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

Energy calculated at MP2=FULL/STO-3G

	hartrees
Energy at 0K	-336.403154
Energy at 298.15K
HF Energy	-336.089441
Nuclear repulsion energy	236.567588

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/STO-3G

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	3369	2995	8.01
2	A1	1892	1682	150.87
3	A1	1719	1528	5.10
4	A1	1481	1317	3.00
5	A1	1253	1114	69.06
6	A1	1053	936	10.76
7	A1	838	745	24.73
8	A1	702	624	0.11
9	A2	3473	3087	0.00
10	A2	1356	1205	0.00
11	A2	1217	1082	0.00
12	A2	90i	80i	0.00
13	B1	3480	3093	7.17
14	B1	1314	1168	4.76
15	B1	908	807	1.08
16	B1	611	543	15.04
17	B1	102	91	2.22
18	B2	3366	2992	3.07
19	B2	1711	1521	0.14
20	B2	1513	1345	5.90
21	B2	1289	1146	73.09
22	B2	1121	996	108.56
23	B2	788	700	0.02
24	B2	475	422	1.25

Unscaled Zero Point Vibrational Energy (zpe) 17469.9 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 15529.0 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/STO-3G

A	B	C
0.23924	0.12099	0.08295

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

Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.873
O2	0.000	0.000	2.117
O3	0.000	1.205	0.066
O4	0.000	-1.205	0.066
C5	0.000	0.790	-1.324
C6	0.000	-0.790	-1.324
H7	-0.902	1.194	-1.835
H8	0.902	1.194	-1.835
H9	0.902	-1.194	-1.835
H10	-0.902	-1.194	-1.835

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2441	1.4506	1.4506	2.3349	2.3349	3.0946	3.0946	3.0946	3.0946
O2	1.2441		2.3793	2.3793	3.5308	3.5308	4.2265	4.2265	4.2265	4.2265
O3	1.4506	2.3793		2.4103	1.4506	2.4314	2.1044	2.1044	3.1914	3.1914
O4	1.4506	2.3793	2.4103		2.4314	1.4506	3.1914	3.1914	2.1044	2.1044
C5	2.3349	3.5308	1.4506	2.4314		1.5796	1.1130	1.1130	2.2385	2.2385
C6	2.3349	3.5308	2.4314	1.4506	1.5796		2.2385	2.2385	1.1130	1.1130
H7	3.0946	4.2265	2.1044	3.1914	1.1130	2.2385		1.8043	2.9931	2.3881
H8	3.0946	4.2265	2.1044	3.1914	1.1130	2.2385	1.8043		2.3881	2.9931
H9	3.0946	4.2265	3.1914	2.1044	2.2385	1.1130	2.9931	2.3881		1.8043
H10	3.0946	4.2265	3.1914	2.1044	2.2385	1.1130	2.3881	2.9931	1.8043

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	107.180		C1	O4	C6	107.180
O2	C1	O3	123.819		O2	C1	O4	123.819
O3	C1	O4	112.361		O3	C5	C6	106.639
O3	C5	H7	109.645		O3	C5	H8	109.645
O4	C6	C5	106.639		O4	C6	H9	109.645
O4	C6	H10	109.645		C5	C6	H9	111.299
C5	C6	H10	111.299		C6	C5	H7	111.299
C6	C5	H8	111.299		H7	C5	H8	108.299
H9	C6	H10	108.299

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/STO-3G

	hartrees
Energy at 0K	-336.403166
Energy at 298.15K
HF Energy	-336.089435
Nuclear repulsion energy	236.629348

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/STO-3G

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	3475	3089	0.01
2	A	3369	2994	7.69
3	A	1892	1682	149.68
4	A	1718	1527	5.16
5	A	1484	1319	3.77
6	A	1354	1204	1.25
7	A	1253	1114	61.78
8	A	1215	1080	6.18
9	A	1052	935	9.76
10	A	838	745	24.77
11	A	701	624	0.10
12	A	53i	47i	0.05
13	B	3481	3094	6.89
14	B	3366	2992	3.68
15	B	1710	1520	0.13
16	B	1511	1343	5.92
17	B	1316	1170	8.55
18	B	1284	1141	68.87
19	B	1120	995	107.39
20	B	918	816	0.93
21	B	775	689	0.07
22	B	612	544	15.33
23	B	475	422	1.24
24	B	105	94	2.20

Unscaled Zero Point Vibrational Energy (zpe) 17484.8 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 15542.3 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 MP2=FULL/STO-3G

A	B	C
0.23933	0.12105	0.08310

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

Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.872
O2	0.000	0.000	2.117
O3	0.000	1.205	0.064
O4	0.000	-1.205	0.064
C5	0.077	0.786	-1.323
C6	-0.077	-0.786	-1.323
H7	-0.735	1.276	-1.903
H8	1.055	1.093	-1.758
H9	0.735	-1.276	-1.903
H10	-1.055	-1.093	-1.758

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2441	1.4511	1.4511	2.3327	2.3327	3.1421	3.0379	3.1421	3.0379
O2	1.2441		2.3799	2.3799	3.5286	3.5286	4.2811	4.1620	4.2811	4.1620
O3	1.4511	2.3799		2.4104	1.4511	2.4274	2.1017	2.1089	3.2506	3.1171
O4	1.4511	2.3799	2.4104		2.4274	1.4511	3.2506	3.1171	2.1017	2.1089
C5	2.3327	3.5286	1.4511	2.4274		1.5785	1.1122	1.1138	2.2403	2.2359
C6	2.3327	3.5286	2.4274	1.4511	1.5785		2.2403	2.2359	1.1122	1.1138
H7	3.1421	4.2811	2.1017	3.2506	1.1122	2.2403		1.8049	2.9446	2.3944
H8	3.0379	4.1620	2.1089	3.1171	1.1138	2.2359	1.8049		2.3944	3.0377
H9	3.1421	4.2811	3.2506	2.1017	2.2403	1.1122	2.9446	2.3944		1.8049
H10	3.0379	4.1620	3.1171	2.1089	2.2359	1.1138	2.3944	3.0377	1.8049

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	106.984		C1	O4	C6	106.984
O2	C1	O3	123.844		O2	C1	O4	123.844
O3	C1	O4	112.312		O3	C5	C6	106.420
O3	C5	H7	109.449		O3	C5	H8	109.920
O4	C6	C5	106.420		O4	C6	H9	109.449
O4	C6	H10	109.920		C5	C6	H9	111.556
C5	C6	H10	111.118		C6	C5	H7	111.556
C6	C5	H8	111.118		H7	C5	H8	108.360
H9	C6	H10	108.360

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability