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

Energy calculated at MP2/aug-cc-pVTZ

	hartrees
Energy at 0K	-341.856266
Energy at 298.15K
HF Energy	-340.659017
Nuclear repulsion energy	245.497483

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/aug-cc-pVTZ

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	3105	2959	57.05
2	A1	1900	1811	602.13
3	A1	1570	1496	1.48
4	A1	1405	1339	0.04
5	A1	1212	1155	244.07
6	A1	973	928	12.60
7	A1	825	786	45.64
8	A1	721	687	0.09
9	A2	3144	2996	0.00
10	A2	1272	1212	0.00
11	A2	1177	1121	0.00
12	A2	191i	182i	0.00
13	B1	3166	3017	25.95
14	B1	1285	1225	2.41
15	B1	867	826	0.40
16	B1	764	728	19.49
17	B1	140	133	2.04
18	B2	3099	2953	15.33
19	B2	1556	1482	4.86
20	B2	1420	1353	10.64
21	B2	1204	1147	5.33
22	B2	1035	986	302.69
23	B2	747	711	2.33
24	B2	507	483	0.20

Unscaled Zero Point Vibrational Energy (zpe) 16449.6 cm^-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 15674.9 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/aug-cc-pVTZ

A	B	C
0.26281	0.12820	0.08905

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

Geometric Data calculated at MP2/aug-cc-pVTZ

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	2.053
O3	0.000	1.133	0.057
O4	0.000	-1.133	0.057
C5	0.000	0.772	-1.288
C6	0.000	-0.772	-1.288
H7	-0.887	1.181	-1.768
H8	0.887	1.181	-1.768
H9	0.887	-1.181	-1.768
H10	-0.887	-1.181	-1.768

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1866	1.3919	1.3919	2.2878	2.2878	3.0199	3.0199	3.0199	3.0199
O2	1.1866		2.2947	2.2947	3.4283	3.4283	4.0962	4.0962	4.0962	4.0962
O3	1.3919	2.2947		2.2653	1.3919	2.3315	2.0296	2.0296	3.0774	3.0774
O4	1.3919	2.2947	2.2653		2.3315	1.3919	3.0774	3.0774	2.0296	2.0296
C5	2.2878	3.4283	1.3919	2.3315		1.5445	1.0884	1.0884	2.1983	2.1983
C6	2.2878	3.4283	2.3315	1.3919	1.5445		2.1983	2.1983	1.0884	1.0884
H7	3.0199	4.0962	2.0296	3.0774	1.0884	2.1983		1.7737	2.9539	2.3621
H8	3.0199	4.0962	2.0296	3.0774	1.0884	2.1983	1.7737		2.3621	2.9539
H9	3.0199	4.0962	3.0774	2.0296	2.1983	1.0884	2.9539	2.3621		1.7737
H10	3.0199	4.0962	3.0774	2.0296	2.1983	1.0884	2.3621	2.9539	1.7737

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	110.534		C1	O4	C6	110.534
O2	C1	O3	125.540		O2	C1	O4	125.540
O3	C1	O4	108.920		O3	C5	C6	105.006
O3	C5	H7	109.220		O3	C5	H8	109.220
O4	C6	C5	105.006		O4	C6	H9	109.220
O4	C6	H10	109.220		C5	C6	H9	112.064
C5	C6	H10	112.064		C6	C5	H7	112.064
C6	C5	H8	112.064		H7	C5	H8	109.143
H9	C6	H10	109.143

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/aug-cc-pVTZ

	hartrees
Energy at 0K	-341.857449
Energy at 298.15K	-341.863882
HF Energy	-340.658914
Nuclear repulsion energy	246.194240

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/aug-cc-pVTZ

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	3166	3017	11.62
2	A	3084	2939	33.83
3	A	1903	1813	582.77
4	A	1554	1481	1.75
5	A	1410	1344	3.18
6	A	1276	1215	18.97
7	A	1212	1154	150.94
8	A	1160	1105	67.61
9	A	975	929	5.38
10	A	820	781	49.61
11	A	717	683	0.25
12	A	161	153	0.58
13	B	3178	3028	15.08
14	B	3089	2943	31.07
15	B	1546	1473	6.11
16	B	1409	1343	8.69
17	B	1283	1223	5.70
18	B	1178	1123	4.94
19	B	1028	980	271.48
20	B	909	866	18.21
21	B	772	735	19.61
22	B	674	643	1.01
23	B	507	483	0.37
24	B	149	142	1.75

Unscaled Zero Point Vibrational Energy (zpe) 16578.4 cm^-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 15797.6 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 MP2/aug-cc-pVTZ

A	B	C
0.26461	0.12877	0.09055

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

Geometric Data calculated at MP2/aug-cc-pVTZ

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	2.046
O3	0.000	1.133	0.044
O4	0.000	-1.133	0.044
C5	0.215	0.733	-1.276
C6	-0.215	-0.733	-1.276
H7	-0.382	1.352	-1.940
H8	1.272	0.843	-1.523
H9	0.382	-1.352	-1.940
H10	-1.272	-0.843	-1.523

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1863	1.3958	1.3958	2.2680	2.2680	3.1321	2.8296	3.1321	2.8296
O2	1.1863		2.3002	2.3002	3.4085	3.4085	4.2261	3.8818	4.2261	3.8818
O3	1.3958	2.3002		2.2653	1.3958	2.2953	2.0322	2.0393	3.2021	2.8242
O4	1.3958	2.3002	2.2653		2.2953	1.3958	3.2021	2.8242	2.0322	2.0393
C5	2.2680	3.4085	1.3958	2.2953		1.5274	1.0864	1.0913	2.1941	2.1804
C6	2.2680	3.4085	2.2953	1.3958	1.5274		2.1941	2.1804	1.0864	1.0913
H7	3.1321	4.2261	2.0322	3.2021	1.0864	2.1941		1.7803	2.8094	2.4041
H8	2.8296	3.8818	2.0393	2.8242	1.0913	2.1804	1.7803		2.4041	3.0516
H9	3.1321	4.2261	3.2021	2.0322	2.1941	1.0864	2.8094	2.4041		1.7803
H10	2.8296	3.8818	2.8242	2.0393	2.1804	1.0913	2.4041	3.0516	1.7803

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	108.675		C1	O4	C6	108.675
O2	C1	O3	125.758		O2	C1	O4	125.758
O3	C1	O4	108.483		O3	C5	C6	103.389
O3	C5	H7	109.279		O3	C5	H8	109.555
O4	C6	C5	103.389		O4	C6	H9	109.279
O4	C6	H10	109.555		C5	C6	H9	113.076
C5	C6	H10	111.653		C6	C5	H7	113.076
C6	C5	H8	111.653		H7	C5	H8	109.674
H9	C6	H10	109.674

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability