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

Energy calculated at B2PLYP=FULL/6-311G*

	hartrees
Energy at 0K	-342.209994
Energy at 298.15K
HF Energy	-341.854210
Nuclear repulsion energy	245.477481

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 B2PLYP=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	3092	3092	63.59
2	A1	1932	1932	592.95
3	A1	1583	1583	1.81
4	A1	1420	1420	0.94
5	A1	1206	1206	240.92
6	A1	961	961	11.26
7	A1	825	825	37.98
8	A1	724	724	0.58
9	A2	3119	3119	0.00
10	A2	1275	1275	0.00
11	A2	1190	1190	0.00
12	A2	184i	184i	0.00
13	B1	3143	3143	56.63
14	B1	1292	1292	1.51
15	B1	873	873	0.78
16	B1	760	760	22.71
17	B1	137	137	2.12
18	B2	3084	3084	31.28
19	B2	1570	1570	3.17
20	B2	1429	1429	11.99
21	B2	1196	1196	1.44
22	B2	1032	1032	327.29
23	B2	753	753	4.22
24	B2	510	510	0.11

Unscaled Zero Point Vibrational Energy (zpe) 16460.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16460.0 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 B2PLYP=FULL/6-311G*

A	B	C
0.26230	0.12832	0.08906

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

Geometric Data calculated at B2PLYP=FULL/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.868
O2	0.000	0.000	2.050
O3	0.000	1.132	0.058
O4	0.000	-1.132	0.058
C5	0.000	0.775	-1.288
C6	0.000	-0.775	-1.288
H7	-0.887	1.188	-1.769
H8	0.887	1.188	-1.769
H9	0.887	-1.188	-1.769
H10	-0.887	-1.188	-1.769

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1820	1.3920	1.3920	2.2904	2.2904	3.0254	3.0254	3.0254	3.0254
O2	1.1820		2.2912	2.2912	3.4261	3.4261	4.0968	4.0968	4.0968	4.0968
O3	1.3920	2.2912		2.2641	1.3920	2.3336	2.0317	2.0317	3.0837	3.0837
O4	1.3920	2.2912	2.2641		2.3336	1.3920	3.0837	3.0837	2.0317	2.0317
C5	2.2904	3.4261	1.3920	2.3336		1.5494	1.0909	1.0909	2.2074	2.2074
C6	2.2904	3.4261	2.3336	1.3920	1.5494		2.2074	2.2074	1.0909	1.0909
H7	3.0254	4.0968	2.0317	3.0837	1.0909	2.2074		1.7742	2.9660	2.3768
H8	3.0254	4.0968	2.0317	3.0837	1.0909	2.2074	1.7742		2.3768	2.9660
H9	3.0254	4.0968	3.0837	2.0317	2.2074	1.0909	2.9660	2.3768		1.7742
H10	3.0254	4.0968	3.0837	2.0317	2.2074	1.0909	2.3768	2.9660	1.7742

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	110.708		C1	O4	C6	110.708
O2	C1	O3	125.584		O2	C1	O4	125.584
O3	C1	O4	108.832		O3	C5	C6	104.876
O3	C5	H7	109.229		O3	C5	H8	109.229
O4	C6	C5	104.876		O4	C6	H9	109.229
O4	C6	H10	109.229		C5	C6	H9	112.286
C5	C6	H10	112.286		C6	C5	H7	112.286
C6	C5	H8	112.286		H7	C5	H8	108.815
H9	C6	H10	108.815

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B2PLYP=FULL/6-311G*

	hartrees
Energy at 0K	-342.211004
Energy at 298.15K	-342.217414
HF Energy	-341.854670
Nuclear repulsion energy	246.128666

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 B2PLYP=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	3147	3147	20.99
2	A	3068	3068	32.58
3	A	1934	1934	575.12
4	A	1568	1568	2.14
5	A	1426	1426	6.63
6	A	1279	1279	15.86
7	A	1212	1212	115.58
8	A	1166	1166	99.54
9	A	964	964	4.83
10	A	821	821	41.76
11	A	722	722	0.83
12	A	154	154	0.70
13	B	3158	3158	34.64
14	B	3072	3072	57.11
15	B	1561	1561	4.74
16	B	1421	1421	10.21
17	B	1292	1292	4.93
18	B	1174	1174	3.98
19	B	1030	1030	283.51
20	B	908	908	25.46
21	B	771	771	23.97
22	B	686	686	1.88
23	B	510	510	0.24
24	B	149	149	1.93

Unscaled Zero Point Vibrational Energy (zpe) 16595.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16595.0 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 B2PLYP=FULL/6-311G*

A	B	C
0.26408	0.12883	0.09045

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

Geometric Data calculated at B2PLYP=FULL/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.862
O2	0.000	0.000	2.044
O3	0.000	1.132	0.046
O4	0.000	-1.132	0.046
C5	0.207	0.738	-1.277
C6	-0.207	-0.738	-1.277
H7	-0.400	1.357	-1.935
H8	1.263	0.863	-1.535
H9	0.400	-1.357	-1.935
H10	-1.263	-0.863	-1.535

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1819	1.3955	1.3955	2.2721	2.2721	3.1345	2.8434	3.1345	2.8434
O2	1.1819		2.2965	2.2965	3.4081	3.4081	4.2231	3.8921	4.2231	3.8921
O3	1.3955	2.2965		2.2638	1.3955	2.2997	2.0334	2.0412	3.2058	2.8412
O4	1.3955	2.2965	2.2638		2.2997	1.3955	3.2058	2.8412	2.0334	2.0412
C5	2.2721	3.4081	1.3955	2.2997		1.5331	1.0886	1.0939	2.2041	2.1888
C6	2.2721	3.4081	2.2997	1.3955	1.5331		2.2041	2.1888	1.0886	1.0939
H7	3.1345	4.2231	2.0334	3.2058	1.0886	2.2041		1.7804	2.8287	2.4146
H8	2.8434	3.8921	2.0412	2.8412	1.0939	2.1888	1.7804		2.4146	3.0591
H9	3.1345	4.2231	3.2058	2.0334	2.2041	1.0886	2.8287	2.4146		1.7804
H10	2.8434	3.8921	2.8412	2.0412	2.1888	1.0939	2.4146	3.0591	1.7804

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	108.990		C1	O4	C6	108.990
O2	C1	O3	125.797		O2	C1	O4	125.797
O3	C1	O4	108.406		O3	C5	C6	103.387
O3	C5	H7	109.261		O3	C5	H8	109.565
O4	C6	C5	103.387		O4	C6	H9	109.261
O4	C6	H10	109.565		C5	C6	H9	113.336
C5	C6	H10	111.769		C6	C5	H7	113.336
C6	C5	H8	111.769		H7	C5	H8	109.325
H9	C6	H10	109.325

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability