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

Energy calculated at MP2=FULL/6-31+G**

	hartrees
Energy at 0K	-341.506361
Energy at 298.15K
HF Energy	-340.537029
Nuclear repulsion energy	244.392327

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 MP2=FULL/6-31+G**

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	3156	2964	56.01
2	A1	1907	1791	603.18
3	A1	1599	1502	3.06
4	A1	1431	1344	0.76
5	A1	1214	1140	248.10
6	A1	982	922	15.68
7	A1	821	771	46.62
8	A1	718	674	0.04
9	A2	3203	3008	0.00
10	A2	1277	1199	0.00
11	A2	1193	1121	0.00
12	A2	206i	193i	0.00
13	B1	3223	3027	30.46
14	B1	1289	1210	2.25
15	B1	881	828	0.73
16	B1	743	698	22.83
17	B1	131	123	3.08
18	B2	3150	2958	18.43
19	B2	1584	1488	3.00
20	B2	1436	1349	12.67
21	B2	1207	1134	10.29
22	B2	1034	971	337.10
23	B2	748	703	2.91
24	B2	499	469	0.23

Unscaled Zero Point Vibrational Energy (zpe) 16609.6 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 15599.7 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 MP2=FULL/6-31+G**

A	B	C
0.26133	0.12671	0.08816

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

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

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.870
O2	0.000	0.000	2.066
O3	0.000	1.137	0.055
O4	0.000	-1.137	0.055
C5	0.000	0.773	-1.295
C6	0.000	-0.773	-1.295
H7	-0.887	1.184	-1.773
H8	0.887	1.184	-1.773
H9	0.887	-1.184	-1.773
H10	-0.887	-1.184	-1.773

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1962	1.3989	1.3989	2.2994	2.2994	3.0290	3.0290	3.0290	3.0290
O2	1.1962		2.3104	2.3104	3.4495	3.4495	4.1144	4.1144	4.1144	4.1144
O3	1.3989	2.3104		2.2740	1.3990	2.3390	2.0323	2.0323	3.0849	3.0849
O4	1.3989	2.3104	2.2740		2.3390	1.3990	3.0849	3.0849	2.0323	2.0323
C5	2.2994	3.4495	1.3990	2.3390		1.5453	1.0880	1.0880	2.2010	2.2010
C6	2.2994	3.4495	2.3390	1.3990	1.5453		2.2010	2.2010	1.0880	1.0880
H7	3.0290	4.1144	2.0323	3.0849	1.0880	2.2010		1.7736	2.9592	2.3689
H8	3.0290	4.1144	2.0323	3.0849	1.0880	2.2010	1.7736		2.3689	2.9592
H9	3.0290	4.1144	3.0849	2.0323	2.2010	1.0880	2.9592	2.3689		1.7736
H10	3.0290	4.1144	3.0849	2.0323	2.2010	1.0880	2.3689	2.9592	1.7736

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	110.538		C1	O4	C6	110.538
O2	C1	O3	125.635		O2	C1	O4	125.635
O3	C1	O4	108.730		O3	C5	C6	105.097
O3	C5	H7	108.964		O3	C5	H8	108.964
O4	C6	C5	105.097		O4	C6	H9	108.964
O4	C6	H10	108.964		C5	C6	H9	112.240
C5	C6	H10	112.240		C6	C5	H7	112.240
C6	C5	H8	112.240		H7	C5	H8	109.185
H9	C6	H10	109.185

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/6-31+G**

	hartrees
Energy at 0K	-341.508121
Energy at 298.15K	-341.514568
HF Energy	-340.537047
Nuclear repulsion energy	245.218479

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 MP2=FULL/6-31+G**

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	3225	3029	11.78
2	A	3135	2944	31.51
3	A	1909	1793	578.08
4	A	1581	1485	3.12
5	A	1436	1349	7.56
6	A	1284	1206	18.54
7	A	1215	1141	116.96
8	A	1170	1099	101.73
9	A	985	925	6.87
10	A	815	766	51.27
11	A	714	670	0.17
12	A	187	176	1.00
13	B	3235	3038	17.89
14	B	3139	2948	36.11
15	B	1573	1477	4.54
16	B	1425	1339	10.09
17	B	1289	1210	5.84
18	B	1178	1107	7.98
19	B	1030	967	285.64
20	B	922	866	29.66
21	B	761	715	22.77
22	B	674	633	2.20
23	B	500	469	0.44
24	B	148	139	2.56

Unscaled Zero Point Vibrational Energy (zpe) 16764.4 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 15745.1 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/6-31+G**

A	B	C
0.26340	0.12739	0.08991

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

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

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.863
O2	0.000	0.000	2.059
O3	0.000	1.137	0.040
O4	0.000	-1.137	0.040
C5	0.233	0.726	-1.281
C6	-0.233	-0.726	-1.281
H7	-0.334	1.363	-1.953
H8	1.298	0.809	-1.506
H9	0.334	-1.363	-1.953
H10	-1.298	-0.809	-1.506

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1960	1.4033	1.4033	2.2758	2.2758	3.1463	2.8194	3.1463	2.8194
O2	1.1960		2.3168	2.3168	3.4261	3.4261	4.2503	3.8788	4.2503	3.8788
O3	1.4033	2.3168		2.2738	1.4033	2.2961	2.0338	2.0451	3.2148	2.8036
O4	1.4033	2.3168	2.2738		2.2961	1.4033	3.2148	2.8036	2.0338	2.0451
C5	2.2758	3.4261	1.4033	2.2961		1.5257	1.0859	1.0911	2.1971	2.1799
C6	2.2758	3.4261	2.2961	1.4033	1.5257		2.1971	2.1799	1.0859	1.0911
H7	3.1463	4.2503	2.0338	3.2148	1.0859	2.1971		1.7810	2.8070	2.4178
H8	2.8194	3.8788	2.0451	2.8036	1.0911	2.1799	1.7810		2.4178	3.0587
H9	3.1463	4.2503	3.2148	2.0338	2.1971	1.0859	2.8070	2.4178		1.7810
H10	2.8194	3.8788	2.8036	2.0451	2.1799	1.0911	2.4178	3.0587	1.7810

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	108.358		C1	O4	C6	108.358
O2	C1	O3	125.889		O2	C1	O4	125.889
O3	C1	O4	108.221		O3	C5	C6	103.162
O3	C5	H7	108.908		O3	C5	H8	109.503
O4	C6	C5	103.162		O4	C6	H9	108.908
O4	C6	H10	109.503		C5	C6	H9	113.476
C5	C6	H10	111.745		C6	C5	H7	113.476
C6	C5	H8	111.745		H7	C5	H8	109.785
H9	C6	H10	109.785

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability