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

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-341.915651
Energy at 298.15K
HF Energy	-340.655843
Nuclear repulsion energy	246.577037

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-pVTZ

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	2968	56.16
2	A1	1935	1837	571.45
3	A1	1581	1501	2.10
4	A1	1415	1343	0.07
5	A1	1231	1169	241.00
6	A1	983	933	12.95
7	A1	840	798	43.73
8	A1	731	694	0.12
9	A2	3149	2989	0.00
10	A2	1284	1219	0.00
11	A2	1187	1127	0.00
12	A2	188i	178i	0.00
13	B1	3172	3011	31.03
14	B1	1299	1233	1.97
15	B1	872	828	0.72
16	B1	776	737	19.11
17	B1	143	136	1.81
18	B2	3120	2962	19.49
19	B2	1566	1487	4.69
20	B2	1432	1359	12.01
21	B2	1222	1160	6.71
22	B2	1055	1002	302.45
23	B2	757	719	1.52
24	B2	517	491	0.12

Unscaled Zero Point Vibrational Energy (zpe) 16602.7 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 15762.6 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-pVTZ

A	B	C
0.26517	0.12933	0.08984

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.861
O2	0.000	0.000	2.044
O3	0.000	1.128	0.057
O4	0.000	-1.128	0.057
C5	0.000	0.769	-1.281
C6	0.000	-0.769	-1.281
H7	-0.882	1.173	-1.763
H8	0.882	1.173	-1.763
H9	0.882	-1.173	-1.763
H10	-0.882	-1.173	-1.763

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1823	1.3854	1.3854	2.2766	2.2766	3.0076	3.0076	3.0076	3.0076
O2	1.1823		2.2847	2.2847	3.4128	3.4128	4.0805	4.0805	4.0805	4.0805
O3	1.3854	2.2847		2.2557	1.3854	2.3213	2.0234	2.0234	3.0640	3.0640
O4	1.3854	2.2847	2.2557		2.3213	1.3854	3.0640	3.0640	2.0234	2.0234
C5	2.2766	3.4128	1.3854	2.3213		1.5379	1.0839	1.0839	2.1873	2.1873
C6	2.2766	3.4128	2.3213	1.3854	1.5379		2.1873	2.1873	1.0839	1.0839
H7	3.0076	4.0805	2.0234	3.0640	1.0839	2.1873		1.7649	2.9365	2.3470
H8	3.0076	4.0805	2.0234	3.0640	1.0839	2.1873	1.7649		2.3470	2.9365
H9	3.0076	4.0805	3.0640	2.0234	2.1873	1.0839	2.9365	2.3470		1.7649
H10	3.0076	4.0805	3.0640	2.0234	2.1873	1.0839	2.3470	2.9365	1.7649

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	110.491		C1	O4	C6	110.491
O2	C1	O3	125.505		O2	C1	O4	125.505
O3	C1	O4	108.989		O3	C5	C6	105.014
O3	C5	H7	109.446		O3	C5	H8	109.446
O4	C6	C5	105.014		O4	C6	H9	109.446
O4	C6	H10	109.446		C5	C6	H9	111.916
C5	C6	H10	111.916		C6	C5	H7	111.916
C6	C5	H8	111.916		H7	C5	H8	109.006
H9	C6	H10	109.006

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-341.916805
Energy at 298.15K	-341.923275
HF Energy	-340.655660
Nuclear repulsion energy	247.287071

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-pVTZ

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	3178	3017	16.72
2	A	3098	2942	28.11
3	A	1937	1839	552.68
4	A	1564	1485	2.55
5	A	1422	1350	4.70
6	A	1287	1222	18.50
7	A	1228	1166	164.13
8	A	1167	1108	48.76
9	A	984	935	5.70
10	A	835	793	47.84
11	A	727	691	0.30
12	A	159	151	0.52
13	B	3187	3026	15.93
14	B	3105	2948	39.09
15	B	1555	1476	5.91
16	B	1419	1348	9.55
17	B	1297	1232	5.30
18	B	1195	1134	5.55
19	B	1048	995	276.94
20	B	917	871	11.49
21	B	785	745	19.77
22	B	679	644	0.80
23	B	517	491	0.27
24	B	152	144	1.61

Unscaled Zero Point Vibrational Energy (zpe) 16720.2 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 15874.2 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-pVTZ

A	B	C
0.26705	0.12991	0.09138

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

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	2.037
O3	0.000	1.128	0.044
O4	0.000	-1.128	0.044
C5	0.215	0.729	-1.269
C6	-0.215	-0.729	-1.269
H7	-0.375	1.344	-1.936
H8	1.269	0.832	-1.517
H9	0.375	-1.344	-1.936
H10	-1.269	-0.832	-1.517

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1819	1.3894	1.3894	2.2567	2.2567	3.1202	2.8161	3.1202	2.8161
O2	1.1819		2.2903	2.2903	3.3930	3.3930	4.2107	3.8646	4.2107	3.8646
O3	1.3894	2.2903		2.2557	1.3894	2.2845	2.0263	2.0332	3.1887	2.8086
O4	1.3894	2.2903	2.2557		2.2845	1.3894	3.1887	2.8086	2.0263	2.0332
C5	2.2567	3.3930	1.3894	2.2845		1.5203	1.0817	1.0871	2.1829	2.1685
C6	2.2567	3.3930	2.2845	1.3894	1.5203		2.1829	2.1685	1.0817	1.0871
H7	3.1202	4.2107	2.0263	3.1887	1.0817	2.1829		1.7716	2.7900	2.3895
H8	2.8161	3.8646	2.0332	2.8086	1.0871	2.1685	1.7716		2.3895	3.0351
H9	3.1202	4.2107	3.1887	2.0263	2.1829	1.0817	2.7900	2.3895		1.7716
H10	2.8161	3.8646	2.8086	2.0332	2.1685	1.0871	2.3895	3.0351	1.7716

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	108.602		C1	O4	C6	108.602
O2	C1	O3	125.733		O2	C1	O4	125.733
O3	C1	O4	108.535		O3	C5	C6	103.377
O3	C5	H7	109.535		O3	C5	H8	109.766
O4	C6	C5	103.377		O4	C6	H9	109.535
O4	C6	H10	109.766		C5	C6	H9	112.976
C5	C6	H10	111.459		C6	C5	H7	112.976
C6	C5	H8	111.459		H7	C5	H8	109.547
H9	C6	H10	109.547

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability