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

Energy calculated at B2PLYP=FULL/6-31G**

	hartrees
Energy at 0K	-342.091424
Energy at 298.15K
HF Energy	-341.775430
Nuclear repulsion energy	244.926011

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/6-31G**

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	3105	3105	55.72
2	A1	1944	1944	549.81
3	A1	1586	1586	4.68
4	A1	1421	1421	2.07
5	A1	1213	1213	233.31
6	A1	963	963	10.86
7	A1	830	830	34.59
8	A1	724	724	0.48
9	A2	3138	3138	0.00
10	A2	1269	1269	0.00
11	A2	1188	1188	0.00
12	A2	181i	181i	0.00
13	B1	3159	3159	48.52
14	B1	1283	1283	1.04
15	B1	875	875	0.97
16	B1	748	748	23.54
17	B1	143	143	1.95
18	B2	3098	3098	27.32
19	B2	1573	1573	1.60
20	B2	1431	1431	16.73
21	B2	1202	1202	6.11
22	B2	1051	1051	311.53
23	B2	754	754	1.69
24	B2	503	503	0.01

Unscaled Zero Point Vibrational Energy (zpe) 16510.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16510.9 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/6-31G**

A	B	C
0.26185	0.12750	0.08861

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

Geometric Data calculated at B2PLYP=FULL/6-31G**

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	2.059
O3	0.000	1.134	0.057
O4	0.000	-1.134	0.057
C5	0.000	0.775	-1.290
C6	0.000	-0.775	-1.290
H7	-0.887	1.187	-1.775
H8	0.887	1.187	-1.775
H9	0.887	-1.187	-1.775
H10	-0.887	-1.187	-1.775

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1905	1.3941	1.3941	2.2935	2.2935	3.0304	3.0304	3.0304	3.0304
O2	1.1905		2.3006	2.3006	3.4376	3.4376	4.1104	4.1104	4.1104	4.1104
O3	1.3941	2.3006		2.2673	1.3941	2.3363	2.0361	2.0361	3.0869	3.0869
O4	1.3941	2.3006	2.2673		2.3363	1.3941	3.0869	3.0869	2.0361	2.0361
C5	2.2935	3.4376	1.3941	2.3363		1.5501	1.0913	1.0913	2.2071	2.2071
C6	2.2935	3.4376	2.3363	1.3941	1.5501		2.2071	2.2071	1.0913	1.0913
H7	3.0304	4.1104	2.0361	3.0869	1.0913	2.2071		1.7730	2.9632	2.3743
H8	3.0304	4.1104	2.0361	3.0869	1.0913	2.2071	1.7730		2.3743	2.9632
H9	3.0304	4.1104	3.0869	2.0361	2.2071	1.0913	2.9632	2.3743		1.7730
H10	3.0304	4.1104	3.0869	2.0361	2.2071	1.0913	2.3743	2.9632	1.7730

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	110.687		C1	O4	C6	110.687
O2	C1	O3	125.592		O2	C1	O4	125.592
O3	C1	O4	108.816		O3	C5	C6	104.905
O3	C5	H7	109.410		O3	C5	H8	109.410
O4	C6	C5	104.905		O4	C6	H9	109.410
O4	C6	H10	109.410		C5	C6	H9	112.185
C5	C6	H10	112.185		C6	C5	H7	112.185
C6	C5	H8	112.185		H7	C5	H8	108.654
H9	C6	H10	108.654

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B2PLYP=FULL/6-31G**

	hartrees
Energy at 0K	-342.092326
Energy at 298.15K	-342.098720
HF Energy	-341.775857
Nuclear repulsion energy	245.539037

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/6-31G**

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	3163	3163	15.73
2	A	3085	3085	31.09
3	A	1946	1946	533.28
4	A	1573	1573	4.87
5	A	1427	1427	8.23
6	A	1275	1275	16.01
7	A	1216	1216	125.89
8	A	1168	1168	80.78
9	A	966	966	5.08
10	A	826	826	38.41
11	A	721	721	0.67
12	A	145	145	0.62
13	B	3174	3174	30.72
14	B	3089	3089	47.30
15	B	1564	1564	2.49
16	B	1425	1425	14.48
17	B	1284	1284	3.71
18	B	1179	1179	5.65
19	B	1046	1046	284.01
20	B	913	913	12.94
21	B	760	760	24.61
22	B	689	689	1.27
23	B	503	503	0.07
24	B	153	153	1.75

Unscaled Zero Point Vibrational Energy (zpe) 16644.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16644.7 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/6-31G**

A	B	C
0.26344	0.12800	0.08993

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

Geometric Data calculated at B2PLYP=FULL/6-31G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.863
O2	0.000	0.000	2.053
O3	0.000	1.134	0.046
O4	0.000	-1.134	0.046
C5	0.203	0.740	-1.280
C6	-0.203	-0.740	-1.280
H7	-0.411	1.352	-1.938
H8	1.256	0.871	-1.547
H9	0.411	-1.352	-1.938
H10	-1.256	-0.871	-1.547

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1903	1.3976	1.3976	2.2759	2.2759	3.1371	2.8538	3.1371	2.8538
O2	1.1903		2.3055	2.3055	3.4201	3.4201	4.2339	3.9113	4.2339	3.9113
O3	1.3976	2.3055		2.2675	1.3976	2.3041	2.0374	2.0452	3.2069	2.8521
O4	1.3976	2.3055	2.2675		2.3041	1.3976	3.2069	2.8521	2.0374	2.0452
C5	2.2759	3.4201	1.3976	2.3041		1.5347	1.0890	1.0940	2.2033	2.1904
C6	2.2759	3.4201	2.3041	1.3976	1.5347		2.2033	2.1904	1.0890	1.0940
H7	3.1371	4.2339	2.0374	3.2069	1.0890	2.2033		1.7787	2.8272	2.4109
H8	2.8538	3.9113	2.0452	2.8521	1.0940	2.1904	1.7787		2.4109	3.0574
H9	3.1371	4.2339	3.2069	2.0374	2.2033	1.0890	2.8272	2.4109		1.7787
H10	2.8538	3.9113	2.8521	2.0452	2.1904	1.0940	2.4109	3.0574	1.7787

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	109.022		C1	O4	C6	109.022
O2	C1	O3	125.783		O2	C1	O4	125.783
O3	C1	O4	108.433		O3	C5	C6	103.483
O3	C5	H7	109.413		O3	C5	H8	109.742
O4	C6	C5	103.483		O4	C6	H9	109.413
O4	C6	H10	109.742		C5	C6	H9	113.130
C5	C6	H10	111.774		C6	C5	H7	113.130
C6	C5	H8	111.774		H7	C5	H8	109.139
H9	C6	H10	109.139

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability