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

Energy calculated at B2PLYP=FULL/cc-pVDZ

	hartrees
Energy at 0K	-342.109181
Energy at 298.15K
HF Energy	-341.793482
Nuclear repulsion energy	244.871815

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/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	3083	2955	59.50
2	A1	1936	1855	576.19
3	A1	1541	1477	2.89
4	A1	1396	1338	1.90
5	A1	1210	1160	233.29
6	A1	964	924	12.95
7	A1	830	795	36.22
8	A1	724	694	0.46
9	A2	3114	2985	0.00
10	A2	1250	1198	0.00
11	A2	1169	1120	0.00
12	A2	175i	168i	0.00
13	B1	3136	3006	49.71
14	B1	1265	1213	1.57
15	B1	859	823	0.67
16	B1	757	725	20.15
17	B1	141	135	1.64
18	B2	3074	2946	30.14
19	B2	1528	1465	3.93
20	B2	1409	1350	21.97
21	B2	1196	1146	2.90
22	B2	1050	1007	298.63
23	B2	756	725	2.53
24	B2	506	485	0.02

Unscaled Zero Point Vibrational Energy (zpe) 16358.0 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 15679.1 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/cc-pVDZ

A	B	C
0.26108	0.12778	0.08869

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

Geometric Data calculated at B2PLYP=FULL/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.867
O2	0.000	0.000	2.055
O3	0.000	1.135	0.058
O4	0.000	-1.135	0.058
C5	0.000	0.775	-1.288
C6	0.000	-0.775	-1.288
H7	-0.893	1.190	-1.779
H8	0.893	1.190	-1.779
H9	0.893	-1.190	-1.779
H10	-0.893	-1.190	-1.779

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1883	1.3938	1.3938	2.2903	2.2903	3.0354	3.0354	3.0354	3.0354
O2	1.1883		2.2971	2.2971	3.4321	3.4321	4.1126	4.1126	4.1126	4.1126
O3	1.3938	2.2971		2.2704	1.3938	2.3372	2.0433	2.0433	3.0950	3.0950
O4	1.3938	2.2971	2.2704		2.3372	1.3938	3.0950	3.0950	2.0433	2.0433
C5	2.2903	3.4321	1.3938	2.3372		1.5503	1.1001	1.1001	2.2137	2.2137
C6	2.2903	3.4321	2.3372	1.3938	1.5503		2.2137	2.2137	1.1001	1.1001
H7	3.0354	4.1126	2.0433	3.0950	1.1001	2.2137		1.7858	2.9757	2.3803
H8	3.0354	4.1126	2.0433	3.0950	1.1001	2.2137	1.7858		2.3803	2.9757
H9	3.0354	4.1126	3.0950	2.0433	2.2137	1.1001	2.9757	2.3803		1.7858
H10	3.0354	4.1126	3.0950	2.0433	2.2137	1.1001	2.3803	2.9757	1.7858

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	110.494		C1	O4	C6	110.494
O2	C1	O3	125.465		O2	C1	O4	125.465
O3	C1	O4	109.071		O3	C5	C6	104.971
O3	C5	H7	109.474		O3	C5	H8	109.474
O4	C6	C5	104.971		O4	C6	H9	109.474
O4	C6	H10	109.474		C5	C6	H9	112.162
C5	C6	H10	112.162		C6	C5	H7	112.162
C6	C5	H8	112.162		H7	C5	H8	108.520
H9	C6	H10	108.520

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B2PLYP=FULL/cc-pVDZ

	hartrees
Energy at 0K	-342.109967
Energy at 298.15K	-342.116356
HF Energy	-341.793874
Nuclear repulsion energy	245.438499

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/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	3142	3011	18.18
2	A	3060	2933	32.31
3	A	1937	1857	561.13
4	A	1528	1465	3.26
5	A	1403	1345	8.09
6	A	1256	1204	15.48
7	A	1208	1158	157.30
8	A	1154	1106	51.29
9	A	965	925	6.19
10	A	825	791	39.76
11	A	721	691	0.64
12	A	139	133	0.44
13	B	3152	3021	30.64
14	B	3063	2936	53.30
15	B	1520	1457	5.00
16	B	1402	1344	19.19
17	B	1267	1215	4.98
18	B	1172	1124	3.80
19	B	1044	1001	275.08
20	B	901	864	10.21
21	B	765	733	21.16
22	B	689	661	1.18
23	B	506	485	0.09
24	B	150	144	1.53

Unscaled Zero Point Vibrational Energy (zpe) 16484.7 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 15800.6 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/cc-pVDZ

A	B	C
0.26258	0.12823	0.08993

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

Geometric Data calculated at B2PLYP=FULL/cc-pVDZ

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	2.050
O3	0.000	1.135	0.048
O4	0.000	-1.135	0.048
C5	0.197	0.742	-1.279
C6	-0.197	-0.742	-1.279
H7	-0.432	1.353	-1.939
H8	1.254	0.885	-1.557
H9	0.432	-1.353	-1.939
H10	-1.254	-0.885	-1.557

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1881	1.3970	1.3970	2.2742	2.2742	3.1407	2.8648	3.1407	2.8648
O2	1.1881		2.3018	2.3018	3.4161	3.4161	4.2346	3.9199	4.2346	3.9199
O3	1.3970	2.3018		2.2704	1.3970	2.3072	2.0449	2.0518	3.2134	2.8687
O4	1.3970	2.3018	2.2704		2.3072	1.3970	3.2134	2.8687	2.0449	2.0518
C5	2.2742	3.4161	1.3970	2.3072		1.5361	1.0976	1.1030	2.2099	2.1982
C6	2.2742	3.4161	2.3072	1.3970	1.5361		2.2099	2.1982	1.0976	1.1030
H7	3.1407	4.2346	2.0449	3.2134	1.0976	2.2099		1.7915	2.8411	2.4151
H8	2.8648	3.9199	2.0518	2.8687	1.1030	2.1982	1.7915		2.4151	3.0705
H9	3.1407	4.2346	3.2134	2.0449	2.2099	1.0976	2.8411	2.4151		1.7915
H10	2.8648	3.9199	2.8687	2.0518	2.1982	1.1030	2.4151	3.0705	1.7915

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	108.961		C1	O4	C6	108.961
O2	C1	O3	125.653		O2	C1	O4	125.653
O3	C1	O4	108.694		O3	C5	C6	103.635
O3	C5	H7	109.531		O3	C5	H8	109.751
O4	C6	C5	103.635		O4	C6	H9	109.531
O4	C6	H10	109.751		C5	C6	H9	113.036
C5	C6	H10	111.748		C6	C5	H7	113.036
C6	C5	H8	111.748		H7	C5	H8	109.002
H9	C6	H10	109.002

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability