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

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-341.668536
Energy at 298.15K
HF Energy	-340.561806
Nuclear repulsion energy	245.876424

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 MP2/6-31G(2df,p)

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	2949	47.08
2	A1	1948	1840	520.59
3	A1	1577	1490	3.19
4	A1	1415	1336	0.22
5	A1	1229	1161	227.93
6	A1	980	926	11.06
7	A1	842	796	37.38
8	A1	729	688	0.13
9	A2	3164	2988	0.00
10	A2	1275	1204	0.00
11	A2	1188	1122	0.00
12	A2	187i	176i	0.00
13	B1	3185	3008	29.29
14	B1	1291	1220	1.33
15	B1	871	822	0.63
16	B1	776	733	20.05
17	B1	137	130	1.75
18	B2	3117	2944	19.15
19	B2	1565	1478	2.86
20	B2	1430	1351	13.11
21	B2	1221	1153	8.48
22	B2	1060	1001	283.04
23	B2	756	714	0.87
24	B2	511	483	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16601.2 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 15679.8 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 MP2/6-31G(2df,p)

A	B	C
0.26283	0.12891	0.08940

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.862
O2	0.000	0.000	2.047
O3	0.000	1.131	0.058
O4	0.000	-1.131	0.058
C5	0.000	0.774	-1.283
C6	0.000	-0.774	-1.283
H7	-0.887	1.183	-1.769
H8	0.887	1.183	-1.769
H9	0.887	-1.183	-1.769
H10	-0.887	-1.183	-1.769

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1850	1.3879	1.3879	2.2802	2.2802	3.0181	3.0181	3.0181	3.0181
O2	1.1850		2.2881	2.2881	3.4186	3.4186	4.0924	4.0924	4.0924	4.0924
O3	1.3879	2.2881		2.2628	1.3879	2.3299	2.0316	2.0316	3.0795	3.0795
O4	1.3879	2.2881	2.2628		2.3299	1.3879	3.0795	3.0795	2.0316	2.0316
C5	2.2802	3.4186	1.3879	2.3299		1.5476	1.0913	1.0913	2.2032	2.2032
C6	2.2802	3.4186	2.3299	1.3879	1.5476		2.2032	2.2032	1.0913	1.0913
H7	3.0181	4.0924	2.0316	3.0795	1.0913	2.2032		1.7744	2.9582	2.3669
H8	3.0181	4.0924	2.0316	3.0795	1.0913	2.2032	1.7744		2.3669	2.9582
H9	3.0181	4.0924	3.0795	2.0316	2.2032	1.0913	2.9582	2.3669		1.7744
H10	3.0181	4.0924	3.0795	2.0316	2.2032	1.0913	2.3669	2.9582	1.7744

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	110.464		C1	O4	C6	110.464
O2	C1	O3	125.395		O2	C1	O4	125.395
O3	C1	O4	109.211		O3	C5	C6	104.930
O3	C5	H7	109.481		O3	C5	H8	109.481
O4	C6	C5	104.930		O4	C6	H9	109.481
O4	C6	H10	109.481		C5	C6	H9	112.048
C5	C6	H10	112.048		C6	C5	H7	112.048
C6	C5	H8	112.048		H7	C5	H8	108.767
H9	C6	H10	108.767

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-341.669634
Energy at 298.15K	-341.676070
HF Energy	-340.561623
Nuclear repulsion energy	246.545340

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 MP2/6-31G(2df,p)

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	3186	3010	10.02
2	A	3105	2933	28.18
3	A	1951	1842	503.19
4	A	1561	1475	3.54
5	A	1420	1341	4.93
6	A	1280	1209	19.20
7	A	1227	1159	149.70
8	A	1169	1104	49.69
9	A	981	926	4.64
10	A	837	791	40.99
11	A	725	685	0.25
12	A	154	146	0.56
13	B	3198	3020	18.00
14	B	3108	2936	32.09
15	B	1554	1467	4.06
16	B	1419	1341	10.66
17	B	1292	1220	4.10
18	B	1194	1128	6.84
19	B	1052	993	261.00
20	B	917	866	8.55
21	B	785	741	20.89
22	B	680	642	0.61
23	B	511	483	0.03
24	B	149	141	1.55

Unscaled Zero Point Vibrational Energy (zpe) 16726.7 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 15798.4 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 MP2/6-31G(2df,p)

A	B	C
0.26456	0.12945	0.09087

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

Geometric Data calculated at MP2/6-31G(2df,p)

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	2.041
O3	0.000	1.131	0.045
O4	0.000	-1.131	0.045
C5	0.213	0.735	-1.272
C6	-0.213	-0.735	-1.272
H7	-0.386	1.354	-1.938
H8	1.271	0.847	-1.527
H9	0.386	-1.354	-1.938
H10	-1.271	-0.847	-1.527

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1847	1.3918	1.3918	2.2611	2.2611	3.1285	2.8310	3.1285	2.8310
O2	1.1847		2.2937	2.2937	3.3996	3.3996	4.2202	3.8813	4.2202	3.8813
O3	1.3918	2.2937		2.2628	1.3918	2.2945	2.0326	2.0423	3.2031	2.8293
O4	1.3918	2.2937	2.2628		2.2945	1.3918	3.2031	2.8293	2.0326	2.0423
C5	2.2611	3.3996	1.3918	2.2945		1.5314	1.0892	1.0941	2.1999	2.1850
C6	2.2611	3.3996	2.2945	1.3918	1.5314		2.1999	2.1850	1.0892	1.0941
H7	3.1285	4.2202	2.0326	3.2031	1.0892	2.1999		1.7813	2.8163	2.4078
H8	2.8310	3.8813	2.0423	2.8293	1.0941	2.1850	1.7813		2.4078	3.0554
H9	3.1285	4.2202	3.2031	2.0326	2.1999	1.0892	2.8163	2.4078		1.7813
H10	2.8310	3.8813	2.8293	2.0423	2.1850	1.0941	2.4078	3.0554	1.7813

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	108.649		C1	O4	C6	108.649
O2	C1	O3	125.618		O2	C1	O4	125.618
O3	C1	O4	108.765		O3	C5	C6	103.329
O3	C5	H7	109.427		O3	C5	H8	109.905
O4	C6	C5	103.329		O4	C6	H9	109.427
O4	C6	H10	109.905		C5	C6	H9	113.087
C5	C6	H10	111.574		C6	C5	H7	113.087
C6	C5	H8	111.574		H7	C5	H8	109.350
H9	C6	H10	109.350

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability