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

Energy calculated at MP2/CEP-121G

	hartrees
Energy at 0K	-66.331864
Energy at 298.15K
HF Energy	-65.698359
Nuclear repulsion energy	127.392197

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/CEP-121G

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	3049	2976	54.33
2	A1	1711	1670	502.52
3	A1	1558	1520	0.81
4	A1	1397	1363	0.01
5	A1	1063	1038	195.65
6	A1	929	907	32.64
7	A1	700	683	58.35
8	A1	659	643	0.36
9	A2	3110	3036	0.00
10	A2	1225	1196	0.00
11	A2	1150	1123	0.00
12	A2	175i	171i	0.00
13	B1	3134	3059	46.40
14	B1	1226	1196	1.15
15	B1	859	838	0.53
16	B1	642	626	25.61
17	B1	134	131	7.05
18	B2	3039	2966	24.81
19	B2	1543	1506	2.10
20	B2	1396	1362	1.89
21	B2	1068	1043	5.68
22	B2	870	849	324.48
23	B2	689	672	11.95
24	B2	443	432	2.04

Unscaled Zero Point Vibrational Energy (zpe) 15708.3 cm^-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 15331.3 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/CEP-121G

A	B	C
0.24423	0.11660	0.08142

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

Geometric Data calculated at MP2/CEP-121G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.919
O2	0.000	0.000	2.151
O3	0.000	1.183	0.054
O4	0.000	-1.183	0.054
C5	0.000	0.792	-1.358
C6	0.000	-0.792	-1.358
H7	-0.902	1.210	-1.823
H8	0.902	1.210	-1.823
H9	0.902	-1.210	-1.823
H10	-0.902	-1.210	-1.823

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2322	1.4654	1.4654	2.4107	2.4107	3.1301	3.1301	3.1301	3.1301
O2	1.2322		2.4075	2.4075	3.5973	3.5973	4.2513	4.2513	4.2513	4.2513
O3	1.4654	2.4075		2.3663	1.4654	2.4283	2.0834	2.0834	3.1727	3.1727
O4	1.4654	2.4075	2.3663		2.4283	1.4654	3.1727	3.1727	2.0834	2.0834
C5	2.4107	3.5973	1.4654	2.4283		1.5844	1.0976	1.0976	2.2446	2.2446
C6	2.4107	3.5973	2.4283	1.4654	1.5844		2.2446	2.2446	1.0976	1.0976
H7	3.1301	4.2513	2.0834	3.1727	1.0976	2.2446		1.8042	3.0181	2.4195
H8	3.1301	4.2513	2.0834	3.1727	1.0976	2.2446	1.8042		2.4195	3.0181
H9	3.1301	4.2513	3.1727	2.0834	2.2446	1.0976	3.0181	2.4195		1.8042
H10	3.1301	4.2513	3.1727	2.0834	2.2446	1.0976	2.4195	3.0181	1.8042

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	110.681		C1	O4	C6	110.681
O2	C1	O3	126.156		O2	C1	O4	126.156
O3	C1	O4	107.689		O3	C5	C6	105.474
O3	C5	H7	107.891		O3	C5	H8	107.891
O4	C6	C5	105.474		O4	C6	H9	107.891
O4	C6	H10	107.891		C5	C6	H9	112.359
C5	C6	H10	112.359		C6	C5	H7	112.359
C6	C5	H8	112.359		H7	C5	H8	110.544
H9	C6	H10	110.544

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/CEP-121G

	hartrees
Energy at 0K	-66.333106
Energy at 298.15K	-66.339242
HF Energy	-65.698219
Nuclear repulsion energy	127.746116

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/CEP-121G

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	3127	3052	9.18
2	A	3037	2964	34.10
3	A	1712	1671	482.40
4	A	1542	1505	1.12
5	A	1399	1365	3.63
6	A	1225	1196	17.95
7	A	1154	1126	0.27
8	A	1054	1029	172.99
9	A	934	912	26.25
10	A	694	677	61.79
11	A	654	638	0.01
12	A	159	155	1.31
13	B	3142	3066	33.17
14	B	3034	2961	40.30
15	B	1535	1498	4.18
16	B	1390	1356	1.51
17	B	1222	1192	2.13
18	B	1058	1033	7.82
19	B	913	892	104.50
20	B	834	814	203.00
21	B	658	642	25.81
22	B	635	619	7.76
23	B	443	433	2.48
24	B	145	142	6.22

Unscaled Zero Point Vibrational Energy (zpe) 15849.5 cm^-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 15469.1 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/CEP-121G

A	B	C
0.24562	0.11714	0.08283

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

Geometric Data calculated at MP2/CEP-121G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.912
O2	0.000	0.000	2.144
O3	0.000	1.184	0.040
O4	0.000	-1.184	0.040
C5	0.233	0.748	-1.345
C6	-0.233	-0.748	-1.345
H7	-0.365	1.394	-1.997
H8	1.305	0.843	-1.570
H9	0.365	-1.394	-1.997
H10	-1.305	-0.843	-1.570

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2323	1.4703	1.4703	2.3885	2.3885	3.2464	2.9284	3.2464	2.9284
O2	1.2323		2.4143	2.4143	3.5756	3.5756	4.3848	4.0263	4.3848	4.0263
O3	1.4703	2.4143		2.3681	1.4703	2.3884	2.0803	2.1008	3.3062	2.8996
O4	1.4703	2.4143	2.3681		2.3884	1.4703	3.3062	2.8996	2.0803	2.1008
C5	2.3885	3.5756	1.4703	2.3884		1.5667	1.0957	1.1003	2.2433	2.2247
C6	2.3885	3.5756	2.3884	1.4703	1.5667		2.2433	2.2247	1.0957	1.1003
H7	3.2464	4.3848	2.0803	3.3062	1.0957	2.2433		1.8099	2.8823	2.4645
H8	2.9284	4.0263	2.1008	2.8996	1.1003	2.2247	1.8099		2.4645	3.1083
H9	3.2464	4.3848	3.3062	2.0803	2.2433	1.0957	2.8823	2.4645		1.8099
H10	2.9284	4.0263	2.8996	2.1008	2.2247	1.1003	2.4645	3.1083	1.8099

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	108.632		C1	O4	C6	108.632
O2	C1	O3	126.359		O2	C1	O4	126.359
O3	C1	O4	107.282		O3	C5	C6	103.659
O3	C5	H7	107.435		O3	C5	H8	108.770
O4	C6	C5	103.659		O4	C6	H9	107.435
O4	C6	H10	108.770		C5	C6	H9	113.645
C5	C6	H10	111.865		C6	C5	H7	113.645
C6	C5	H8	111.865		H7	C5	H8	111.008
H9	C6	H10	111.008

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability