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

Energy calculated at QCISD/6-31G**

	hartrees
Energy at 0K	-341.491706
Energy at 298.15K
HF Energy	-340.530491
Nuclear repulsion energy	244.859389

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/6-31G**

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	3132	2948	55.76
2	A1	1965	1850	567.61
3	A1	1609	1515	6.37
4	A1	1442	1358	4.60
5	A1	1244	1171	232.58
6	A1	983	925	14.99
7	A1	841	791	37.09
8	A1	731	688	0.43
9	A2	3165	2979	0.00
10	A2	1282	1207	0.00
11	A2	1200	1130	0.00
12	A2	194i	182i	0.00
13	B1	3185	2999	52.34
14	B1	1295	1219	1.47
15	B1	884	832	1.91
16	B1	756	711	28.46
17	B1	133	125	2.19
18	B2	3124	2941	27.52
19	B2	1595	1501	1.01
20	B2	1449	1364	19.09
21	B2	1230	1158	13.77
22	B2	1084	1020	301.18
23	B2	761	717	0.42
24	B2	507	478	0.05

Unscaled Zero Point Vibrational Energy (zpe) 16700.5 cm^-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 15721.8 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/6-31G**

A	B	C
0.26173	0.12743	0.08856

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

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

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.868
O2	0.000	0.000	2.059
O3	0.000	1.135	0.057
O4	0.000	-1.135	0.057
C5	0.000	0.774	-1.291
C6	0.000	-0.774	-1.291
H7	-0.886	1.186	-1.775
H8	0.886	1.186	-1.775
H9	0.886	-1.186	-1.775
H10	-0.886	-1.186	-1.775

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1912	1.3950	1.3950	2.2937	2.2937	3.0296	3.0296	3.0296	3.0296
O2	1.1912		2.3018	2.3018	3.4386	3.4386	4.1104	4.1104	4.1104	4.1104
O3	1.3950	2.3018		2.2695	1.3950	2.3367	2.0357	2.0357	3.0863	3.0863
O4	1.3950	2.3018	2.2695		2.3367	1.3950	3.0863	3.0863	2.0357	2.0357
C5	2.2937	3.4386	1.3950	2.3367		1.5485	1.0905	1.0905	2.2047	2.2047
C6	2.2937	3.4386	2.3367	1.3950	1.5485		2.2047	2.2047	1.0905	1.0905
H7	3.0296	4.1104	2.0357	3.0863	1.0905	2.2047		1.7724	2.9603	2.3711
H8	3.0296	4.1104	2.0357	3.0863	1.0905	2.2047	1.7724		2.3711	2.9603
H9	3.0296	4.1104	3.0863	2.0357	2.2047	1.0905	2.9603	2.3711		1.7724
H10	3.0296	4.1104	3.0863	2.0357	2.2047	1.0905	2.3711	2.9603	1.7724

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	110.593		C1	O4	C6	110.593
O2	C1	O3	125.569		O2	C1	O4	125.569
O3	C1	O4	108.862		O3	C5	C6	104.976
O3	C5	H7	109.366		O3	C5	H8	109.366
O4	C6	C5	104.976		O4	C6	H9	109.366
O4	C6	H10	109.366		C5	C6	H9	112.160
C5	C6	H10	112.160		C6	C5	H7	112.160
C6	C5	H8	112.160		H7	C5	H8	108.717
H9	C6	H10	108.717

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/6-31G**

	hartrees
Energy at 0K	-341.492964
Energy at 298.15K	-341.499409
HF Energy	-340.530661
Nuclear repulsion energy	245.566859

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/6-31G**

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	3192	3005	16.40
2	A	3113	2930	29.45
3	A	1968	1852	547.81
4	A	1594	1501	6.29
5	A	1449	1364	12.87
6	A	1288	1213	13.75
7	A	1240	1167	147.34
8	A	1184	1115	58.47
9	A	984	926	6.69
10	A	836	787	40.93
11	A	727	684	0.61
12	A	162	153	0.81
13	B	3201	3014	32.86
14	B	3115	2933	48.24
15	B	1585	1492	1.77
16	B	1441	1356	16.48
17	B	1297	1221	4.99
18	B	1202	1132	11.37
19	B	1079	1015	277.40
20	B	930	876	8.30
21	B	770	725	29.60
22	B	689	649	1.61
23	B	508	478	0.01
24	B	146	137	1.93

Unscaled Zero Point Vibrational Energy (zpe) 16849.0 cm^-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 15861.7 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/6-31G**

A	B	C
0.26351	0.12801	0.09008

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

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

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.862
O2	0.000	0.000	2.053
O3	0.000	1.135	0.044
O4	0.000	-1.135	0.044
C5	0.219	0.734	-1.279
C6	-0.219	-0.734	-1.279
H7	-0.371	1.359	-1.946
H8	1.278	0.839	-1.528
H9	0.371	-1.359	-1.946
H10	-1.278	-0.839	-1.528

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1909	1.3989	1.3989	2.2736	2.2736	3.1416	2.8371	3.1416	2.8371
O2	1.1909		2.3074	2.3074	3.4185	3.4185	4.2399	3.8935	4.2399	3.8935
O3	1.3989	2.3074		2.2691	1.3989	2.2996	2.0364	2.0470	3.2115	2.8283
O4	1.3989	2.3074	2.2691		2.2996	1.3989	3.2115	2.8283	2.0364	2.0470
C5	2.2736	3.4185	1.3989	2.2996		1.5320	1.0881	1.0932	2.2020	2.1861
C6	2.2736	3.4185	2.2996	1.3989	1.5320		2.2020	2.1861	1.0881	1.0932
H7	3.1416	4.2399	2.0364	3.2115	1.0881	2.2020		1.7790	2.8173	2.4146
H8	2.8371	3.8935	2.0470	2.8283	1.0932	2.1861	1.7790		2.4146	3.0583
H9	3.1416	4.2399	3.2115	2.0364	2.2020	1.0881	2.8173	2.4146		1.7790
H10	2.8371	3.8935	2.8283	2.0470	2.1861	1.0932	2.4146	3.0583	1.7790

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	108.710		C1	O4	C6	108.710
O2	C1	O3	125.803		O2	C1	O4	125.803
O3	C1	O4	108.395		O3	C5	C6	103.274
O3	C5	H7	109.302		O3	C5	H8	109.842
O4	C6	C5	103.274		O4	C6	H9	109.302
O4	C6	H10	109.842		C5	C6	H9	113.285
C5	C6	H10	111.671		C6	C5	H7	113.285
C6	C5	H8	111.671		H7	C5	H8	109.286
H9	C6	H10	109.286

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability