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

Energy calculated at MP3=FULL/6-31+G**

	hartrees
Energy at 0K	-341.515178
Energy at 298.15K
HF Energy	-340.539527
Nuclear repulsion energy	245.613006

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 MP3=FULL/6-31+G**

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	3164	2948	55.58
2	A1	1989	1853	700.80
3	A1	1613	1503	3.68
4	A1	1452	1352	1.89
5	A1	1265	1178	256.47
6	A1	987	919	15.31
7	A1	852	794	45.13
8	A1	739	689	0.94
9	A2	3200	2982	0.00
10	A2	1289	1201	0.00
11	A2	1205	1122	0.00
12	A2	200i	186i	0.00
13	B1	3221	3000	37.79
14	B1	1303	1213	2.93
15	B1	885	824	1.34
16	B1	775	722	29.98
17	B1	123	115	2.62
18	B2	3157	2941	20.42
19	B2	1599	1490	3.33
20	B2	1459	1359	18.54
21	B2	1251	1166	14.43
22	B2	1089	1015	323.89
23	B2	770	717	0.87
24	B2	516	481	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16850.8 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 15698.2 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 MP3=FULL/6-31+G**

A	B	C
0.26296	0.12832	0.08912

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

Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.866
O2	0.000	0.000	2.051
O3	0.000	1.131	0.057
O4	0.000	-1.131	0.057
C5	0.000	0.774	-1.287
C6	0.000	-0.774	-1.287
H7	-0.885	1.184	-1.767
H8	0.885	1.184	-1.767
H9	0.885	-1.184	-1.767
H10	-0.885	-1.184	-1.767

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1850	1.3910	1.3910	2.2882	2.2882	3.0202	3.0202	3.0202	3.0202
O2	1.1850		2.2929	2.2929	3.4270	3.4270	4.0948	4.0948	4.0948	4.0948
O3	1.3910	2.2929		2.2625	1.3910	2.3313	2.0283	2.0283	3.0777	3.0777
O4	1.3910	2.2929	2.2625		2.3313	1.3910	3.0777	3.0777	2.0283	2.0283
C5	2.2882	3.4270	1.3910	2.3313		1.5470	1.0874	1.0874	2.2014	2.2014
C6	2.2882	3.4270	2.3313	1.3910	1.5470		2.2014	2.2014	1.0874	1.0874
H7	3.0202	4.0948	2.0283	3.0777	1.0874	2.2014		1.7700	2.9566	2.3682
H8	3.0202	4.0948	2.0283	3.0777	1.0874	2.2014	1.7700		2.3682	2.9566
H9	3.0202	4.0948	3.0777	2.0283	2.2014	1.0874	2.9566	2.3682		1.7700
H10	3.0202	4.0948	3.0777	2.0283	2.2014	1.0874	2.3682	2.9566	1.7700

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	110.677		C1	O4	C6	110.677
O2	C1	O3	125.581		O2	C1	O4	125.581
O3	C1	O4	108.838		O3	C5	C6	104.904
O3	C5	H7	109.244		O3	C5	H8	109.244
O4	C6	C5	104.904		O4	C6	H9	109.244
O4	C6	H10	109.244		C5	C6	H9	112.187
C5	C6	H10	112.187		C6	C5	H7	112.187
C6	C5	H8	112.187		H7	C5	H8	108.954
H9	C6	H10	108.954

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP3=FULL/6-31+G**

	hartrees
Energy at 0K	-341.516412
Energy at 298.15K	-341.522883
HF Energy	-340.539825
Nuclear repulsion energy	246.311885

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 MP3=FULL/6-31+G**

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	3225	3004	15.07
2	A	3142	2928	29.56
3	A	1993	1857	676.65
4	A	1598	1489	3.89
5	A	1457	1357	9.12
6	A	1296	1207	18.92
7	A	1258	1172	184.23
8	A	1191	1110	42.35
9	A	987	920	5.88
10	A	849	791	48.95
11	A	735	685	1.22
12	A	160	149	0.88
13	B	3234	3013	22.54
14	B	3146	2931	40.30
15	B	1589	1481	4.57
16	B	1449	1350	16.05
17	B	1307	1217	7.06
18	B	1224	1140	11.74
19	B	1084	1010	297.08
20	B	933	870	9.12
21	B	789	735	29.70
22	B	697	649	1.97
23	B	517	481	0.01
24	B	140	130	2.22

Unscaled Zero Point Vibrational Energy (zpe) 16999.3 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 15836.6 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 MP3=FULL/6-31+G**

A	B	C
0.26473	0.12890	0.09061

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

Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.860
O2	0.000	0.000	2.045
O3	0.000	1.131	0.044
O4	0.000	-1.131	0.044
C5	0.214	0.735	-1.275
C6	-0.214	-0.735	-1.275
H7	-0.382	1.355	-1.936
H8	1.269	0.848	-1.526
H9	0.382	-1.355	-1.936
H10	-1.269	-0.848	-1.526

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1847	1.3945	1.3945	2.2686	2.2686	3.1307	2.8328	3.1307	2.8328
O2	1.1847		2.2981	2.2981	3.4074	3.4074	4.2226	3.8836	4.2226	3.8836
O3	1.3945	2.2981		2.2619	1.3945	2.2955	2.0293	2.0392	3.2015	2.8272
O4	1.3945	2.2981	2.2619		2.2955	1.3945	3.2015	2.8272	2.0293	2.0392
C5	2.2686	3.4074	1.3945	2.2955		1.5312	1.0852	1.0903	2.1987	2.1840
C6	2.2686	3.4074	2.2955	1.3945	1.5312		2.1987	2.1840	1.0852	1.0903
H7	3.1307	4.2226	2.0293	3.2015	1.0852	2.1987		1.7761	2.8167	2.4100
H8	2.8328	3.8836	2.0392	2.8272	1.0903	2.1840	1.7761		2.4100	3.0530
H9	3.1307	4.2226	3.2015	2.0293	2.1987	1.0852	2.8167	2.4100		1.7761
H10	2.8328	3.8836	2.8272	2.0392	2.1840	1.0903	2.4100	3.0530	1.7761

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	108.867		C1	O4	C6	108.867
O2	C1	O3	125.804		O2	C1	O4	125.804
O3	C1	O4	108.392		O3	C5	C6	103.269
O3	C5	H7	109.217		O3	C5	H8	109.704
O4	C6	C5	103.269		O4	C6	H9	109.217
O4	C6	H10	109.704		C5	C6	H9	113.253
C5	C6	H10	111.732		C6	C5	H7	113.253
C6	C5	H8	111.732		H7	C5	H8	109.461
H9	C6	H10	109.461

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability