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

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

	hartrees
Energy at 0K	-342.107642
Energy at 298.15K
HF Energy	-341.786093
Nuclear repulsion energy	244.587343

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/6-31+G**

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	3109	2957	59.44
2	A1	1908	1814	634.58
3	A1	1577	1500	2.55
4	A1	1416	1347	0.55
5	A1	1203	1144	248.56
6	A1	960	913	11.96
7	A1	819	779	41.16
8	A1	718	683	0.42
9	A2	3143	2989	0.00
10	A2	1265	1203	0.00
11	A2	1184	1126	0.00
12	A2	188i	179i	0.00
13	B1	3164	3009	37.37
14	B1	1278	1216	2.21
15	B1	872	829	0.60
16	B1	746	709	24.14
17	B1	136	129	2.51
18	B2	3102	2950	22.03
19	B2	1564	1488	3.36
20	B2	1425	1355	13.67
21	B2	1193	1134	4.70
22	B2	1031	981	332.65
23	B2	748	711	3.72
24	B2	497	473	0.21

Unscaled Zero Point Vibrational Energy (zpe) 16435.7 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 15630.3 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/6-31+G**

A	B	C
0.26137	0.12704	0.08833

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

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

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.870
O2	0.000	0.000	2.063
O3	0.000	1.135	0.056
O4	0.000	-1.135	0.056
C5	0.000	0.775	-1.294
C6	0.000	-0.775	-1.294
H7	-0.888	1.189	-1.773
H8	0.888	1.189	-1.773
H9	0.888	-1.189	-1.773
H10	-0.888	-1.189	-1.773

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1921	1.3968	1.3968	2.2988	2.2988	3.0319	3.0319	3.0319	3.0319
O2	1.1921		2.3052	2.3052	3.4446	3.4446	4.1130	4.1130	4.1130	4.1130
O3	1.3968	2.3052		2.2696	1.3968	2.3388	2.0343	2.0343	3.0879	3.0879
O4	1.3968	2.3052	2.2696		2.3388	1.3968	3.0879	3.0879	2.0343	2.0343
C5	2.2988	3.4446	1.3968	2.3388		1.5504	1.0908	1.0908	2.2083	2.2083
C6	2.2988	3.4446	2.3388	1.3968	1.5504		2.2083	2.2083	1.0908	1.0908
H7	3.0319	4.1130	2.0343	3.0879	1.0908	2.2083		1.7760	2.9679	2.3778
H8	3.0319	4.1130	2.0343	3.0879	1.0908	2.2083	1.7760		2.3778	2.9679
H9	3.0319	4.1130	3.0879	2.0343	2.2083	1.0908	2.9679	2.3778		1.7760
H10	3.0319	4.1130	3.0879	2.0343	2.2083	1.0908	2.3778	2.9679	1.7760

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	110.747		C1	O4	C6	110.747
O2	C1	O3	125.666		O2	C1	O4	125.666
O3	C1	O4	108.668		O3	C5	C6	104.919
O3	C5	H7	109.108		O3	C5	H8	109.108
O4	C6	C5	104.919		O4	C6	H9	109.108
O4	C6	H10	109.108		C5	C6	H9	112.288
C5	C6	H10	112.288		C6	C5	H7	112.288
C6	C5	H8	112.288		H7	C5	H8	108.992
H9	C6	H10	108.992

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

	hartrees
Energy at 0K	-342.108682
Energy at 298.15K	-342.115065
HF Energy	-341.786585
Nuclear repulsion energy	245.234118

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/6-31+G**

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	3167	3012	15.91
2	A	3087	2936	32.76
3	A	1911	1817	614.78
4	A	1563	1486	2.74
5	A	1421	1351	5.57
6	A	1270	1208	18.14
7	A	1207	1148	122.19
8	A	1162	1105	99.55
9	A	963	916	5.42
10	A	814	775	45.02
11	A	716	680	0.65
12	A	154	146	0.71
13	B	3177	3022	22.20
14	B	3091	2940	42.12
15	B	1555	1479	4.66
16	B	1416	1347	11.43
17	B	1279	1216	5.57
18	B	1170	1113	4.91
19	B	1028	977	291.74
20	B	907	862	22.97
21	B	759	721	24.12
22	B	684	650	2.06
23	B	498	473	0.37
24	B	148	141	2.14

Unscaled Zero Point Vibrational Energy (zpe) 16572.3 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 15760.3 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/6-31+G**

A	B	C
0.26306	0.12756	0.08971

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

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

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.865
O2	0.000	0.000	2.057
O3	0.000	1.135	0.044
O4	0.000	-1.135	0.044
C5	0.208	0.738	-1.283
C6	-0.208	-0.738	-1.283
H7	-0.403	1.356	-1.939
H8	1.263	0.866	-1.540
H9	0.403	-1.356	-1.939
H10	-1.263	-0.866	-1.540

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1918	1.4004	1.4004	2.2803	2.2803	3.1407	2.8508	3.1407	2.8508
O2	1.1918		2.3102	2.3102	3.4262	3.4262	4.2389	3.9089	4.2389	3.9089
O3	1.4004	2.3102		2.2697	1.4004	2.3050	2.0361	2.0438	3.2097	2.8473
O4	1.4004	2.3102	2.2697		2.3050	1.4004	3.2097	2.8473	2.0361	2.0438
C5	2.2803	3.4262	1.4004	2.3050		1.5342	1.0887	1.0937	2.2038	2.1915
C6	2.2803	3.4262	2.3050	1.4004	1.5342		2.2038	2.1915	1.0887	1.0937
H7	3.1407	4.2389	2.0361	3.2097	1.0887	2.2038		1.7818	2.8295	2.4160
H8	2.8508	3.9089	2.0438	2.8473	1.0937	2.1915	1.7818		2.4160	3.0626
H9	3.1407	4.2389	3.2097	2.0361	2.2038	1.0887	2.8295	2.4160		1.7818
H10	2.8508	3.9089	2.8473	2.0438	2.1915	1.0937	2.4160	3.0626	1.7818

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	109.015		C1	O4	C6	109.015
O2	C1	O3	125.866		O2	C1	O4	125.866
O3	C1	O4	108.268		O3	C5	C6	103.434
O3	C5	H7	109.133		O3	C5	H8	109.450
O4	C6	C5	103.434		O4	C6	H9	109.133
O4	C6	H10	109.450		C5	C6	H9	113.232
C5	C6	H10	111.916		C6	C5	H7	113.232
C6	C5	H8	111.916		H7	C5	H8	109.459
H9	C6	H10	109.459

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability