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

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

	hartrees
Energy at 0K	-342.222850
Energy at 298.15K
HF Energy	-341.859629
Nuclear repulsion energy	245.446640

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	3084	3084	59.02
2	A1	1932	1932	592.47
3	A1	1567	1567	1.95
4	A1	1408	1408	0.65
5	A1	1205	1205	237.45
6	A1	957	957	11.56
7	A1	825	825	38.46
8	A1	724	724	0.55
9	A2	3112	3112	0.00
10	A2	1262	1262	0.00
11	A2	1179	1179	0.00
12	A2	186i	186i	0.00
13	B1	3135	3135	49.85
14	B1	1281	1281	1.75
15	B1	866	866	0.77
16	B1	759	759	22.76
17	B1	137	137	2.03
18	B2	3076	3076	28.29
19	B2	1554	1554	3.62
20	B2	1420	1420	13.45
21	B2	1195	1195	1.38
22	B2	1030	1030	321.73
23	B2	751	751	4.18
24	B2	509	509	0.11

Unscaled Zero Point Vibrational Energy (zpe) 16390.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16390.8 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
0.26231	0.12827	0.08904

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	-0.888	1.185	-1.771
H8	0.888	1.185	-1.771
H9	0.888	-1.185	-1.771
H10	-0.888	-1.185	-1.771

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1820	1.3922	1.3922	2.2908	2.2908	3.0262	3.0262	3.0262	3.0262
O2	1.1820		2.2914	2.2914	3.4265	3.4265	4.0979	4.0979	4.0979	4.0979
O3	1.3922	2.2914		2.2645	1.3922	2.3341	2.0337	2.0337	3.0829	3.0829
O4	1.3922	2.2914	2.2645		2.3341	1.3922	3.0829	3.0829	2.0337	2.0337
C5	2.2908	3.4265	1.3922	2.3341		1.5500	1.0910	1.0910	2.2056	2.2056
C6	2.2908	3.4265	2.3341	1.3922	1.5500		2.2056	2.2056	1.0910	1.0910
H7	3.0262	4.0979	2.0337	3.0829	1.0910	2.2056		1.7759	2.9619	2.3705
H8	3.0262	4.0979	2.0337	3.0829	1.0910	2.2056	1.7759		2.3705	2.9619
H9	3.0262	4.0979	3.0829	2.0337	2.2056	1.0910	2.9619	2.3705		1.7759
H10	3.0262	4.0979	3.0829	2.0337	2.2056	1.0910	2.3705	2.9619	1.7759

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	110.714		C1	O4	C6	110.714
O2	C1	O3	125.583		O2	C1	O4	125.583
O3	C1	O4	108.834		O3	C5	C6	104.869
O3	C5	H7	109.370		O3	C5	H8	109.370
O4	C6	C5	104.869		O4	C6	H9	109.370
O4	C6	H10	109.370		C5	C6	H9	112.088
C5	C6	H10	112.088		C6	C5	H7	112.088
C6	C5	H8	112.088		H7	C5	H8	108.949
H9	C6	H10	108.949

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

	hartrees
Energy at 0K	-342.223914
Energy at 298.15K	-342.230338
HF Energy	-341.860129
Nuclear repulsion energy	246.112056

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	3140	3140	18.93
2	A	3059	3059	30.15
3	A	1934	1934	574.72
4	A	1553	1553	2.43
5	A	1417	1417	6.07
6	A	1269	1269	15.94
7	A	1208	1208	131.77
8	A	1159	1159	79.89
9	A	960	960	4.80
10	A	820	820	42.33
11	A	721	721	0.81
12	A	157	157	0.65
13	B	3150	3150	29.53
14	B	3064	3064	52.70
15	B	1546	1546	5.16
16	B	1413	1413	11.35
17	B	1284	1284	5.79
18	B	1172	1172	3.67
19	B	1028	1028	279.87
20	B	905	905	23.61
21	B	771	771	23.88
22	B	684	684	1.87
23	B	509	509	0.23
24	B	149	149	1.84

Unscaled Zero Point Vibrational Energy (zpe) 16536.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16536.4 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 B2PLYP=FULL/6-311G**

A	B	C
0.26411	0.12879	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	0.209	0.738	-1.277
C6	-0.209	-0.738	-1.277
H7	-0.397	1.354	-1.939
H8	1.266	0.857	-1.533
H9	0.397	-1.354	-1.939
H10	-1.266	-0.857	-1.533

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1819	1.3957	1.3957	2.2721	2.2721	3.1363	2.8420	3.1363	2.8420
O2	1.1819		2.2967	2.2967	3.4081	3.4081	4.2253	3.8906	4.2253	3.8906
O3	1.3957	2.2967		2.2641	1.3957	2.2996	2.0358	2.0427	3.2058	2.8378
O4	1.3957	2.2967	2.2641		2.2996	1.3957	3.2058	2.8378	2.0358	2.0427
C5	2.2721	3.4081	1.3957	2.2996		1.5334	1.0887	1.0941	2.2021	2.1874
C6	2.2721	3.4081	2.2996	1.3957	1.5334		2.2021	2.1874	1.0887	1.0941
H7	3.1363	4.2253	2.0358	3.2058	1.0887	2.2021		1.7819	2.8222	2.4102
H8	2.8420	3.8906	2.0427	2.8378	1.0941	2.1874	1.7819		2.4102	3.0574
H9	3.1363	4.2253	3.2058	2.0358	2.2021	1.0887	2.8222	2.4102		1.7819
H10	2.8420	3.8906	2.8378	2.0427	2.1874	1.0941	2.4102	3.0574	1.7819

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O3	C5	108.967		C1	O4	C6	108.967
O2	C1	O3	125.799		O2	C1	O4	125.799
O3	C1	O4	108.403		O3	C5	C6	103.355
O3	C5	H7	109.435		O3	C5	H8	109.661
O4	C6	C5	103.355		O4	C6	H9	109.435
O4	C6	H10	109.661		C5	C6	H9	113.147
C5	C6	H10	111.618		C6	C5	H7	113.147
C6	C5	H8	111.618		H7	C5	H8	109.435
H9	C6	H10	109.435

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability