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

Energy calculated at MP2/6-31G**

	hartrees
Energy at 0K	-341.461759
Energy at 298.15K
HF Energy	-340.529695
Nuclear repulsion energy	244.566360

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**

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	3151	2951	52.44
2	A1	1942	1819	520.37
3	A1	1607	1505	5.28
4	A1	1434	1343	2.41
5	A1	1224	1146	232.46
6	A1	985	922	14.21
7	A1	832	780	40.67
8	A1	724	678	0.06
9	A2	3196	2993	0.00
10	A2	1280	1199	0.00
11	A2	1196	1120	0.00
12	A2	197i	185i	0.00
13	B1	3216	3012	42.30
14	B1	1293	1211	1.09
15	B1	886	830	1.19
16	B1	743	696	23.33
17	B1	139	131	2.40
18	B2	3145	2945	23.46
19	B2	1591	1490	1.27
20	B2	1440	1349	16.26
21	B2	1216	1139	12.07
22	B2	1056	989	315.66
23	B2	753	705	1.01
24	B2	503	471	0.01

Unscaled Zero Point Vibrational Energy (zpe) 16677.3 cm^-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 15618.3 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 MP2/6-31G**

A	B	C
0.26148	0.12700	0.08832

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

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

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	2.064
O3	0.000	1.136	0.056
O4	0.000	-1.136	0.056
C5	0.000	0.773	-1.293
C6	0.000	-0.773	-1.293
H7	-0.886	1.184	-1.776
H8	0.886	1.184	-1.776
H9	0.886	-1.184	-1.776
H10	-0.886	-1.184	-1.776

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1953	1.3971	1.3971	2.2959	2.2959	3.0299	3.0299	3.0299	3.0299
O2	1.1953		2.3073	2.3073	3.4450	3.4450	4.1147	4.1147	4.1147	4.1147
O3	1.3971	2.3073		2.2726	1.3971	2.3379	2.0352	2.0352	3.0862	3.0862
O4	1.3971	2.3073	2.2726		2.3379	1.3971	3.0862	3.0862	2.0352	2.0352
C5	2.2959	3.4450	1.3971	2.3379		1.5463	1.0894	1.0894	2.2020	2.2020
C6	2.2959	3.4450	2.3379	1.3971	1.5463		2.2020	2.2020	1.0894	1.0894
H7	3.0299	4.1147	2.0352	3.0862	1.0894	2.2020		1.7721	2.9579	2.3683
H8	3.0299	4.1147	2.0352	3.0862	1.0894	2.2020	1.7721		2.3683	2.9579
H9	3.0299	4.1147	3.0862	2.0352	2.2020	1.0894	2.9579	2.3683		1.7721
H10	3.0299	4.1147	3.0862	2.0352	2.2020	1.0894	2.3683	2.9579	1.7721

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	110.509		C1	O4	C6	110.509
O2	C1	O3	125.575		O2	C1	O4	125.575
O3	C1	O4	108.849		O3	C5	C6	105.067
O3	C5	H7	109.248		O3	C5	H8	109.248
O4	C6	C5	105.067		O4	C6	H9	109.248
O4	C6	H10	109.248		C5	C6	H9	112.163
C5	C6	H10	112.163		C6	C5	H7	112.163
C6	C5	H8	112.163		H7	C5	H8	108.843
H9	C6	H10	108.843

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/6-31G**

	hartrees
Energy at 0K	-341.463315
Energy at 298.15K	-341.469771
HF Energy	-340.529684
Nuclear repulsion energy	245.361385

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**

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	3220	3015	12.01
2	A	3133	2934	29.79
3	A	1944	1820	498.98
4	A	1589	1488	5.29
5	A	1441	1349	10.46
6	A	1287	1205	15.75
7	A	1225	1147	119.30
8	A	1175	1101	83.87
9	A	987	925	6.26
10	A	827	775	45.28
11	A	719	674	0.17
12	A	180	168	0.89
13	B	3230	3025	26.36
14	B	3136	2937	41.12
15	B	1581	1481	2.27
16	B	1432	1341	13.44
17	B	1293	1211	4.14
18	B	1187	1112	9.14
19	B	1050	984	281.87
20	B	929	870	15.88
21	B	760	712	24.64
22	B	678	635	1.49
23	B	503	471	0.07
24	B	152	143	2.11

Unscaled Zero Point Vibrational Energy (zpe) 16829.6 cm^-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 15760.9 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 MP2/6-31G**

A	B	C
0.26345	0.12766	0.09002

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

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

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	2.057
O3	0.000	1.136	0.041
O4	0.000	-1.136	0.041
C5	0.230	0.728	-1.279
C6	-0.230	-0.728	-1.279
H7	-0.340	1.362	-1.954
H8	1.294	0.814	-1.512
H9	0.340	-1.362	-1.954
H10	-1.294	-0.814	-1.512

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1951	1.4014	1.4014	2.2730	2.2730	3.1458	2.8234	3.1458	2.8234
O2	1.1951		2.3136	2.3136	3.4223	3.4223	4.2489	3.8825	4.2489	3.8825
O3	1.4014	2.3136		2.2727	1.4014	2.2964	2.0364	2.0476	3.2151	2.8090
O4	1.4014	2.3136	2.2727		2.2964	1.4014	3.2151	2.8090	2.0364	2.0476
C5	2.2730	3.4223	1.4014	2.2964		1.5274	1.0872	1.0923	2.1988	2.1807
C6	2.2730	3.4223	2.2964	1.4014	1.5274		2.1988	2.1807	1.0872	1.0923
H7	3.1458	4.2489	2.0364	3.2151	1.0872	2.1988		1.7795	2.8073	2.4161
H8	2.8234	3.8825	2.0476	2.8090	1.0923	2.1807	1.7795		2.4161	3.0574
H9	3.1458	4.2489	3.2151	2.0364	2.1988	1.0872	2.8073	2.4161		1.7795
H10	2.8234	3.8825	2.8090	2.0476	2.1807	1.0923	2.4161	3.0574	1.7795

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	108.380		C1	O4	C6	108.380
O2	C1	O3	125.820		O2	C1	O4	125.820
O3	C1	O4	108.359		O3	C5	C6	103.186
O3	C5	H7	109.174		O3	C5	H8	109.771
O4	C6	C5	103.186		O4	C6	H9	109.174
O4	C6	H10	109.771		C5	C6	H9	113.413
C5	C6	H10	111.621		C6	C5	H7	113.413
C6	C5	H8	111.621		H7	C5	H8	109.468
H9	C6	H10	109.468

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability