	2.8396	3.8951	2.8314	2.0506	2.1929	1.0989	2.4257	3.0722	1.7880

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	108.699		C1	O4	C6	108.699
O2	C1	O3	125.809		O2	C1	O4	125.809
O3	C1	O4	108.383		O3	C5	C6	103.232
O3	C5	H7	109.171		O3	C5	H8	109.748
O4	C6	C5	103.232		O4	C6	H9	109.171
O4	C6	H10	109.748		C5	C6	H9	113.437
C5	C6	H10	111.805		C6	C5	H7	113.437
C6	C5	H8	111.805		H7	C5	H8	109.253
H9	C6	H10	109.253

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability