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

Energy calculated at CISD/3-21G*

	hartrees
Energy at 0K	-339.166091
Energy at 298.15K
HF Energy	-338.617679
Nuclear repulsion energy	241.283299

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 CISD/3-21G*

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	3183	2974	29.44
2	A1	1982	1852	526.96
3	A1	1656	1548	3.96
4	A1	1439	1344	0.46
5	A1	1189	1111	219.06
6	A1	923	862	8.44
7	A1	805	752	35.32
8	A1	728	680	2.05
9	A2	3211	3000	0.00
10	A2	1321	1235	0.00
11	A2	1197	1118	0.00
12	A2	173i	162i	0.00
13	B1	3234	3022	39.40
14	B1	1308	1222	0.72
15	B1	904	845	1.82
16	B1	757	707	42.78
17	B1	109	101	5.01
18	B2	3172	2964	23.71
19	B2	1642	1534	1.07
20	B2	1469	1373	0.81
21	B2	1194	1115	7.69
22	B2	1003	938	307.19
23	B2	762	712	0.25
24	B2	510	477	0.11

Unscaled Zero Point Vibrational Energy (zpe) 16762.0 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 15662.4 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 CISD/3-21G*

A	B	C
0.25434	0.12338	0.08577

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

Geometric Data calculated at CISD/3-21G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.895
O2	0.000	0.000	2.086
O3	0.000	1.153	0.059
O4	0.000	-1.153	0.059
C5	0.000	0.788	-1.318
C6	0.000	-0.788	-1.318
H7	-0.889	1.187	-1.798
H8	0.889	1.187	-1.798
H9	0.889	-1.187	-1.798
H10	-0.889	-1.187	-1.798

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1909	1.4241	1.4241	2.3487	2.3487	3.0746	3.0746	3.0746	3.0746
O2	1.1909		2.3319	2.3319	3.4935	3.4935	4.1577	4.1577	4.1577	4.1577
O3	1.4241	2.3319		2.3057	1.4241	2.3792	2.0593	2.0593	3.1169	3.1169
O4	1.4241	2.3319	2.3057		2.3792	1.4241	3.1169	3.1169	2.0593	2.0593
C5	2.3487	3.4935	1.4241	2.3792		1.5754	1.0868	1.0868	2.2185	2.2185
C6	2.3487	3.4935	2.3792	1.4241	1.5754		2.2185	2.2185	1.0868	1.0868
H7	3.0746	4.1577	2.0593	3.1169	1.0868	2.2185		1.7782	2.9664	2.3743
H8	3.0746	4.1577	2.0593	3.1169	1.0868	2.2185	1.7782		2.3743	2.9664
H9	3.0746	4.1577	3.1169	2.0593	2.2185	1.0868	2.9664	2.3743		1.7782
H10	3.0746	4.1577	3.1169	2.0593	2.2185	1.0868	2.3743	2.9664	1.7782

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	111.094		C1	O4	C6	111.094
O2	C1	O3	125.951		O2	C1	O4	125.951
O3	C1	O4	108.099		O3	C5	C6	104.857
O3	C5	H7	109.464		O3	C5	H8	109.464
O4	C6	C5	104.857		O4	C6	H9	109.464
O4	C6	H10	109.464		C5	C6	H9	111.565
C5	C6	H10	111.565		C6	C5	H7	111.565
C6	C5	H8	111.565		H7	C5	H8	109.794
H9	C6	H10	109.794

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CISD/3-21G*

	hartrees
Energy at 0K	-339.166809
Energy at 298.15K	-339.173107
HF Energy	-338.618012
Nuclear repulsion energy	241.838363

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 CISD/3-21G*

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	3235	3023	8.17
2	A	3166	2958	15.47
3	A	1987	1857	506.81
4	A	1645	1537	4.03
5	A	1452	1357	6.09
6	A	1314	1228	14.96
7	A	1213	1133	27.91
8	A	1167	1090	163.07
9	A	934	872	3.83
10	A	801	748	36.75
11	A	724	677	2.60
12	A	112	105	0.77
13	B	3247	3034	25.74
14	B	3166	2959	37.13
15	B	1636	1529	1.78
16	B	1469	1372	0.71
17	B	1309	1223	2.09
18	B	1175	1098	8.11
19	B	1009	943	252.19
20	B	939	877	41.96
21	B	766	716	44.00
22	B	695	649	1.73
23	B	510	476	0.20
24	B	125	117	4.75

Unscaled Zero Point Vibrational Energy (zpe) 16897.0 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 15788.6 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 CISD/3-21G*

A	B	C
0.25584	0.12380	0.08702

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

Geometric Data calculated at CISD/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.890
O2	0.000	0.000	2.081
O3	0.000	1.153	0.047
O4	0.000	-1.153	0.047
C5	0.208	0.751	-1.307
C6	-0.208	-0.751	-1.307
H7	-0.411	1.357	-1.959
H8	1.258	0.866	-1.571
H9	0.411	-1.357	-1.959
H10	-1.258	-0.866	-1.571

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1905	1.4284	1.4284	2.3316	2.3316	3.1830	2.8968	3.1830	2.8968
O2	1.1905		2.3376	2.3376	3.4765	3.4765	4.2819	3.9584	4.2819	3.9584
O3	1.4284	2.3376		2.3066	1.4284	2.3464	2.0588	2.0701	3.2402	2.8779
O4	1.4284	2.3376	2.3066		2.3464	1.4284	3.2402	2.8779	2.0588	2.0701
C5	2.3316	3.4765	1.4284	2.3464		1.5589	1.0847	1.0889	2.2161	2.1994
C6	2.3316	3.4765	2.3464	1.4284	1.5589		2.2161	2.1994	1.0847	1.0889
H7	3.1830	4.2819	2.0588	3.2402	1.0847	2.2161		1.7833	2.8361	2.4109
H8	2.8968	3.9584	2.0701	2.8779	1.0889	2.1994	1.7833		2.4109	3.0558
H9	3.1830	4.2819	3.2402	2.0588	2.2161	1.0847	2.8361	2.4109		1.7833
H10	2.8968	3.9584	2.8779	2.0701	2.1994	1.0889	2.4109	3.0558	1.7833

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	109.404		C1	O4	C6	109.404
O2	C1	O3	126.157		O2	C1	O4	126.157
O3	C1	O4	107.686		O3	C5	C6	103.437
O3	C5	H7	109.250		O3	C5	H8	109.902
O4	C6	C5	103.437		O4	C6	H9	109.250
O4	C6	H10	109.902		C5	C6	H9	112.689
C5	C6	H10	111.082		C6	C5	H7	112.689
C6	C5	H8	111.082		H7	C5	H8	110.257
H9	C6	H10	110.257

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability