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

Energy calculated at QCISD/6-31+G**

	hartrees
Energy at 0K	-341.510568
Energy at 298.15K
HF Energy	-340.537494
Nuclear repulsion energy	244.488644

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 QCISD/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	3134	2963	58.82
2	A1	1930	1825	645.15
3	A1	1601	1514	4.15
4	A1	1438	1360	2.31
5	A1	1233	1166	246.43
6	A1	979	925	16.34
7	A1	829	783	42.72
8	A1	725	685	0.42
9	A2	3168	2995	0.00
10	A2	1275	1206	0.00
11	A2	1196	1131	0.00
12	A2	202i	191i	0.00
13	B1	3189	3014	39.96
14	B1	1288	1217	2.73
15	B1	879	831	1.25
16	B1	751	710	28.16
17	B1	122	116	2.78
18	B2	3126	2955	22.05
19	B2	1587	1500	2.31
20	B2	1443	1364	15.93
21	B2	1219	1153	11.36
22	B2	1064	1006	318.38
23	B2	756	715	1.54
24	B2	503	476	0.01

Unscaled Zero Point Vibrational Energy (zpe) 16616.4 cm^-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 15709.2 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 QCISD/6-31+G**

A	B	C
0.26105	0.12698	0.08827

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

Geometric Data calculated at QCISD/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	1.137	0.056
O4	0.000	-1.137	0.056
C5	0.000	0.774	-1.294
C6	0.000	-0.774	-1.294
H7	-0.888	1.187	-1.774
H8	0.888	1.187	-1.774
H9	0.888	-1.187	-1.774
H10	-0.888	-1.187	-1.774

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1926	1.3980	1.3980	2.2988	2.2988	3.0314	3.0314	3.0314	3.0314
O2	1.1926		2.3062	2.3062	3.4452	3.4452	4.1132	4.1132	4.1132	4.1132
O3	1.3980	2.3062		2.2731	1.3980	2.3400	2.0347	2.0347	3.0882	3.0882
O4	1.3980	2.3062	2.2731		2.3400	1.3980	3.0882	3.0882	2.0347	2.0347
C5	2.2988	3.4452	1.3980	2.3400		1.5489	1.0902	1.0902	2.2059	2.2059
C6	2.2988	3.4452	2.3400	1.3980	1.5489		2.2059	2.2059	1.0902	1.0902
H7	3.0314	4.1132	2.0347	3.0882	1.0902	2.2059		1.7754	2.9647	2.3743
H8	3.0314	4.1132	2.0347	3.0882	1.0902	2.2059	1.7754		2.3743	2.9647
H9	3.0314	4.1132	3.0882	2.0347	2.2059	1.0902	2.9647	2.3743		1.7754
H10	3.0314	4.1132	3.0882	2.0347	2.2059	1.0902	2.3743	2.9647	1.7754

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	110.601		C1	O4	C6	110.601
O2	C1	O3	125.613		O2	C1	O4	125.613
O3	C1	O4	108.775		O3	C5	C6	105.012
O3	C5	H7	109.087		O3	C5	H8	109.087
O4	C6	C5	105.012		O4	C6	H9	109.087
O4	C6	H10	109.087		C5	C6	H9	112.245
C5	C6	H10	112.245		C6	C5	H7	112.245
C6	C5	H8	112.245		H7	C5	H8	109.027
H9	C6	H10	109.027

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/6-31+G**

	hartrees
Energy at 0K	-341.512008
Energy at 298.15K	-341.518441
HF Energy	-340.537699
Nuclear repulsion energy	245.230696

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 QCISD/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	3194	3019	16.48
2	A	3111	2942	30.65
3	A	1933	1828	622.06
4	A	1585	1498	4.09
5	A	1443	1364	9.74
6	A	1282	1212	15.99
7	A	1230	1162	148.59
8	A	1179	1115	70.88
9	A	980	927	7.03
10	A	824	779	46.41
11	A	721	681	0.66
12	A	171	162	0.92
13	B	3203	3028	23.63
14	B	3115	2945	42.97
15	B	1576	1490	3.45
16	B	1433	1354	13.41
17	B	1290	1219	6.96
18	B	1193	1127	9.48
19	B	1059	1001	284.47
20	B	924	873	14.08
21	B	767	725	27.70
22	B	684	647	2.30
23	B	503	476	0.07
24	B	140	132	2.30

Unscaled Zero Point Vibrational Energy (zpe) 16769.3 cm^-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 15853.7 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 QCISD/6-31+G**

A	B	C
0.26294	0.12758	0.08985

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

Geometric Data calculated at QCISD/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.864
O2	0.000	0.000	2.056
O3	0.000	1.136	0.043
O4	0.000	-1.136	0.043
C5	0.223	0.733	-1.281
C6	-0.223	-0.733	-1.281
H7	-0.363	1.362	-1.947
H8	1.285	0.834	-1.522
H9	0.363	-1.362	-1.947
H10	-1.285	-0.834	-1.522

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1924	1.4019	1.4019	2.2778	2.2778	3.1450	2.8348	3.1450	2.8348
O2	1.1924		2.3121	2.3121	3.4243	3.4243	4.2446	3.8919	4.2446	3.8919
O3	1.4019	2.3121		2.2724	1.4019	2.3012	2.0355	2.0466	3.2148	2.8247
O4	1.4019	2.3121	2.2724		2.3012	1.4019	3.2148	2.8247	2.0355	2.0466
C5	2.2778	3.4243	1.4019	2.3012		1.5319	1.0880	1.0932	2.2029	2.1875
C6	2.2778	3.4243	2.3012	1.4019	1.5319		2.2029	2.1875	1.0880	1.0932
H7	3.1450	4.2446	2.0355	3.2148	1.0880	2.2029		1.7822	2.8199	2.4194
H8	2.8348	3.8919	2.0466	2.8247	1.0932	2.1875	1.7822		2.4194	3.0631
H9	3.1450	4.2446	3.2148	2.0355	2.2029	1.0880	2.8199	2.4194		1.7822
H10	2.8348	3.8919	2.8247	2.0466	2.1875	1.0932	2.4194	3.0631	1.7822

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	108.662		C1	O4	C6	108.662
O2	C1	O3	125.857		O2	C1	O4	125.857
O3	C1	O4	108.286		O3	C5	C6	103.240
O3	C5	H7	109.025		O3	C5	H8	109.598
O4	C6	C5	103.240		O4	C6	H9	109.025
O4	C6	H10	109.598		C5	C6	H9	113.376
C5	C6	H10	111.789		C6	C5	H7	113.376
C6	C5	H8	111.789		H7	C5	H8	109.582
H9	C6	H10	109.582

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability