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

Energy calculated at MP3/6-31+G**

	hartrees
Energy at 0K	-341.490776
Energy at 298.15K
HF Energy	-340.539165
Nuclear repulsion energy	245.364723

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 MP3/6-31+G**

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	3162	2942	55.63
2	A1	1985	1847	698.75
3	A1	1611	1499	3.73
4	A1	1449	1349	1.90
5	A1	1262	1174	255.72
6	A1	985	917	15.54
7	A1	850	791	45.26
8	A1	738	686	0.99
9	A2	3197	2975	0.00
10	A2	1284	1195	0.00
11	A2	1204	1120	0.00
12	A2	200i	187i	0.00
13	B1	3217	2994	38.15
14	B1	1299	1209	2.94
15	B1	884	822	1.28
16	B1	769	716	29.99
17	B1	122	113	2.62
18	B2	3155	2936	20.56
19	B2	1597	1486	3.19
20	B2	1456	1355	19.12
21	B2	1248	1161	13.92
22	B2	1087	1012	323.16
23	B2	768	715	0.90
24	B2	515	479	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16821.5 cm^-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 15652.5 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 MP3/6-31+G**

A	B	C
0.26235	0.12809	0.08894

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

Geometric Data calculated at MP3/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.867
O2	0.000	0.000	2.053
O3	0.000	1.133	0.057
O4	0.000	-1.133	0.057
C5	0.000	0.774	-1.289
C6	0.000	-0.774	-1.289
H7	-0.886	1.185	-1.769
H8	0.886	1.185	-1.769
H9	0.886	-1.185	-1.769
H10	-0.886	-1.185	-1.769

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1860	1.3925	1.3925	2.2903	2.2903	3.0230	3.0230	3.0230	3.0230
O2	1.1860		2.2950	2.2950	3.4300	3.4300	4.0985	4.0985	4.0985	4.0985
O3	1.3925	2.2950		2.2654	1.3925	2.3338	2.0302	2.0302	3.0810	3.0810
O4	1.3925	2.2950	2.2654		2.3338	1.3925	3.0810	3.0810	2.0302	2.0302
C5	2.2903	3.4300	1.3925	2.3338		1.5484	1.0884	1.0884	2.2035	2.2035
C6	2.2903	3.4300	2.3338	1.3925	1.5484		2.2035	2.2035	1.0884	1.0884
H7	3.0230	4.0985	2.0302	3.0810	1.0884	2.2035		1.7717	2.9596	2.3708
H8	3.0230	4.0985	2.0302	3.0810	1.0884	2.2035	1.7717		2.3708	2.9596
H9	3.0230	4.0985	3.0810	2.0302	2.2035	1.0884	2.9596	2.3708		1.7717
H10	3.0230	4.0985	3.0810	2.0302	2.2035	1.0884	2.3708	2.9596	1.7717

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	110.648		C1	O4	C6	110.648
O2	C1	O3	125.567		O2	C1	O4	125.567
O3	C1	O4	108.866		O3	C5	C6	104.919
O3	C5	H7	109.227		O3	C5	H8	109.227
O4	C6	C5	104.919		O4	C6	H9	109.227
O4	C6	H10	109.227		C5	C6	H9	112.197
C5	C6	H10	112.197		C6	C5	H7	112.197
C6	C5	H8	112.197		H7	C5	H8	108.953
H9	C6	H10	108.953

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP3/6-31+G**

	hartrees
Energy at 0K	-341.492017
Energy at 298.15K	-341.498479
HF Energy	-340.539469
Nuclear repulsion energy	246.060449

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 MP3/6-31+G**

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	3221	2997	15.28
2	A	3140	2922	29.46
3	A	1989	1850	674.85
4	A	1596	1485	3.93
5	A	1454	1353	9.09
6	A	1292	1202	19.22
7	A	1255	1168	181.58
8	A	1190	1107	44.24
9	A	986	918	6.00
10	A	847	788	49.04
11	A	734	683	1.26
12	A	160	149	0.88
13	B	3231	3006	22.80
14	B	3144	2925	40.44
15	B	1587	1477	4.41
16	B	1446	1346	16.58
17	B	1303	1212	7.14
18	B	1220	1136	11.39
19	B	1082	1007	296.19
20	B	932	867	9.19
21	B	784	730	29.56
22	B	696	648	2.17
23	B	515	479	0.01
24	B	139	129	2.21

Unscaled Zero Point Vibrational Energy (zpe) 16970.9 cm^-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 15791.4 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 MP3/6-31+G**

A	B	C
0.26413	0.12866	0.09043

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

Geometric Data calculated at MP3/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.861
O2	0.000	0.000	2.047
O3	0.000	1.132	0.044
O4	0.000	-1.132	0.044
C5	0.215	0.736	-1.277
C6	-0.215	-0.736	-1.277
H7	-0.383	1.357	-1.937
H8	1.270	0.849	-1.528
H9	0.383	-1.357	-1.937
H10	-1.270	-0.849	-1.528

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1857	1.3960	1.3960	2.2709	2.2709	3.1334	2.8359	3.1334	2.8359
O2	1.1857		2.3002	2.3002	3.4106	3.4106	4.2262	3.8876	4.2262	3.8876
O3	1.3960	2.3002		2.2646	1.3960	2.2980	2.0311	2.0413	3.2047	2.8307
O4	1.3960	2.3002	2.2646		2.2980	1.3960	3.2047	2.8307	2.0311	2.0413
C5	2.2709	3.4106	1.3960	2.2980		1.5327	1.0862	1.0913	2.2008	2.1863
C6	2.2709	3.4106	2.2980	1.3960	1.5327		2.2008	2.1863	1.0862	1.0913
H7	3.1334	4.2262	2.0311	3.2047	1.0862	2.2008		1.7779	2.8198	2.4125
H8	2.8359	3.8876	2.0413	2.8307	1.0913	2.1863	1.7779		2.4125	3.0562
H9	3.1334	4.2262	3.2047	2.0311	2.2008	1.0862	2.8198	2.4125		1.7779
H10	2.8359	3.8876	2.8307	2.0413	2.1863	1.0913	2.4125	3.0562	1.7779

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	108.849		C1	O4	C6	108.849
O2	C1	O3	125.794		O2	C1	O4	125.794
O3	C1	O4	108.411		O3	C5	C6	103.281
O3	C5	H7	109.183		O3	C5	H8	109.703
O4	C6	C5	103.281		O4	C6	H9	109.183
O4	C6	H10	109.703		C5	C6	H9	113.249
C5	C6	H10	111.756		C6	C5	H7	113.249
C6	C5	H8	111.756		H7	C5	H8	109.464
H9	C6	H10	109.464

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability