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

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-342.439440
Energy at 298.15K
HF Energy	-342.439440
Nuclear repulsion energy	245.419769

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 TPSSh/6-31G(2df,p)

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	3065	2958	46.85
2	A1	1910	1843	550.39
3	A1	1546	1492	1.73
4	A1	1386	1337	0.05
5	A1	1108	1069	199.72
6	A1	970	936	19.56
7	A1	889	858	1.20
8	A1	717	692	3.44
9	A2	3099	2990	0.00
10	A2	1245	1201	0.00
11	A2	1156	1115	0.00
12	A2	103i	99i	0.00
13	B1	3121	3012	39.00
14	B1	1238	1195	1.29
15	B1	845	815	0.50
16	B1	757	731	18.62
17	B1	181	175	1.35
18	B2	3058	2951	26.81
19	B2	1534	1480	3.30
20	B2	1417	1368	44.88
21	B2	1139	1099	239.22
22	B2	1066	1029	11.01
23	B2	744	718	0.33
24	B2	513	495	0.50

Unscaled Zero Point Vibrational Energy (zpe) 16300.6 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 15730.1 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 TPSSh/6-31G(2df,p)

A	B	C
0.26594	0.12759	0.08914

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.862
O2	0.000	0.000	2.046
O3	0.000	1.116	0.072
O4	0.000	-1.116	0.072
C5	0.000	0.778	-1.296
C6	0.000	-0.778	-1.296
H7	-0.888	1.192	-1.785
H8	0.888	1.192	-1.785
H9	0.888	-1.192	-1.785
H10	-0.888	-1.192	-1.785

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1835	1.3680	1.3680	2.2946	2.2946	3.0359	3.0359	3.0359	3.0359
O2	1.1835		2.2679	2.2679	3.4316	3.4316	4.1089	4.1089	4.1089	4.1089
O3	1.3680	2.2679		2.2329	1.4096	2.3366	2.0594	2.0594	3.0927	3.0927
O4	1.3680	2.2679	2.2329		2.3366	1.4096	3.0927	3.0927	2.0594	2.0594
C5	2.2946	3.4316	1.4096	2.3366		1.5554	1.0950	1.0950	2.2153	2.2153
C6	2.2946	3.4316	2.3366	1.4096	1.5554		2.2153	2.2153	1.0950	1.0950
H7	3.0359	4.1089	2.0594	3.0927	1.0950	2.2153		1.7764	2.9733	2.3843
H8	3.0359	4.1089	2.0594	3.0927	1.0950	2.2153	1.7764		2.3843	2.9733
H9	3.0359	4.1089	3.0927	2.0594	2.2153	1.0950	2.9733	2.3843		1.7764
H10	3.0359	4.1089	3.0927	2.0594	2.2153	1.0950	2.3843	2.9733	1.7764

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	111.399		C1	O4	C6	111.399
O2	C1	O3	125.303		O2	C1	O4	125.303
O3	C1	O4	109.395		O3	C5	C6	103.904
O3	C5	H7	109.991		O3	C5	H8	109.991
O4	C6	C5	103.904		O4	C6	H9	109.991
O4	C6	H10	109.991		C5	C6	H9	112.238
C5	C6	H10	112.238		C6	C5	H7	112.238
C6	C5	H8	112.238		H7	C5	H8	108.417
H9	C6	H10	108.417

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-342.439822
Energy at 298.15K	-342.446260
HF Energy	-342.439822
Nuclear repulsion energy	245.811882

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 TPSSh/6-31G(2df,p)

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	3120	3011	12.14
2	A	3053	2946	29.59
3	A	1911	1844	540.69
4	A	1537	1484	1.72
5	A	1389	1340	1.32
6	A	1248	1204	10.87
7	A	1156	1116	3.27
8	A	1096	1058	183.56
9	A	967	933	17.94
10	A	891	860	2.54
11	A	715	690	3.52
12	A	140	135	0.22
13	B	3134	3024	28.70
14	B	3055	2948	37.99
15	B	1528	1475	3.94
16	B	1410	1361	39.47
17	B	1237	1194	5.27
18	B	1128	1089	233.81
19	B	1057	1020	6.98
20	B	879	849	0.65
21	B	763	736	18.75
22	B	690	666	0.70
23	B	514	496	0.42
24	B	186	180	1.23

Unscaled Zero Point Vibrational Energy (zpe) 16402.3 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 15828.2 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 TPSSh/6-31G(2df,p)

A	B	C
0.26704	0.12788	0.09005

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.855
O2	0.000	0.000	2.041
O3	0.000	1.124	0.061
O4	0.000	-1.124	0.061
C5	0.224	0.731	-1.290
C6	-0.224	-0.731	-1.290
H7	-0.361	1.370	-1.954
H8	1.290	0.831	-1.528
H9	0.361	-1.370	-1.954
H10	-1.290	-0.831	-1.528

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1862	1.3755	1.3755	2.2764	2.2764	3.1456	2.8336	3.1456	2.8336
O2	1.1862		2.2761	2.2761	3.4171	3.4171	4.2385	3.8844	4.2385	3.8844
O3	1.3755	2.2761		2.2475	1.4246	2.3057	2.0621	2.0676	3.2266	2.8302
O4	1.3755	2.2761	2.2475		2.3057	1.4246	3.2266	2.8302	2.0621	2.0676
C5	2.2764	3.4171	1.4246	2.3057		1.5293	1.0915	1.0970	2.2080	2.1883
C6	2.2764	3.4171	2.3057	1.4246	1.5293		2.2080	2.1883	1.0915	1.0970
H7	3.1456	4.2385	2.0621	3.2266	1.0915	2.2080		1.7882	2.8336	2.4269
H8	2.8336	3.8844	2.0676	2.8302	1.0970	2.1883	1.7882		2.4269	3.0690
H9	3.1456	4.2385	3.2266	2.0621	2.2080	1.0915	2.8336	2.4269		1.7882
H10	2.8336	3.8844	2.8302	2.0676	2.1883	1.0970	2.4269	3.0690	1.7882

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	108.765		C1	O4	C6	108.765
O2	C1	O3	125.214		O2	C1	O4	125.214
O3	C1	O4	109.572		O3	C5	C6	102.562
O3	C5	H7	109.367		O3	C5	H8	109.477
O4	C6	C5	102.562		O4	C6	H9	109.367
O4	C6	H10	109.477		C5	C6	H9	113.758
C5	C6	H10	111.812		C6	C5	H7	113.758
C6	C5	H8	111.812		H7	C5	H8	109.595
H9	C6	H10	109.595

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability