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

Energy calculated at MP2=FULL/6-31G(2df,p)

	hartrees
Energy at 0K	-341.718071
Energy at 298.15K
HF Energy	-340.562814
Nuclear repulsion energy	246.600268

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/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	3131	2943	47.50
2	A1	1961	1844	526.05
3	A1	1584	1489	3.00
4	A1	1420	1335	0.24
5	A1	1243	1168	228.50
6	A1	992	932	11.53
7	A1	851	800	37.23
8	A1	735	690	0.10
9	A2	3172	2981	0.00
10	A2	1295	1217	0.00
11	A2	1195	1123	0.00
12	A2	193i	181i	0.00
13	B1	3193	3001	29.06
14	B1	1306	1227	1.31
15	B1	879	826	0.79
16	B1	803	755	20.03
17	B1	141	133	1.72
18	B2	3125	2937	19.16
19	B2	1572	1478	2.98
20	B2	1437	1351	12.94
21	B2	1233	1159	9.85
22	B2	1066	1002	283.28
23	B2	760	715	0.75
24	B2	517	486	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16708.5 cm^-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 15704.4 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=FULL/6-31G(2df,p)

A	B	C
0.26458	0.12962	0.08993

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

Geometric Data calculated at MP2=FULL/6-31G(2df,p)

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.859
O2	0.000	0.000	2.041
O3	0.000	1.128	0.058
O4	0.000	-1.128	0.058
C5	0.000	0.771	-1.279
C6	0.000	-0.771	-1.279
H7	-0.885	1.179	-1.765
H8	0.885	1.179	-1.765
H9	0.885	-1.179	-1.765
H10	-0.885	-1.179	-1.765

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1819	1.3836	1.3836	2.2733	2.2733	3.0105	3.0105	3.0105	3.0105
O2	1.1819		2.2817	2.2817	3.4088	3.4088	4.0822	4.0822	4.0822	4.0822
O3	1.3836	2.2817		2.2553	1.3836	2.3222	2.0273	2.0273	3.0705	3.0705
O4	1.3836	2.2817	2.2553		2.3222	1.3836	3.0705	3.0705	2.0273	2.0273
C5	2.2733	3.4088	1.3836	2.3222		1.5423	1.0894	1.0894	2.1963	2.1963
C6	2.2733	3.4088	2.3222	1.3836	1.5423		2.1963	2.1963	1.0894	1.0894
H7	3.0105	4.0822	2.0273	3.0705	1.0894	2.1963		1.7710	2.9491	2.3581
H8	3.0105	4.0822	2.0273	3.0705	1.0894	2.1963	1.7710		2.3581	2.9491
H9	3.0105	4.0822	3.0705	2.0273	2.1963	1.0894	2.9491	2.3581		1.7710
H10	3.0105	4.0822	3.0705	2.0273	2.1963	1.0894	2.3581	2.9491	1.7710

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	110.479		C1	O4	C6	110.479
O2	C1	O3	125.410		O2	C1	O4	125.410
O3	C1	O4	109.180		O3	C5	C6	104.931
O3	C5	H7	109.554		O3	C5	H8	109.554
O4	C6	C5	104.931		O4	C6	H9	109.554
O4	C6	H10	109.554		C5	C6	H9	111.989
C5	C6	H10	111.989		C6	C5	H7	111.989
C6	C5	H8	111.989		H7	C5	H8	108.745
H9	C6	H10	108.745

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/6-31G(2df,p)

	hartrees
Energy at 0K	-341.719329
Energy at 298.15K	-341.725819
HF Energy	-340.562552
Nuclear repulsion energy	247.306916

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/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	3194	3002	10.19
2	A	3113	2926	27.90
3	A	1965	1847	507.68
4	A	1568	1474	3.31
5	A	1428	1342	5.95
6	A	1296	1218	19.12
7	A	1239	1165	154.04
8	A	1177	1106	44.83
9	A	992	933	4.86
10	A	846	795	40.90
11	A	731	687	0.22
12	A	164	154	0.59
13	B	3205	3013	17.57
14	B	3117	2929	32.39
15	B	1561	1467	4.29
16	B	1426	1340	10.37
17	B	1306	1227	4.10
18	B	1205	1133	7.67
19	B	1059	995	260.53
20	B	927	871	8.97
21	B	812	763	21.08
22	B	683	642	0.52
23	B	517	486	0.03
24	B	154	145	1.54

Unscaled Zero Point Vibrational Energy (zpe) 16841.8 cm^-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 15829.6 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/6-31G(2df,p)

A	B	C
0.26639	0.13020	0.09149

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

Geometric Data calculated at MP2=FULL/6-31G(2df,p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.853
O2	0.000	0.000	2.035
O3	0.000	1.128	0.045
O4	0.000	-1.128	0.045
C5	0.218	0.731	-1.267
C6	-0.218	-0.731	-1.267
H7	-0.372	1.352	-1.937
H8	1.276	0.833	-1.517
H9	0.372	-1.352	-1.937
H10	-1.276	-0.833	-1.517

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1817	1.3876	1.3876	2.2532	2.2532	3.1226	2.8180	3.1226	2.8180
O2	1.1817		2.2875	2.2875	3.3888	3.3888	4.2120	3.8651	4.2120	3.8651
O3	1.3876	2.2875		2.2552	1.3876	2.2851	2.0285	2.0383	3.1957	2.8127
O4	1.3876	2.2875	2.2552		2.2851	1.3876	3.1957	2.8127	2.0285	2.0383
C5	2.2532	3.3888	1.3876	2.2851		1.5254	1.0873	1.0922	2.1932	2.1773
C6	2.2532	3.3888	2.2851	1.3876	1.5254		2.1932	2.1773	1.0873	1.0922
H7	3.1226	4.2120	2.0285	3.1957	1.0873	2.1932		1.7781	2.8042	2.4015
H8	2.8180	3.8651	2.0383	2.8127	1.0922	2.1773	1.7781		2.4015	3.0479
H9	3.1226	4.2120	3.1957	2.0285	2.1932	1.0873	2.8042	2.4015		1.7781
H10	2.8180	3.8651	2.8127	2.0383	2.1773	1.0922	2.4015	3.0479	1.7781

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	108.571		C1	O4	C6	108.571
O2	C1	O3	125.643		O2	C1	O4	125.643
O3	C1	O4	108.714		O3	C5	C6	103.242
O3	C5	H7	109.500		O3	C5	H8	110.002
O4	C6	C5	103.242		O4	C6	H9	109.500
O4	C6	H10	110.002		C5	C6	H9	113.095
C5	C6	H10	111.496		C6	C5	H7	113.095
C6	C5	H8	111.496		H7	C5	H8	109.341
H9	C6	H10	109.341

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability