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

Energy calculated at MP2=FULL/cc-pVDZ

	hartrees
Energy at 0K	-341.503466
Energy at 298.15K
HF Energy	-340.549224
Nuclear repulsion energy	244.731682

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/cc-pVDZ

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	3115	2961	58.18
2	A1	1944	1848	548.96
3	A1	1551	1474	3.18
4	A1	1405	1335	1.94
5	A1	1226	1165	235.81
6	A1	981	932	15.47
7	A1	837	795	42.48
8	A1	725	689	0.05
9	A2	3158	3001	0.00
10	A2	1258	1196	0.00
11	A2	1174	1116	0.00
12	A2	188i	179i	0.00
13	B1	3179	3022	44.73
14	B1	1276	1213	1.67
15	B1	864	821	0.92
16	B1	761	723	19.47
17	B1	136	129	1.94
18	B2	3106	2952	27.59
19	B2	1538	1462	4.31
20	B2	1416	1346	22.75
21	B2	1214	1154	6.72
22	B2	1062	1010	304.90
23	B2	758	720	1.55
24	B2	512	486	0.01

Unscaled Zero Point Vibrational Energy (zpe) 16504.2 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 15685.6 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 MP2=FULL/cc-pVDZ

A	B	C
0.26060	0.12772	0.08862

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

Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.865
O2	0.000	0.000	2.057
O3	0.000	1.137	0.058
O4	0.000	-1.137	0.058
C5	0.000	0.775	-1.288
C6	0.000	-0.775	-1.288
H7	-0.894	1.188	-1.780
H8	0.894	1.188	-1.780
H9	0.894	-1.188	-1.780
H10	-0.894	-1.188	-1.780

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1914	1.3942	1.3942	2.2885	2.2885	3.0344	3.0344	3.0344	3.0344
O2	1.1914		2.2990	2.2990	3.4332	3.4332	4.1146	4.1146	4.1146	4.1146
O3	1.3942	2.2990		2.2740	1.3942	2.3386	2.0448	2.0448	3.0959	3.0959
O4	1.3942	2.2990	2.2740		2.3386	1.3942	3.0959	3.0959	2.0448	2.0448
C5	2.2885	3.4332	1.3942	2.3386		1.5502	1.1009	1.1009	2.2126	2.2126
C6	2.2885	3.4332	2.3386	1.3942	1.5502		2.2126	2.2126	1.1009	1.1009
H7	3.0344	4.1146	2.0448	3.0959	1.1009	2.2126		1.7881	2.9739	2.3763
H8	3.0344	4.1146	2.0448	3.0959	1.1009	2.2126	1.7881		2.3763	2.9739
H9	3.0344	4.1146	3.0959	2.0448	2.2126	1.1009	2.9739	2.3763		1.7881
H10	3.0344	4.1146	3.0959	2.0448	2.2126	1.1009	2.3763	2.9739	1.7881

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	110.317		C1	O4	C6	110.317
O2	C1	O3	125.361		O2	C1	O4	125.361
O3	C1	O4	109.279		O3	C5	C6	105.043
O3	C5	H7	109.520		O3	C5	H8	109.520
O4	C6	C5	105.043		O4	C6	H9	109.520
O4	C6	H10	109.520		C5	C6	H9	112.035
C5	C6	H10	112.035		C6	C5	H7	112.035
C6	C5	H8	112.035		H7	C5	H8	108.614
H9	C6	H10	108.614

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/cc-pVDZ

	hartrees
Energy at 0K	-341.504750
Energy at 298.15K	-341.511200
HF Energy	-340.549270
Nuclear repulsion energy	245.457219

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/cc-pVDZ

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	3185	3027	15.06
2	A	3094	2941	32.13
3	A	1946	1850	529.65
4	A	1536	1460	3.65
5	A	1414	1343	9.85
6	A	1266	1203	14.09
7	A	1221	1160	167.54
8	A	1159	1101	41.97
9	A	980	931	6.44
10	A	831	790	46.91
11	A	721	685	0.16
12	A	167	159	0.62
13	B	3195	3037	27.06
14	B	3096	2942	49.26
15	B	1528	1453	5.56
16	B	1407	1337	19.19
17	B	1278	1215	5.67
18	B	1185	1126	5.82
19	B	1054	1002	278.78
20	B	914	869	9.91
21	B	772	733	20.81
22	B	677	644	1.05
23	B	511	486	0.09
24	B	149	142	1.79

Unscaled Zero Point Vibrational Energy (zpe) 16642.7 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 15817.2 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/cc-pVDZ

A	B	C
0.26246	0.12831	0.09018

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

Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.859
O2	0.000	0.000	2.050
O3	0.000	1.137	0.045
O4	0.000	-1.137	0.045
C5	0.220	0.734	-1.276
C6	-0.220	-0.734	-1.276
H7	-0.371	1.363	-1.955
H8	1.291	0.835	-1.526
H9	0.371	-1.363	-1.955
H10	-1.291	-0.835	-1.526

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1911	1.3981	1.3981	2.2680	2.2680	3.1485	2.8374	3.1485	2.8374
O2	1.1911		2.3048	2.3048	3.4128	3.4128	4.2469	3.8924	4.2469	3.8924
O3	1.3981	2.3048		2.2736	1.3981	2.3008	2.0468	2.0554	3.2228	2.8326
O4	1.3981	2.3048	2.2736		2.3008	1.3981	3.2228	2.8326	2.0468	2.0554
C5	2.2680	3.4128	1.3981	2.3008		1.5331	1.0983	1.1040	2.2095	2.1930
C6	2.2680	3.4128	2.3008	1.3981	1.5331		2.2095	2.1930	1.0983	1.1040
H7	3.1485	4.2469	2.0468	3.2228	1.0983	2.2095		1.7954	2.8247	2.4212
H8	2.8374	3.8924	2.0554	2.8326	1.1040	2.1930	1.7954		2.4212	3.0750
H9	3.1485	4.2469	3.2228	2.0468	2.2095	1.0983	2.8247	2.4212		1.7954
H10	2.8374	3.8924	2.8326	2.0554	2.1930	1.1040	2.4212	3.0750	1.7954

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	108.405		C1	O4	C6	108.405
O2	C1	O3	125.599		O2	C1	O4	125.599
O3	C1	O4	108.803		O3	C5	C6	103.329
O3	C5	H7	109.567		O3	C5	H8	109.908
O4	C6	C5	103.329		O4	C6	H9	109.567
O4	C6	H10	109.908		C5	C6	H9	113.177
C5	C6	H10	111.487		C6	C5	H7	113.177
C6	C5	H8	111.487		H7	C5	H8	109.218
H9	C6	H10	109.218

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability