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

Energy calculated at MP2/cc-pVDZ

	hartrees
Energy at 0K	-341.489195
Energy at 298.15K
HF Energy	-340.548884
Nuclear repulsion energy	244.554479

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/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	3110	2962	58.37
2	A1	1942	1850	547.81
3	A1	1549	1475	3.22
4	A1	1403	1336	1.92
5	A1	1223	1165	235.68
6	A1	979	933	15.62
7	A1	835	795	42.67
8	A1	724	690	0.06
9	A2	3152	3002	0.00
10	A2	1256	1197	0.00
11	A2	1173	1117	0.00
12	A2	188i	179i	0.00
13	B1	3173	3023	45.27
14	B1	1274	1213	1.67
15	B1	863	822	0.94
16	B1	759	723	19.45
17	B1	136	129	1.95
18	B2	3101	2954	27.80
19	B2	1536	1463	4.19
20	B2	1414	1347	22.97
21	B2	1212	1154	6.37
22	B2	1060	1010	304.74
23	B2	756	720	1.61
24	B2	511	486	0.01

Unscaled Zero Point Vibrational Energy (zpe) 16474.9 cm^-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 15692.4 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/cc-pVDZ

A	B	C
0.26014	0.12757	0.08850

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

Geometric Data calculated at MP2/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.866
O2	0.000	0.000	2.058
O3	0.000	1.138	0.059
O4	0.000	-1.138	0.059
C5	0.000	0.776	-1.289
C6	0.000	-0.776	-1.289
H7	-0.895	1.189	-1.781
H8	0.895	1.189	-1.781
H9	0.895	-1.189	-1.781
H10	-0.895	-1.189	-1.781

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1918	1.3953	1.3953	2.2901	2.2901	3.0366	3.0366	3.0366	3.0366
O2	1.1918		2.3003	2.3003	3.4352	3.4352	4.1171	4.1171	4.1171	4.1171
O3	1.3953	2.3003		2.2761	1.3953	2.3405	2.0464	2.0464	3.0985	3.0985
O4	1.3953	2.3003	2.2761		2.3405	1.3953	3.0985	3.0985	2.0464	2.0464
C5	2.2901	3.4352	1.3953	2.3405		1.5514	1.1019	1.1019	2.2144	2.2144
C6	2.2901	3.4352	2.3405	1.3953	1.5514		2.2144	2.2144	1.1019	1.1019
H7	3.0366	4.1171	2.0464	3.0985	1.1019	2.2144		1.7900	2.9765	2.3781
H8	3.0366	4.1171	2.0464	3.0985	1.1019	2.2144	1.7900		2.3781	2.9765
H9	3.0366	4.1171	3.0985	2.0464	2.2144	1.1019	2.9765	2.3781		1.7900
H10	3.0366	4.1171	3.0985	2.0464	2.2144	1.1019	2.3781	2.9765	1.7900

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	110.299		C1	O4	C6	110.299
O2	C1	O3	125.350		O2	C1	O4	125.350
O3	C1	O4	109.300		O3	C5	C6	105.052
O3	C5	H7	109.507		O3	C5	H8	109.507
O4	C6	C5	105.052		O4	C6	H9	109.507
O4	C6	H10	109.507		C5	C6	H9	112.033
C5	C6	H10	112.033		C6	C5	H7	112.033
C6	C5	H8	112.033		H7	C5	H8	108.635
H9	C6	H10	108.635

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/cc-pVDZ

	hartrees
Energy at 0K	-341.490484
Energy at 298.15K	-341.496929
HF Energy	-340.548927
Nuclear repulsion energy	245.281884

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/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	3179	3028	15.25
2	A	3088	2942	32.13
3	A	1943	1851	528.48
4	A	1534	1461	3.68
5	A	1411	1344	9.80
6	A	1263	1203	14.25
7	A	1218	1160	165.56
8	A	1157	1102	43.73
9	A	978	931	6.46
10	A	829	790	47.08
11	A	720	686	0.17
12	A	167	159	0.62
13	B	3189	3038	27.41
14	B	3090	2944	49.59
15	B	1526	1454	5.42
16	B	1405	1338	19.42
17	B	1276	1215	5.71
18	B	1182	1126	5.64
19	B	1052	1002	278.15
20	B	913	870	10.20
21	B	770	734	20.78
22	B	676	644	1.08
23	B	510	486	0.09
24	B	149	142	1.80

Unscaled Zero Point Vibrational Energy (zpe) 16613.7 cm^-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 15824.5 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/cc-pVDZ

A	B	C
0.26200	0.12816	0.09006

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

Geometric Data calculated at MP2/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	2.051
O3	0.000	1.138	0.045
O4	0.000	-1.138	0.045
C5	0.221	0.735	-1.277
C6	-0.221	-0.735	-1.277
H7	-0.371	1.364	-1.957
H8	1.292	0.836	-1.527
H9	0.371	-1.364	-1.957
H10	-1.292	-0.836	-1.527

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1916	1.3992	1.3992	2.2694	2.2694	3.1508	2.8392	3.1508	2.8392
O2	1.1916		2.3062	2.3062	3.4148	3.4148	4.2495	3.8945	4.2495	3.8945
O3	1.3992	2.3062		2.2757	1.3992	2.3026	2.0482	2.0571	3.2255	2.8345
O4	1.3992	2.3062	2.2757		2.3026	1.3992	3.2255	2.8345	2.0482	2.0571
C5	2.2694	3.4148	1.3992	2.3026		1.5344	1.0993	1.1050	2.2114	2.1949
C6	2.2694	3.4148	2.3026	1.3992	1.5344		2.2114	2.1949	1.0993	1.1050
H7	3.1508	4.2495	2.0482	3.2255	1.0993	2.2114		1.7972	2.8271	2.4234
H8	2.8392	3.8945	2.0571	2.8345	1.1050	2.1949	1.7972		2.4234	3.0779
H9	3.1508	4.2495	3.2255	2.0482	2.2114	1.0993	2.8271	2.4234		1.7972
H10	2.8392	3.8945	2.8345	2.0571	2.1949	1.1050	2.4234	3.0779	1.7972

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	108.385		C1	O4	C6	108.385
O2	C1	O3	125.589		O2	C1	O4	125.589
O3	C1	O4	108.822		O3	C5	C6	103.327
O3	C5	H7	109.544		O3	C5	H8	109.905
O4	C6	C5	103.327		O4	C6	H9	109.544
O4	C6	H10	109.905		C5	C6	H9	113.174
C5	C6	H10	111.492		C6	C5	H7	113.174
C6	C5	H8	111.492		H7	C5	H8	109.240
H9	C6	H10	109.240

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability