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

Energy calculated at MP2=FULL/6-311G**

	hartrees
Energy at 0K	-341.722730
Energy at 298.15K
HF Energy	-340.611678
Nuclear repulsion energy	245.693900

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/6-311G**

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	3116	2956	56.09
2	A1	1943	1843	561.29
3	A1	1574	1493	2.38
4	A1	1420	1347	0.88
5	A1	1231	1168	239.18
6	A1	980	930	14.02
7	A1	838	795	43.47
8	A1	725	688	0.13
9	A2	3156	2993	0.00
10	A2	1269	1204	0.00
11	A2	1184	1123	0.00
12	A2	207i	196i	0.00
13	B1	3178	3014	42.63
14	B1	1294	1227	1.98
15	B1	870	825	1.02
16	B1	762	723	21.06
17	B1	131	124	2.24
18	B2	3109	2949	24.82
19	B2	1561	1481	4.06
20	B2	1429	1356	15.55
21	B2	1223	1160	5.88
22	B2	1049	995	323.37
23	B2	755	716	2.31
24	B2	515	489	0.02

Unscaled Zero Point Vibrational Energy (zpe) 16551.1 cm^-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 15700.4 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/6-311G**

A	B	C
0.26267	0.12864	0.08927

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

Geometric Data calculated at MP2=FULL/6-311G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.864
O2	0.000	0.000	2.048
O3	0.000	1.132	0.058
O4	0.000	-1.132	0.058
C5	0.000	0.773	-1.285
C6	0.000	-0.773	-1.285
H7	-0.890	1.181	-1.769
H8	0.890	1.181	-1.769
H9	0.890	-1.181	-1.769
H10	-0.890	-1.181	-1.769

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1843	1.3898	1.3898	2.2838	2.2838	3.0200	3.0200	3.0200	3.0200
O2	1.1843		2.2899	2.2899	3.4218	3.4218	4.0939	4.0939	4.0939	4.0939
O3	1.3898	2.2899		2.2644	1.3898	2.3312	2.0329	2.0329	3.0790	3.0790
O4	1.3898	2.2899	2.2644		2.3312	1.3898	3.0790	3.0790	2.0329	2.0329
C5	2.2838	3.4218	1.3898	2.3312		1.5470	1.0920	1.0920	2.2013	2.2013
C6	2.2838	3.4218	2.3312	1.3898	1.5470		2.2013	2.2013	1.0920	1.0920
H7	3.0200	4.0939	2.0329	3.0790	1.0920	2.2013		1.7797	2.9571	2.3616
H8	3.0200	4.0939	2.0329	3.0790	1.0920	2.2013	1.7797		2.3616	2.9571
H9	3.0200	4.0939	3.0790	2.0329	2.2013	1.0920	2.9571	2.3616		1.7797
H10	3.0200	4.0939	3.0790	2.0329	2.2013	1.0920	2.3616	2.9571	1.7797

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	110.495		C1	O4	C6	110.495
O2	C1	O3	125.451		O2	C1	O4	125.451
O3	C1	O4	109.099		O3	C5	C6	104.956
O3	C5	H7	109.410		O3	C5	H8	109.410
O4	C6	C5	104.956		O4	C6	H9	109.410
O4	C6	H10	109.410		C5	C6	H9	111.900
C5	C6	H10	111.900		C6	C5	H7	111.900
C6	C5	H8	111.900		H7	C5	H8	109.158
H9	C6	H10	109.158

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/6-311G**

	hartrees
Energy at 0K	-341.724655
Energy at 298.15K	-341.731165
HF Energy	-340.611706
Nuclear repulsion energy	246.586776

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/6-311G**

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	3183	3019	14.86
2	A	3094	2935	28.98
3	A	1945	1845	537.96
4	A	1559	1478	3.26
5	A	1433	1359	8.93
6	A	1281	1215	16.05
7	A	1228	1165	155.10
8	A	1168	1108	53.59
9	A	981	931	4.74
10	A	833	790	48.29
11	A	722	685	0.35
12	A	197	187	0.87
13	B	3193	3029	24.46
14	B	3098	2939	46.89
15	B	1552	1472	5.87
16	B	1420	1347	12.11
17	B	1299	1232	7.22
18	B	1191	1130	5.66
19	B	1044	990	280.45
20	B	924	876	20.04
21	B	778	738	22.81
22	B	673	639	1.60
23	B	515	489	0.12
24	B	150	142	1.99

Unscaled Zero Point Vibrational Energy (zpe) 16729.4 cm^-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 15869.5 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=FULL/6-311G**

A	B	C
0.26495	0.12938	0.09115

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

Geometric Data calculated at MP2=FULL/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.856
O2	0.000	0.000	2.040
O3	0.000	1.132	0.042
O4	0.000	-1.132	0.042
C5	0.238	0.725	-1.270
C6	-0.238	-0.725	-1.270
H7	-0.320	1.363	-1.955
H8	1.309	0.791	-1.491
H9	0.320	-1.363	-1.955
H10	-1.309	-0.791	-1.491

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1842	1.3942	1.3942	2.2591	2.2591	3.1404	2.8013	3.1404	2.8013
O2	1.1842		2.2966	2.2966	3.3973	3.3973	4.2334	3.8481	4.2334	3.8481
O3	1.3942	2.2966		2.2636	1.3942	2.2862	2.0355	2.0442	3.2115	2.7857
O4	1.3942	2.2966	2.2636		2.2862	1.3942	3.2115	2.7857	2.0355	2.0442
C5	2.2591	3.3973	1.3942	2.2862		1.5265	1.0897	1.0952	2.1990	2.1775
C6	2.2591	3.3973	2.2862	1.3942	1.5265		2.1990	2.1775	1.0897	1.0952
H7	3.1404	4.2334	2.0355	3.2115	1.0897	2.1990		1.7878	2.8001	2.4153
H8	2.8013	3.8481	2.0442	2.7857	1.0952	2.1775	1.7878		2.4153	3.0590
H9	3.1404	4.2334	3.2115	2.0355	2.1990	1.0897	2.8001	2.4153		1.7878
H10	2.8013	3.8481	2.7857	2.0442	2.1775	1.0952	2.4153	3.0590	1.7878

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	108.224		C1	O4	C6	108.224
O2	C1	O3	125.728		O2	C1	O4	125.728
O3	C1	O4	108.543		O3	C5	C6	102.932
O3	C5	H7	109.454		O3	C5	H8	109.821
O4	C6	C5	102.932		O4	C6	H9	109.454
O4	C6	H10	109.821		C5	C6	H9	113.340
C5	C6	H10	111.249		C6	C5	H7	113.340
C6	C5	H8	111.249		H7	C5	H8	109.817
H9	C6	H10	109.817

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability