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

Energy calculated at MP2/3-21G

	hartrees
Energy at 0K	-339.244339
Energy at 298.15K
HF Energy	-338.611773
Nuclear repulsion energy	238.334764

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 MP2/3-21G

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	3127	2985	33.00
2	A1	1848	1764	379.82
3	A1	1630	1556	5.91
4	A1	1400	1336	0.84
5	A1	1099	1049	189.28
6	A1	900	859	7.07
7	A1	743	709	42.84
8	A1	693	662	1.55
9	A2	3162	3019	0.00
10	A2	1290	1231	0.00
11	A2	1166	1113	0.00
12	A2	169i	161i	0.00
13	B1	3186	3041	40.34
14	B1	1272	1215	0.21
15	B1	891	850	0.90
16	B1	701	670	25.26
17	B1	112	107	4.96
18	B2	3119	2977	22.75
19	B2	1617	1543	0.58
20	B2	1426	1361	0.09
21	B2	1118	1067	9.49
22	B2	922	880	283.09
23	B2	723	690	3.32
24	B2	486	464	1.27

Unscaled Zero Point Vibrational Energy (zpe) 16231.0 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 15492.5 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 MP2/3-21G

A	B	C
0.24768	0.12059	0.08370

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

Geometric Data calculated at MP2/3-21G

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	2.112
O3	0.000	1.175	0.060
O4	0.000	-1.175	0.060
C5	0.000	0.790	-1.333
C6	0.000	-0.790	-1.333
H7	-0.894	1.189	-1.816
H8	0.894	1.189	-1.816
H9	0.894	-1.189	-1.816
H10	-0.894	-1.189	-1.816

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2095	1.4455	1.4455	2.3709	2.3709	3.0988	3.0988	3.0988	3.0988
O2	1.2095		2.3641	2.3641	3.5343	3.5343	4.2002	4.2002	4.2002	4.2002
O3	1.4455	2.3641		2.3498	1.4455	2.4089	2.0786	2.0786	3.1475	3.1475
O4	1.4455	2.3641	2.3498		2.4089	1.4455	3.1475	3.1475	2.0786	2.0786
C5	2.3709	3.5343	1.4455	2.4089		1.5804	1.0916	1.0916	2.2246	2.2246
C6	2.3709	3.5343	2.4089	1.4455	1.5804		2.2246	2.2246	1.0916	1.0916
H7	3.0988	4.2002	2.0786	3.1475	1.0916	2.2246		1.7881	2.9748	2.3774
H8	3.0988	4.2002	2.0786	3.1475	1.0916	2.2246	1.7881		2.3774	2.9748
H9	3.0988	4.2002	3.1475	2.0786	2.2246	1.0916	2.9748	2.3774		1.7881
H10	3.0988	4.2002	3.1475	2.0786	2.2246	1.0916	2.3774	2.9748	1.7881

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	110.192		C1	O4	C6	110.192
O2	C1	O3	125.627		O2	C1	O4	125.627
O3	C1	O4	108.746		O3	C5	C6	105.436
O3	C5	H7	109.238		O3	C5	H8	109.238
O4	C6	C5	105.436		O4	C6	H9	109.238
O4	C6	H10	109.238		C5	C6	H9	111.411
C5	C6	H10	111.411		C6	C5	H7	111.411
C6	C5	H8	111.411		H7	C5	H8	109.977
H9	C6	H10	109.977

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/3-21G

	hartrees
Energy at 0K	-339.245398
Energy at 298.15K	-339.251604
HF Energy	-338.611924
Nuclear repulsion energy	239.011632

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 MP2/3-21G

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	3186	3041	7.74
2	A	3111	2970	17.92
3	A	1853	1769	360.83
4	A	1616	1542	5.50
5	A	1418	1354	7.94
6	A	1279	1221	11.75
7	A	1176	1122	0.65
8	A	1085	1036	160.85
9	A	917	875	4.08
10	A	738	704	43.95
11	A	688	657	2.70
12	A	140	133	0.87
13	B	3199	3054	25.78
14	B	3113	2971	36.94
15	B	1609	1536	1.28
16	B	1427	1362	0.25
17	B	1270	1212	0.91
18	B	1102	1052	9.22
19	B	952	909	100.92
20	B	889	849	166.51
21	B	714	682	26.63
22	B	654	624	2.15
23	B	485	463	1.64
24	B	130	124	4.68

Unscaled Zero Point Vibrational Energy (zpe) 16374.8 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 15629.7 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 MP2/3-21G

A	B	C
0.24945	0.12109	0.08518

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

Geometric Data calculated at MP2/3-21G

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	2.105
O3	0.000	1.176	0.046
O4	0.000	-1.176	0.046
C5	0.232	0.744	-1.320
C6	-0.232	-0.744	-1.320
H7	-0.356	1.369	-1.992
H8	1.297	0.821	-1.559
H9	0.356	-1.369	-1.992
H10	-1.297	-0.821	-1.559

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2090	1.4511	1.4511	2.3496	2.3496	3.2157	2.8957	3.2157	2.8957
O2	1.2090		2.3716	2.3716	3.5131	3.5131	4.3342	3.9730	4.3342	3.9730
O3	1.4511	2.3716		2.3513	1.4511	2.3676	2.0772	2.0934	3.2791	2.8714
O4	1.4511	2.3716	2.3513		2.3676	1.4511	3.2791	2.8714	2.0772	2.0934
C5	2.3496	3.5131	1.4511	2.3676		1.5589	1.0895	1.0939	2.2207	2.2009
C6	2.3496	3.5131	2.3676	1.4511	1.5589		2.2207	2.2009	1.0895	1.0939
H7	3.2157	4.3342	2.0772	3.2791	1.0895	2.2207		1.7941	2.8291	2.4224
H8	2.8957	3.9730	2.0934	2.8714	1.0939	2.2009	1.7941		2.4224	3.0696
H9	3.2157	4.3342	3.2791	2.0772	2.2207	1.0895	2.8291	2.4224		1.7941
H10	2.8957	3.9730	2.8714	2.0934	2.2009	1.0939	2.4224	3.0696	1.7941

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	108.111		C1	O4	C6	108.111
O2	C1	O3	125.886		O2	C1	O4	125.886
O3	C1	O4	108.228		O3	C5	C6	103.672
O3	C5	H7	108.859		O3	C5	H8	109.889
O4	C6	C5	103.672		O4	C6	H9	108.859
O4	C6	H10	109.889		C5	C6	H9	112.762
C5	C6	H10	110.908		C6	C5	H7	112.762
C6	C5	H8	110.908		H7	C5	H8	110.510
H9	C6	H10	110.510

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability