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

Energy calculated at B2PLYP=FULL/aug-cc-pVDZ

	hartrees
Energy at 0K	-342.153671
Energy at 298.15K
HF Energy	-341.819177
Nuclear repulsion energy	244.271266

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 B2PLYP=FULL/aug-cc-pVDZ

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	3088	2970	64.49
2	A1	1885	1813	618.21
3	A1	1544	1485	1.10
4	A1	1395	1341	0.01
5	A1	1189	1143	230.97
6	A1	962	925	13.50
7	A1	810	779	42.85
8	A1	716	688	0.30
9	A2	3122	3003	0.00
10	A2	1253	1205	0.00
11	A2	1169	1124	0.00
12	A2	179i	172i	0.00
13	B1	3145	3025	37.64
14	B1	1266	1217	2.22
15	B1	862	829	0.53
16	B1	751	722	20.71
17	B1	140	135	1.78
18	B2	3080	2963	20.66
19	B2	1533	1474	3.85
20	B2	1396	1343	11.88
21	B2	1177	1132	2.17
22	B2	1020	981	296.47
23	B2	743	715	4.24
24	B2	496	477	0.19

Unscaled Zero Point Vibrational Energy (zpe) 16280.5 cm^-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 15658.6 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 B2PLYP=FULL/aug-cc-pVDZ

A	B	C
0.26033	0.12690	0.08819

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

Geometric Data calculated at B2PLYP=FULL/aug-cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.871
O2	0.000	0.000	2.062
O3	0.000	1.138	0.057
O4	0.000	-1.138	0.057
C5	0.000	0.775	-1.294
C6	0.000	-0.775	-1.294
H7	-0.894	1.191	-1.776
H8	0.894	1.191	-1.776
H9	0.894	-1.191	-1.776
H10	-0.894	-1.191	-1.776

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1910	1.3990	1.3990	2.3004	2.3004	3.0377	3.0377	3.0377	3.0377
O2	1.1910		2.3056	2.3056	3.4452	3.4452	4.1175	4.1175	4.1175	4.1175
O3	1.3990	2.3056		2.2750	1.3990	2.3420	2.0402	2.0402	3.0954	3.0954
O4	1.3990	2.3056	2.2750		2.3420	1.3990	3.0954	3.0954	2.0402	2.0402
C5	2.3004	3.4452	1.3990	2.3420		1.5507	1.0970	1.0970	2.2129	2.2129
C6	2.3004	3.4452	2.3420	1.3990	1.5507		2.2129	2.2129	1.0970	1.0970
H7	3.0377	4.1175	2.0402	3.0954	1.0970	2.2129		1.7870	2.9778	2.3819
H8	3.0377	4.1175	2.0402	3.0954	1.0970	2.2129	1.7870		2.3819	2.9778
H9	3.0377	4.1175	3.0954	2.0402	2.2129	1.0970	2.9778	2.3819		1.7870
H10	3.0377	4.1175	3.0954	2.0402	2.2129	1.0970	2.3819	2.9778	1.7870

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	110.600		C1	O4	C6	110.600
O2	C1	O3	125.603		O2	C1	O4	125.603
O3	C1	O4	108.794		O3	C5	C6	105.003
O3	C5	H7	109.046		O3	C5	H8	109.046
O4	C6	C5	105.003		O4	C6	H9	109.046
O4	C6	H10	109.046		C5	C6	H9	112.264
C5	C6	H10	112.264		C6	C5	H7	112.264
C6	C5	H8	112.264		H7	C5	H8	109.074
H9	C6	H10	109.074

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B2PLYP=FULL/aug-cc-pVDZ

	hartrees
Energy at 0K	-342.154461
Energy at 298.15K	-342.160821
HF Energy	-341.819567
Nuclear repulsion energy	244.824112

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 B2PLYP=FULL/aug-cc-pVDZ

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	3146	3026	15.81
2	A	3068	2951	38.27
3	A	1887	1815	603.12
4	A	1533	1474	1.32
5	A	1398	1345	2.76
6	A	1254	1206	15.57
7	A	1192	1147	128.82
8	A	1147	1103	82.81
9	A	962	926	6.57
10	A	805	774	45.97
11	A	713	685	0.51
12	A	138	132	0.44
13	B	3158	3037	23.50
14	B	3071	2954	39.83
15	B	1524	1466	5.06
16	B	1389	1336	9.78
17	B	1265	1216	5.26
18	B	1157	1112	3.36
19	B	1016	977	265.41
20	B	892	858	20.42
21	B	759	730	20.86
22	B	685	659	1.70
23	B	496	477	0.33
24	B	149	143	1.55

Unscaled Zero Point Vibrational Energy (zpe) 16400.7 cm^-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 15774.2 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 B2PLYP=FULL/aug-cc-pVDZ

A	B	C
0.26182	0.12733	0.08939

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

Geometric Data calculated at B2PLYP=FULL/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.867
O2	0.000	0.000	2.057
O3	0.000	1.137	0.047
O4	0.000	-1.137	0.047
C5	0.196	0.743	-1.285
C6	-0.196	-0.743	-1.285
H7	-0.438	1.353	-1.937
H8	1.251	0.889	-1.557
H9	0.438	-1.353	-1.937
H10	-1.251	-0.889	-1.557

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1908	1.4023	1.4023	2.2845	2.2845	3.1434	2.8686	3.1434	2.8686
O2	1.1908		2.3103	2.3103	3.4294	3.4294	4.2397	3.9266	4.2397	3.9266
O3	1.4023	2.3103		2.2749	1.4023	2.3123	2.0423	2.0487	3.2138	2.8713
O4	1.4023	2.3103	2.2749		2.3123	1.4023	3.2138	2.8713	2.0423	2.0487
C5	2.2845	3.4294	1.4023	2.3123		1.5367	1.0950	1.0997	2.2086	2.1983
C6	2.2845	3.4294	2.3123	1.4023	1.5367		2.2086	2.1983	1.0950	1.0997
H7	3.1434	4.2397	2.0423	3.2138	1.0950	2.2086		1.7924	2.8449	2.4158
H8	2.8686	3.9266	2.0487	2.8713	1.0997	2.1983	1.7924		2.4158	3.0702
H9	3.1434	4.2397	3.2138	2.0423	2.2086	1.0950	2.8449	2.4158		1.7924
H10	2.8686	3.9266	2.8713	2.0487	2.1983	1.0997	2.4158	3.0702	1.7924

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	109.089		C1	O4	C6	109.089
O2	C1	O3	125.791		O2	C1	O4	125.791
O3	C1	O4	108.419		O3	C5	C6	103.678
O3	C5	H7	109.114		O3	C5	H8	109.344
O4	C6	C5	103.678		O4	C6	H9	109.114
O4	C6	H10	109.344		C5	C6	H9	113.054
C5	C6	H10	111.923		C6	C5	H7	113.054
C6	C5	H8	111.923		H7	C5	H8	109.515
H9	C6	H10	109.515

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability