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

Energy calculated at G2

	hartrees
Energy at 0K	-341.916603
Energy at 298.15K	-341.911393
HF Energy	-340.533414
Nuclear repulsion energy	249.288848

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 HF/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	3258	3069	60.16
2	A1	2126	2003	822.50
3	A1	1708	1609	8.21
4	A1	1555	1465	7.03
5	A1	1371	1292	317.84
6	A1	1026	967	16.43
7	A1	929	875	32.95
8	A1	791	745	1.70
9	A2	3280	3090	0.00
10	A2	1381	1301	0.00
11	A2	1292	1217	0.00
12	A2	185i	175i	0.00
13	B1	3304	3113	71.60
14	B1	1394	1313	3.13
15	B1	932	878	5.60
16	B1	865	815	49.00
17	B1	132	124	1.82
18	B2	3246	3058	37.24
19	B2	1694	1597	2.51
20	B2	1569	1479	32.65
21	B2	1343	1266	8.67
22	B2	1190	1122	363.75
23	B2	828	780	0.00
24	B2	557	525	0.52

Unscaled Zero Point Vibrational Energy (zpe) 17792.2 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 16763.8 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 MP2=FULL/6-31G*

A	B	C
0.26160	0.12715	0.08842

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

Geometric Data calculated at MP2=FULL/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	2.063
O3	0.000	1.135	0.056
O4	0.000	-1.135	0.056
C5	0.000	0.773	-1.292
C6	0.000	-0.773	-1.292
H7	-0.889	1.188	-1.775
H8	0.889	1.188	-1.775
H9	0.889	-1.188	-1.775
H10	-0.889	-1.188	-1.775

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1945	1.3958	1.3958	2.2945	2.2945	3.0308	3.0308	3.0308	3.0308
O2	1.1945		2.3055	2.3055	3.4427	3.4427	4.1142	4.1142	4.1142	4.1142
O3	1.3958	2.3055		2.2704	1.3958	2.3364	2.0357	2.0357	3.0883	3.0883
O4	1.3958	2.3055	2.2704		2.3364	1.3958	3.0883	3.0883	2.0357	2.0357
C5	2.2945	3.4427	1.3958	2.3364		1.5463	1.0930	1.0930	2.2064	2.2064
C6	2.2945	3.4427	2.3364	1.3958	1.5463		2.2064	2.2064	1.0930	1.0930
H7	3.0308	4.1142	2.0357	3.0883	1.0930	2.2064		1.7775	2.9670	2.3756
H8	3.0308	4.1142	2.0357	3.0883	1.0930	2.2064	1.7775		2.3756	2.9670
H9	3.0308	4.1142	3.0883	2.0357	2.2064	1.0930	2.9670	2.3756		1.7775
H10	3.0308	4.1142	3.0883	2.0357	2.2064	1.0930	2.3756	2.9670	1.7775

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	112.101		C1	O4	C6	112.101
O2	C1	O3	125.352		O2	C1	O4	125.352
O3	C1	O4	109.296		O3	C5	C6	103.251
O3	C5	H7	109.812		O3	C5	H8	109.812
O4	C6	C5	103.251		O4	C6	H9	109.812
O4	C6	H10	109.812		C5	C6	H9	112.578
C5	C6	H10	112.578		C6	C5	H7	112.578
C6	C5	H8	112.578		H7	C5	H8	108.688
H9	C6	H10	108.688

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at G2

	hartrees
Energy at 0K	-341.916387
Energy at 298.15K	-341.923416
HF Energy	-340.533777
Nuclear repulsion energy	249.685371

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 HF/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	3300	3110	22.24
2	A	3239	3052	31.91
3	A	2129	2006	808.62
4	A	1700	1602	8.37
5	A	1559	1469	13.52
6	A	1384	1304	36.60
7	A	1365	1286	244.58
8	A	1283	1209	26.01
9	A	1025	966	8.98
10	A	928	874	36.98
11	A	789	743	1.88
12	A	74	70	0.48
13	B	3313	3122	52.85
14	B	3238	3051	57.08
15	B	1689	1591	3.14
16	B	1563	1473	30.98
17	B	1397	1316	7.10
18	B	1325	1249	8.86
19	B	1187	1118	350.53
20	B	976	919	5.16
21	B	872	821	51.21
22	B	768	724	1.28
23	B	558	526	0.43
24	B	140	132	1.69

Unscaled Zero Point Vibrational Energy (zpe) 17899.4 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 16864.8 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 MP2=FULL/6-31G*

A	B	C
0.26363	0.12779	0.09013

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.861
O2	0.000	0.000	2.055
O3	0.000	1.135	0.041
O4	0.000	-1.135	0.041
C5	0.231	0.728	-1.278
C6	-0.231	-0.728	-1.278
H7	-0.340	1.366	-1.954
H8	1.299	0.814	-1.510
H9	0.340	-1.366	-1.954
H10	-1.299	-0.814	-1.510

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1943	1.4002	1.4002	2.2716	2.2716	3.1473	2.8235	3.1473	2.8235
O2	1.1943		2.3120	2.3120	3.4200	3.4200	4.2492	3.8811	4.2492	3.8811
O3	1.4002	2.3120		2.2703	1.4002	2.2946	2.0370	2.0485	3.2175	2.8097
O4	1.4002	2.3120	2.2703		2.2946	1.4002	3.2175	2.8097	2.0370	2.0485
C5	2.2716	3.4200	1.4002	2.2946		1.5271	1.0909	1.0958	2.2028	2.1845
C6	2.2716	3.4200	2.2946	1.4002	1.5271		2.2028	2.1845	1.0909	1.0958
H7	3.1473	4.2492	2.0370	3.2175	1.0909	2.2028		1.7851	2.8156	2.4229
H8	2.8235	3.8811	2.0485	2.8097	1.0958	2.1845	1.7851		2.4229	3.0658
H9	3.1473	4.2492	3.2175	2.0370	2.2028	1.0909	2.8156	2.4229		1.7851
H10	2.8235	3.8811	2.8097	2.0485	2.1845	1.0958	2.4229	3.0658	1.7851

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	109.552		C1	O4	C6	109.552
O2	C1	O3	125.315		O2	C1	O4	125.315
O3	C1	O4	109.369		O3	C5	C6	101.634
O3	C5	H7	109.558		O3	C5	H8	109.339
O4	C6	C5	101.634		O4	C6	H9	109.558
O4	C6	H10	109.339		C5	C6	H9	114.069
C5	C6	H10	112.164		C6	C5	H7	114.069
C6	C5	H8	112.164		H7	C5	H8	109.727
H9	C6	H10	109.727

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability