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

Energy calculated at MP2=FULL/6-31G*

	hartrees
Energy at 0K	-341.453486
Energy at 298.15K
HF Energy	-340.523604
Nuclear repulsion energy	244.656470

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/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	3131	2950	46.66
2	A1	1946	1834	522.35
3	A1	1611	1517	3.49
4	A1	1435	1352	1.34
5	A1	1228	1157	235.20
6	A1	987	930	13.37
7	A1	833	785	39.90
8	A1	725	683	0.07
9	A2	3172	2989	0.00
10	A2	1285	1211	0.00
11	A2	1202	1132	0.00
12	A2	199i	187i	0.00
13	B1	3192	3008	38.50
14	B1	1299	1223	0.86
15	B1	889	837	0.83
16	B1	749	706	23.35
17	B1	139	131	2.57
18	B2	3125	2944	21.64
19	B2	1596	1504	1.75
20	B2	1443	1360	12.23
21	B2	1221	1151	12.07
22	B2	1058	997	322.96
23	B2	754	711	1.00
24	B2	504	475	0.02

Unscaled Zero Point Vibrational Energy (zpe) 16662.4 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 15699.4 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=FULL/6-31G*

A	B	C
0.26160	0.12715	0.08842

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.868
O2	0.000	0.000	2.063
O3	0.000	1.135	0.056
O4	0.000	-1.135	0.056
C5	0.000	0.773	-1.292
C6	0.000	-0.773	-1.292
H7	-0.889	1.188	-1.775
H8	0.889	1.188	-1.775
H9	0.889	-1.188	-1.775
H10	-0.889	-1.188	-1.775

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1945	1.3958	1.3958	2.2945	2.2945	3.0308	3.0308	3.0308	3.0308
O2	1.1945		2.3055	2.3055	3.4427	3.4427	4.1142	4.1142	4.1142	4.1142
O3	1.3958	2.3055		2.2704	1.3958	2.3364	2.0357	2.0357	3.0883	3.0883
O4	1.3958	2.3055	2.2704		2.3364	1.3958	3.0883	3.0883	2.0357	2.0357
C5	2.2945	3.4427	1.3958	2.3364		1.5463	1.0930	1.0930	2.2064	2.2064
C6	2.2945	3.4427	2.3364	1.3958	1.5463		2.2064	2.2064	1.0930	1.0930
H7	3.0308	4.1142	2.0357	3.0883	1.0930	2.2064		1.7775	2.9670	2.3756
H8	3.0308	4.1142	2.0357	3.0883	1.0930	2.2064	1.7775		2.3756	2.9670
H9	3.0308	4.1142	3.0883	2.0357	2.2064	1.0930	2.9670	2.3756		1.7775
H10	3.0308	4.1142	3.0883	2.0357	2.2064	1.0930	2.3756	2.9670	1.7775

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	110.551		C1	O4	C6	110.551
O2	C1	O3	125.584		O2	C1	O4	125.584
O3	C1	O4	108.832		O3	C5	C6	105.033
O3	C5	H7	109.151		O3	C5	H8	109.151
O4	C6	C5	105.033		O4	C6	H9	109.151
O4	C6	H10	109.151		C5	C6	H9	112.294
C5	C6	H10	112.294		C6	C5	H7	112.294
C6	C5	H8	112.294		H7	C5	H8	108.797
H9	C6	H10	108.797

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/6-31G*

	hartrees
Energy at 0K	-341.455069
Energy at 298.15K	-341.461516
HF Energy	-340.523565
Nuclear repulsion energy	245.454234

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/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	3196	3011	10.95
2	A	3112	2933	25.89
3	A	1948	1835	500.67
4	A	1594	1502	3.56
5	A	1441	1358	8.52
6	A	1290	1216	17.67
7	A	1229	1158	119.32
8	A	1179	1111	85.82
9	A	990	933	5.72
10	A	828	780	44.40
11	A	721	679	0.17
12	A	178	168	0.98
13	B	3206	3021	23.38
14	B	3116	2936	38.18
15	B	1585	1494	3.04
16	B	1434	1351	10.06
17	B	1298	1223	3.71
18	B	1191	1123	9.23
19	B	1052	992	287.41
20	B	932	878	16.57
21	B	766	721	24.82
22	B	680	640	1.26
23	B	504	475	0.11
24	B	152	144	2.27

Unscaled Zero Point Vibrational Energy (zpe) 16811.6 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 15839.9 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/6-31G*

A	B	C
0.26363	0.12779	0.09013

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.861
O2	0.000	0.000	2.055
O3	0.000	1.135	0.041
O4	0.000	-1.135	0.041
C5	0.231	0.728	-1.278
C6	-0.231	-0.728	-1.278
H7	-0.340	1.366	-1.954
H8	1.299	0.814	-1.510
H9	0.340	-1.366	-1.954
H10	-1.299	-0.814	-1.510

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1943	1.4002	1.4002	2.2716	2.2716	3.1473	2.8235	3.1473	2.8235
O2	1.1943		2.3120	2.3120	3.4200	3.4200	4.2492	3.8811	4.2492	3.8811
O3	1.4002	2.3120		2.2703	1.4002	2.2946	2.0370	2.0485	3.2175	2.8097
O4	1.4002	2.3120	2.2703		2.2946	1.4002	3.2175	2.8097	2.0370	2.0485
C5	2.2716	3.4200	1.4002	2.2946		1.5271	1.0909	1.0958	2.2028	2.1845
C6	2.2716	3.4200	2.2946	1.4002	1.5271		2.2028	2.1845	1.0909	1.0958
H7	3.1473	4.2492	2.0370	3.2175	1.0909	2.2028		1.7851	2.8156	2.4229
H8	2.8235	3.8811	2.0485	2.8097	1.0958	2.1845	1.7851		2.4229	3.0658
H9	3.1473	4.2492	3.2175	2.0370	2.2028	1.0909	2.8156	2.4229		1.7851
H10	2.8235	3.8811	2.8097	2.0485	2.1845	1.0958	2.4229	3.0658	1.7851

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	108.413		C1	O4	C6	108.413
O2	C1	O3	125.837		O2	C1	O4	125.837
O3	C1	O4	108.326		O3	C5	C6	103.142
O3	C5	H7	109.079		O3	C5	H8	109.702
O4	C6	C5	103.142		O4	C6	H9	109.079
O4	C6	H10	109.702		C5	C6	H9	113.531
C5	C6	H10	111.731		C6	C5	H7	113.531
C6	C5	H8	111.731		H7	C5	H8	109.436
H9	C6	H10	109.436

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability