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

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-341.289603
Energy at 298.15K
HF Energy	-340.527731
Nuclear repulsion energy	247.347401

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 CID/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	3208	2963	48.48
2	A1	2064	1907	702.85
3	A1	1658	1532	4.78
4	A1	1498	1383	4.10
5	A1	1324	1223	273.53
6	A1	1017	940	14.50
7	A1	898	830	35.99
8	A1	765	706	0.89
9	A2	3239	2992	0.00
10	A2	1331	1230	0.00
11	A2	1247	1152	0.00
12	A2	194i	180i	0.00
13	B1	3260	3011	48.25
14	B1	1346	1244	1.81
15	B1	911	841	2.15
16	B1	815	753	37.81
17	B1	133	123	2.17
18	B2	3199	2955	26.08
19	B2	1644	1518	2.76
20	B2	1509	1393	21.90
21	B2	1304	1205	14.89
22	B2	1146	1059	337.44
23	B2	798	737	0.05
24	B2	535	495	0.20

Unscaled Zero Point Vibrational Energy (zpe) 17327.7 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 16005.6 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 CID/6-31G*

A	B	C
0.26711	0.13001	0.09039

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

Geometric Data calculated at CID/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.861
O2	0.000	0.000	2.038
O3	0.000	1.119	0.056
O4	0.000	-1.119	0.056
C5	0.000	0.771	-1.278
C6	0.000	-0.771	-1.278
H7	-0.882	1.184	-1.759
H8	0.882	1.184	-1.759
H9	0.882	-1.184	-1.759
H10	-0.882	-1.184	-1.759

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1770	1.3784	1.3784	2.2733	2.2733	3.0075	3.0075	3.0075	3.0075
O2	1.1770		2.2760	2.2760	3.4041	3.4041	4.0741	4.0741	4.0741	4.0741
O3	1.3784	2.2760		2.2380	1.3784	2.3132	2.0194	2.0194	3.0622	3.0622
O4	1.3784	2.2760	2.2380		2.3132	1.3784	3.0622	3.0622	2.0194	2.0194
C5	2.2733	3.4041	1.3784	2.3132		1.5420	1.0867	1.0867	2.1981	2.1981
C6	2.2733	3.4041	2.3132	1.3784	1.5420		2.1981	2.1981	1.0867	1.0867
H7	3.0075	4.0741	2.0194	3.0622	1.0867	2.1981		1.7648	2.9530	2.3676
H8	3.0075	4.0741	2.0194	3.0622	1.0867	2.1981	1.7648		2.3676	2.9530
H9	3.0075	4.0741	3.0622	2.0194	2.1981	1.0867	2.9530	2.3676		1.7648
H10	3.0075	4.0741	3.0622	2.0194	2.1981	1.0867	2.3676	2.9530	1.7648

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	111.101		C1	O4	C6	111.101
O2	C1	O3	125.726		O2	C1	O4	125.726
O3	C1	O4	108.548		O3	C5	C6	104.625
O3	C5	H7	109.443		O3	C5	H8	109.443
O4	C6	C5	104.625		O4	C6	H9	109.443
O4	C6	H10	109.443		C5	C6	H9	112.326
C5	C6	H10	112.326		C6	C5	H7	112.326
C6	C5	H8	112.326		H7	C5	H8	108.580
H9	C6	H10	108.580

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-341.290488
Energy at 298.15K	-341.297010
HF Energy	-340.528058
Nuclear repulsion energy	247.946489

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 CID/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	3262	3013	14.70
2	A	3189	2946	26.09
3	A	2068	1910	684.05
4	A	1646	1520	4.99
5	A	1503	1388	11.86
6	A	1337	1235	31.52
7	A	1316	1215	199.55
8	A	1235	1141	30.48
9	A	1017	939	6.18
10	A	895	827	39.96
11	A	761	703	1.07
12	A	135	125	0.75
13	B	3273	3023	31.85
14	B	3191	2947	43.83
15	B	1636	1511	3.77
16	B	1500	1386	20.03
17	B	1351	1248	5.78
18	B	1277	1180	13.00
19	B	1141	1054	319.26
20	B	960	887	4.47
21	B	826	763	39.24
22	B	727	671	1.29
23	B	536	495	0.12
24	B	145	134	1.95

Unscaled Zero Point Vibrational Energy (zpe) 17462.8 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 16130.4 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 CID/6-31G*

A	B	C
0.26863	0.13051	0.09169

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

Geometric Data calculated at CID/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.856
O2	0.000	0.000	2.032
O3	0.000	1.119	0.046
O4	0.000	-1.119	0.046
C5	0.198	0.738	-1.268
C6	-0.198	-0.738	-1.268
H7	-0.420	1.348	-1.918
H8	1.244	0.877	-1.538
H9	0.420	-1.348	-1.918
H10	-1.244	-0.877	-1.538

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1767	1.3814	1.3814	2.2566	2.2566	3.1121	2.8369	3.1121	2.8369
O2	1.1767		2.2803	2.2803	3.3873	3.3873	4.1949	3.8815	4.1949	3.8815
O3	1.3814	2.2803		2.2378	1.3814	2.2829	2.0206	2.0284	3.1805	2.8355
O4	1.3814	2.2803	2.2378		2.2829	1.3814	3.1805	2.8355	2.0206	2.0284
C5	2.2566	3.3873	1.3814	2.2829		1.5285	1.0847	1.0892	2.1962	2.1824
C6	2.2566	3.3873	2.2829	1.3814	1.5285		2.1962	2.1824	1.0847	1.0892
H7	3.1121	4.1949	2.0206	3.1805	1.0847	2.1962		1.7703	2.8235	2.4031
H8	2.8369	3.8815	2.0284	2.8355	1.0892	2.1824	1.7703		2.4031	3.0446
H9	3.1121	4.1949	3.1805	2.0206	2.1962	1.0847	2.8235	2.4031		1.7703
H10	2.8369	3.8815	2.8355	2.0284	2.1824	1.0892	2.4031	3.0446	1.7703

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	109.523		C1	O4	C6	109.523
O2	C1	O3	125.910		O2	C1	O4	125.910
O3	C1	O4	108.180		O3	C5	C6	103.237
O3	C5	H7	109.452		O3	C5	H8	109.803
O4	C6	C5	103.237		O4	C6	H9	109.452
O4	C6	H10	109.803		C5	C6	H9	113.276
C5	C6	H10	111.869		C6	C5	H7	113.276
C6	C5	H8	111.869		H7	C5	H8	109.041
H9	C6	H10	109.041

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability