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

Energy calculated at B2PLYP=FULL/STO-3G

	hartrees
Energy at 0K	-337.388619
Energy at 298.15K
HF Energy	-337.272533
Nuclear repulsion energy	236.254398

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/STO-3G

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	3340	3340	6.43
2	A1	1910	1910	170.06
3	A1	1693	1693	2.78
4	A1	1457	1457	2.17
5	A1	1217	1217	66.16
6	A1	1033	1033	9.13
7	A1	826	826	18.48
8	A1	687	687	0.03
9	A2	3440	3440	0.00
10	A2	1331	1331	0.00
11	A2	1193	1193	0.00
12	A2	81i	81i	0.00
13	B1	3448	3448	4.38
14	B1	1289	1289	3.38
15	B1	897	897	0.26
16	B1	601	601	12.37
17	B1	114	114	1.99
18	B2	3337	3337	2.50
19	B2	1683	1683	0.00
20	B2	1487	1487	2.29
21	B2	1245	1245	65.76
22	B2	1094	1094	114.45
23	B2	771	771	0.08
24	B2	462	462	0.96

Unscaled Zero Point Vibrational Energy (zpe) 17236.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17236.5 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/STO-3G

A	B	C
0.23942	0.12032	0.08264

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

Geometric Data calculated at B2PLYP=FULL/STO-3G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.880
O2	0.000	0.000	2.122
O3	0.000	1.205	0.065
O4	0.000	-1.205	0.065
C5	0.000	0.788	-1.329
C6	0.000	-0.788	-1.329
H7	-0.901	1.193	-1.836
H8	0.901	1.193	-1.836
H9	0.901	-1.193	-1.836
H10	-0.901	-1.193	-1.836

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2417	1.4553	1.4553	2.3459	2.3459	3.1003	3.1003	3.1003	3.1003
O2	1.2417		2.3842	2.3842	3.5400	3.5400	4.2307	4.2307	4.2307	4.2307
O3	1.4553	2.3842		2.4109	1.4553	2.4328	2.1034	2.1034	3.1904	3.1904
O4	1.4553	2.3842	2.4109		2.4328	1.4553	3.1904	3.1904	2.1034	2.1034
C5	2.3459	3.5400	1.4553	2.4328		1.5765	1.1100	1.1100	2.2349	2.2349
C6	2.3459	3.5400	2.4328	1.4553	1.5765		2.2349	2.2349	1.1100	1.1100
H7	3.1003	4.2307	2.1034	3.1904	1.1100	2.2349		1.8016	2.9904	2.3867
H8	3.1003	4.2307	2.1034	3.1904	1.1100	2.2349	1.8016		2.3867	2.9904
H9	3.1003	4.2307	3.1904	2.1034	2.2349	1.1100	2.9904	2.3867		1.8016
H10	3.1003	4.2307	3.1904	2.1034	2.2349	1.1100	2.3867	2.9904	1.8016

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	107.412		C1	O4	C6	107.412
O2	C1	O3	124.072		O2	C1	O4	124.072
O3	C1	O4	111.856		O3	C5	C6	106.660
O3	C5	H7	109.421		O3	C5	H8	109.421
O4	C6	C5	106.660		O4	C6	H9	109.421
O4	C6	H10	109.421		C5	C6	H9	111.406
C5	C6	H10	111.406		C6	C5	H7	111.406
C6	C5	H8	111.406		H7	C5	H8	108.493
H9	C6	H10	108.493

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B2PLYP=FULL/STO-3G

	hartrees
Energy at 0K	-337.388603
Energy at 298.15K
HF Energy	-337.272464
Nuclear repulsion energy	236.185769

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/STO-3G

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULL/STO-3G

A	B	C
0.23942	0.12032	0.08264

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

Geometric Data calculated at B2PLYP=FULL/STO-3G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.879
O2	0.000	0.000	2.121
O3	0.000	1.207	0.066
O4	0.000	-1.207	0.066
C5	-0.004	0.790	-1.329
C6	0.004	-0.790	-1.329
H7	-0.909	1.193	-1.830
H8	0.893	1.196	-1.842
H9	0.909	-1.193	-1.830
H10	-0.893	-1.196	-1.842

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2416	1.4555	1.4555	2.3453	2.3453	3.0966	3.1036	3.0966	3.1036
O2	1.2416		2.3835	2.3835	3.5392	3.5392	4.2259	4.2346	4.2259	4.2346
O3	1.4555	2.3835		2.4135	1.4555	2.4354	2.1023	2.1062	3.1900	3.1949
O4	1.4555	2.3835	2.4135		2.4354	1.4555	3.1900	3.1949	2.1023	2.1062
C5	2.3453	3.5392	1.4555	2.4354		1.5798	1.1100	1.1101	2.2394	2.2350
C6	2.3453	3.5392	2.4354	1.4555	1.5798		2.2394	2.2350	1.1100	1.1101
H7	3.0966	4.2259	2.1023	3.1900	1.1100	2.2394		1.8019	2.9991	2.3884
H8	3.1036	4.2346	2.1062	3.1949	1.1101	2.2350	1.8019		2.3884	2.9844
H9	3.0966	4.2259	3.1900	2.1023	2.2394	1.1100	2.9991	2.3884		1.8019
H10	3.1036	4.2346	3.1949	2.1062	2.2350	1.1101	2.3884	2.9844	1.8019

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	107.352		C1	O4	C6	107.352
O2	C1	O3	123.995		O2	C1	O4	123.995
O3	C1	O4	112.010		O3	C5	C6	106.642
O3	C5	H7	109.315		O3	C5	H8	109.623
O4	C6	C5	106.642		O4	C6	H9	109.315
O4	C6	H10	109.623		C5	C6	H9	111.532
C5	C6	H10	111.186		C6	C5	H7	111.532
C6	C5	H8	111.186		H7	C5	H8	108.512
H9	C6	H10	108.512

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability