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

Energy calculated at QCISD/3-21G*

	hartrees
Energy at 0K	-339.268244
Energy at 298.15K
HF Energy	-338.612479
Nuclear repulsion energy	238.586211

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/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	3071	2952	33.47
2	A1	1881	1808	413.80
3	A1	1607	1545	4.71
4	A1	1385	1331	0.95
5	A1	1114	1071	182.63
6	A1	887	853	7.32
7	A1	747	718	34.49
8	A1	695	668	2.48
9	A2	3098	2977	0.00
10	A2	1274	1225	0.00
11	A2	1153	1109	0.00
12	A2	169i	163i	0.00
13	B1	3121	3000	43.21
14	B1	1260	1211	0.35
15	B1	878	843	1.34
16	B1	703	676	31.42
17	B1	103	99	4.87
18	B2	3062	2943	24.26
19	B2	1594	1532	0.51
20	B2	1411	1356	0.10
21	B2	1126	1082	10.75
22	B2	952	914	266.41
23	B2	727	699	0.91
24	B2	485	467	0.31

Unscaled Zero Point Vibrational Energy (zpe) 16081.9 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 15456.3 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 QCISD/3-21G*

A	B	C
0.24769	0.12103	0.08393

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

Geometric Data calculated at QCISD/3-21G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.902
O2	0.000	0.000	2.106
O3	0.000	1.173	0.061
O4	0.000	-1.173	0.061
C5	0.000	0.793	-1.331
C6	0.000	-0.793	-1.331
H7	-0.897	1.193	-1.816
H8	0.897	1.193	-1.816
H9	0.897	-1.193	-1.816
H10	-0.897	-1.193	-1.816

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2045	1.4429	1.4429	2.3690	2.3690	3.1007	3.1007	3.1007	3.1007
O2	1.2045		2.3574	2.3574	3.5271	3.5271	4.1967	4.1967	4.1967	4.1967
O3	1.4429	2.3574		2.3455	1.4429	2.4084	2.0806	2.0806	3.1506	3.1506
O4	1.4429	2.3574	2.3455		2.4084	1.4429	3.1506	3.1506	2.0806	2.0806
C5	2.3690	3.5271	1.4429	2.4084		1.5854	1.0956	1.0956	2.2324	2.2324
C6	2.3690	3.5271	2.4084	1.4429	1.5854		2.2324	2.2324	1.0956	1.0956
H7	3.1007	4.1967	2.0806	3.1506	1.0956	2.2324		1.7938	2.9854	2.3863
H8	3.1007	4.1967	2.0806	3.1506	1.0956	2.2324	1.7938		2.3863	2.9854
H9	3.1007	4.1967	3.1506	2.0806	2.2324	1.0956	2.9854	2.3863		1.7938
H10	3.1007	4.1967	3.1506	2.0806	2.2324	1.0956	2.3863	2.9854	1.7938

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	110.359		C1	O4	C6	110.359
O2	C1	O3	125.630		O2	C1	O4	125.630
O3	C1	O4	108.739		O3	C5	C6	105.272
O3	C5	H7	109.334		O3	C5	H8	109.334
O4	C6	C5	105.272		O4	C6	H9	109.334
O4	C6	H10	109.334		C5	C6	H9	111.439
C5	C6	H10	111.439		C6	C5	H7	111.439
C6	C5	H8	111.439		H7	C5	H8	109.898
H9	C6	H10	109.898

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/3-21G*

	hartrees
Energy at 0K	-339.269220
Energy at 298.15K	-339.275392
HF Energy	-338.612701
Nuclear repulsion energy	239.236204

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/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	3126	3005	9.60
2	A	3053	2935	16.80
3	A	1886	1813	393.77
4	A	1594	1532	4.46
5	A	1401	1347	7.80
6	A	1266	1216	11.47
7	A	1165	1120	4.08
8	A	1096	1054	152.31
9	A	901	866	3.52
10	A	742	713	35.03
11	A	690	663	3.42
12	A	132	127	0.86
13	B	3137	3015	26.71
14	B	3056	2937	39.93
15	B	1587	1525	1.15
16	B	1412	1357	0.22
17	B	1260	1211	1.24
18	B	1107	1064	10.44
19	B	963	925	179.48
20	B	903	868	71.80
21	B	715	687	32.41
22	B	657	632	2.10
23	B	484	465	0.47
24	B	122	117	4.55

Unscaled Zero Point Vibrational Energy (zpe) 16227.4 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 15596.2 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/3-21G*

A	B	C
0.24941	0.12151	0.08537

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

Geometric Data calculated at QCISD/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.896
O2	0.000	0.000	2.100
O3	0.000	1.173	0.047
O4	0.000	-1.173	0.047
C5	0.228	0.749	-1.319
C6	-0.228	-0.749	-1.319
H7	-0.369	1.373	-1.989
H8	1.295	0.834	-1.564
H9	0.369	-1.373	-1.989
H10	-1.295	-0.834	-1.564

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2041	1.4482	1.4482	2.3487	2.3487	3.2162	2.9024	3.2162	2.9024
O2	1.2041		2.3646	2.3646	3.5070	3.5070	4.3292	3.9746	4.3292	3.9746
O3	1.4482	2.3646		2.3465	1.4482	2.3687	2.0790	2.0947	3.2808	2.8811
O4	1.4482	2.3646	2.3465		2.3687	1.4482	3.2808	2.8811	2.0790	2.0947
C5	2.3487	3.5070	1.4482	2.3687		1.5654	1.0933	1.0979	2.2292	2.2101
C6	2.3487	3.5070	2.3687	1.4482	1.5654		2.2292	2.2101	1.0933	1.0979
H7	3.2162	4.3292	2.0790	3.2808	1.0933	2.2292		1.7996	2.8424	2.4304
H8	2.9024	3.9746	2.0947	2.8811	1.0979	2.2101	1.7996		2.4304	3.0803
H9	3.2162	4.3292	3.2808	2.0790	2.2292	1.0933	2.8424	2.4304		1.7996
H10	2.9024	3.9746	2.8811	2.0947	2.2101	1.0979	2.4304	3.0803	1.7996

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	108.375		C1	O4	C6	108.375
O2	C1	O3	125.887		O2	C1	O4	125.887
O3	C1	O4	108.225		O3	C5	C6	103.561
O3	C5	H7	108.975		O3	C5	H8	109.955
O4	C6	C5	103.561		O4	C6	H9	108.975
O4	C6	H10	109.955		C5	C6	H9	112.747
C5	C6	H10	110.944		C6	C5	H7	112.747
C6	C5	H8	110.944		H7	C5	H8	110.424
H9	C6	H10	110.424

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability