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

Energy calculated at B2PLYP=FULL/6-31G*

	hartrees
Energy at 0K	-342.077961
Energy at 298.15K
HF Energy	-341.769804
Nuclear repulsion energy	244.882549

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/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	3107	2947	53.19
2	A1	1944	1843	548.70
3	A1	1597	1515	4.41
4	A1	1427	1353	2.02
5	A1	1215	1152	234.62
6	A1	966	916	10.70
7	A1	830	788	34.31
8	A1	724	687	0.50
9	A2	3137	2975	0.00
10	A2	1276	1210	0.00
11	A2	1195	1133	0.00
12	A2	180i	171i	0.00
13	B1	3159	2996	49.30
14	B1	1289	1223	1.02
15	B1	879	833	0.95
16	B1	748	710	23.53
17	B1	142	135	1.99
18	B2	3100	2940	27.37
19	B2	1584	1502	1.45
20	B2	1438	1364	15.41
21	B2	1204	1142	6.08
22	B2	1052	998	314.94
23	B2	754	715	1.70
24	B2	503	477	0.01

Unscaled Zero Point Vibrational Energy (zpe) 16544.4 cm^-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 15690.7 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/6-31G*

A	B	C
0.26166	0.12750	0.08859

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

Geometric Data calculated at B2PLYP=FULL/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.868
O2	0.000	0.000	2.059
O3	0.000	1.134	0.057
O4	0.000	-1.134	0.057
C5	0.000	0.775	-1.291
C6	0.000	-0.775	-1.291
H7	-0.888	1.190	-1.775
H8	0.888	1.190	-1.775
H9	0.888	-1.190	-1.775
H10	-0.888	-1.190	-1.775

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1906	1.3941	1.3941	2.2937	2.2937	3.0310	3.0310	3.0310	3.0310
O2	1.1906		2.3007	2.3007	3.4378	3.4378	4.1106	4.1106	4.1106	4.1106
O3	1.3941	2.3007		2.2674	1.3941	2.3366	2.0359	2.0359	3.0887	3.0887
O4	1.3941	2.3007	2.2674		2.3366	1.3941	3.0887	3.0887	2.0359	2.0359
C5	2.2937	3.4378	1.3941	2.3366		1.5508	1.0927	1.0927	2.2100	2.2100
C6	2.2937	3.4378	2.3366	1.3941	1.5508		2.2100	2.2100	1.0927	1.0927
H7	3.0310	4.1106	2.0359	3.0887	1.0927	2.2100		1.7756	2.9689	2.3794
H8	3.0310	4.1106	2.0359	3.0887	1.0927	2.2100	1.7756		2.3794	2.9689
H9	3.0310	4.1106	3.0887	2.0359	2.2100	1.0927	2.9689	2.3794		1.7756
H10	3.0310	4.1106	3.0887	2.0359	2.2100	1.0927	2.3794	2.9689	1.7756

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	110.699		C1	O4	C6	110.699
O2	C1	O3	125.591		O2	C1	O4	125.591
O3	C1	O4	108.818		O3	C5	C6	104.892
O3	C5	H7	109.304		O3	C5	H8	109.304
O4	C6	C5	104.892		O4	C6	H9	109.304
O4	C6	H10	109.304		C5	C6	H9	112.282
C5	C6	H10	112.282		C6	C5	H7	112.282
C6	C5	H8	112.282		H7	C5	H8	108.671
H9	C6	H10	108.671

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B2PLYP=FULL/6-31G*

	hartrees
Energy at 0K	-342.078850
Energy at 298.15K	-342.085230
HF Energy	-341.770210
Nuclear repulsion energy	245.493642

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/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	3163	3000	15.98
2	A	3087	2927	28.75
3	A	1945	1845	532.12
4	A	1583	1502	4.54
5	A	1432	1358	8.17
6	A	1280	1214	16.20
7	A	1219	1156	116.78
8	A	1173	1112	91.30
9	A	969	919	5.08
10	A	826	783	38.01
11	A	721	684	0.69
12	A	144	136	0.65
13	B	3173	3010	31.02
14	B	3091	2931	47.63
15	B	1575	1494	2.35
16	B	1431	1357	13.38
17	B	1290	1223	3.58
18	B	1182	1121	5.69
19	B	1047	993	286.50
20	B	916	869	13.57
21	B	760	721	24.57
22	B	690	654	1.31
23	B	503	477	0.08
24	B	152	144	1.79

Unscaled Zero Point Vibrational Energy (zpe) 16675.7 cm^-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 15815.2 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/6-31G*

A	B	C
0.26325	0.12799	0.08991

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

Geometric Data calculated at B2PLYP=FULL/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.863
O2	0.000	0.000	2.053
O3	0.000	1.134	0.045
O4	0.000	-1.134	0.045
C5	0.203	0.740	-1.280
C6	-0.203	-0.740	-1.280
H7	-0.413	1.355	-1.937
H8	1.257	0.874	-1.546
H9	0.413	-1.355	-1.937
H10	-1.257	-0.874	-1.546

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1904	1.3976	1.3976	2.2761	2.2761	3.1378	2.8545	3.1378	2.8545
O2	1.1904		2.3056	2.3056	3.4204	3.4204	4.2342	3.9117	4.2342	3.9117
O3	1.3976	2.3056		2.2675	1.3976	2.3044	2.0370	2.0453	3.2088	2.8539
O4	1.3976	2.3056	2.2675		2.3044	1.3976	3.2088	2.8539	2.0370	2.0453
C5	2.2761	3.4204	1.3976	2.3044		1.5354	1.0905	1.0954	2.2062	2.1930
C6	2.2761	3.4204	2.3044	1.3976	1.5354		2.2062	2.1930	1.0905	1.0954
H7	3.1378	4.2342	2.0370	3.2088	1.0905	2.2062		1.7814	2.8337	2.4156
H8	2.8545	3.9117	2.0453	2.8539	1.0954	2.1930	1.7814		2.4156	3.0622
H9	3.1378	4.2342	3.2088	2.0370	2.2062	1.0905	2.8337	2.4156		1.7814
H10	2.8545	3.9117	2.8539	2.0453	2.1930	1.0954	2.4156	3.0622	1.7814

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	109.038		C1	O4	C6	109.038
O2	C1	O3	125.784		O2	C1	O4	125.784
O3	C1	O4	108.433		O3	C5	C6	103.471
O3	C5	H7	109.290		O3	C5	H8	109.658
O4	C6	C5	103.471		O4	C6	H9	109.290
O4	C6	H10	109.658		C5	C6	H9	113.228
C5	C6	H10	111.852		C6	C5	H7	113.228
C6	C5	H8	111.852		H7	C5	H8	109.166
H9	C6	H10	109.166

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability