All results from a given calculation for C₃H₆O (Oxetane)

Energy calculated at CISD/6-311G*

	hartrees
Energy at 0K	-192.499260
Energy at 298.15K	-192.506600
HF Energy	-191.949201
Nuclear repulsion energy	128.946238

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 CISD/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	3180	2943	25.52
2	A1	3144	2909	4.95
3	A1	1628	1507	0.03
4	A1	1572	1454	5.19
5	A1	1464	1355	4.66
6	A1	1115	1032	14.14
7	A1	1001	926	30.86
8	A1	861	797	4.13
9	A2	3187	2949	0.00
10	A2	1295	1199	0.00
11	A2	1227	1136	0.00
12	A2	876	811	0.00
13	B1	3238	2997	52.95
14	B1	3185	2947	74.41
15	B1	1262	1168	0.14
16	B1	1216	1125	4.96
17	B1	797	738	0.09
18	B1	64	60	3.71
19	B2	3135	2901	151.51
20	B2	1599	1480	1.54
21	B2	1385	1281	0.06
22	B2	1331	1231	13.08
23	B2	1128	1044	107.20
24	B2	994	920	2.42

Unscaled Zero Point Vibrational Energy (zpe) 19942.5 cm^-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 18452.8 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 CISD/6-311G*

A	B	C
0.40930	0.39704	0.22749

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

Geometric Data calculated at CISD/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.060
C2	0.000	0.000	-1.074
C3	0.000	1.028	0.068
C4	0.000	-1.028	0.068
H5	0.887	0.000	-1.700
H6	-0.887	0.000	-1.700
H7	0.889	1.655	0.137
H8	-0.889	1.655	0.137
H9	-0.889	-1.655	0.137
H10	0.889	-1.655	0.137

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1338	1.4291	1.4291	2.8996	2.8996	2.0927	2.0927	2.0927	2.0927
C2	2.1338		1.5363	1.5363	1.0861	1.0861	2.2348	2.2348	2.2348	2.2348
C3	1.4291	1.5363		2.0566	2.2294	2.2294	1.0896	1.0896	2.8272	2.8272
C4	1.4291	1.5363	2.0566		2.2294	2.2294	2.8272	2.8272	1.0896	1.0896
H5	2.8996	1.0861	2.2294	2.2294		1.7740	2.4729	3.0445	3.0445	2.4729
H6	2.8996	1.0861	2.2294	2.2294	1.7740		3.0445	2.4729	2.4729	3.0445
H7	2.0927	2.2348	1.0896	2.8272	2.4729	3.0445		1.7778	3.7566	3.3093
H8	2.0927	2.2348	1.0896	2.8272	3.0445	2.4729	1.7778		3.3093	3.7566
H9	2.0927	2.2348	2.8272	1.0896	3.0445	2.4729	3.7566	3.3093		1.7778
H10	2.0927	2.2348	2.8272	1.0896	2.4729	3.0445	3.3093	3.7566	1.7778

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.967		O1	C3	H7	111.667
O1	C3	H8	111.667		O1	C4	C2	91.967
O1	C4	H9	111.667		O1	C4	H10	111.667
C2	C3	H7	115.609		C2	C3	H8	115.609
C2	C4	H9	115.609		C2	C4	H10	115.609
C3	O1	C4	92.031		C3	C2	C4	84.034
C3	C2	H5	115.387		C3	C2	H6	115.387
C4	C2	H5	115.387		C4	C2	H6	115.387
H5	C2	H6	109.512		H7	C3	H8	109.330
H9	C4	H10	109.330

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CISD/6-311G*

	hartrees
Energy at 0K	-192.499260
Energy at 298.15K	-192.506599
HF Energy	-191.949201
Nuclear repulsion energy	128.946971

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 CISD/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'	3238	2997	53.01
2	A'	3185	2947	74.34
3	A'	3180	2943	25.51
4	A'	3144	2909	4.96
5	A'	1628	1507	0.03
6	A'	1572	1454	5.19
7	A'	1464	1355	4.66
8	A'	1262	1168	0.14
9	A'	1216	1125	4.96
10	A'	1115	1032	14.13
11	A'	1001	926	30.86
12	A'	861	797	4.13
13	A'	797	738	0.09
14	A'	64	59	3.71
15	A"	3187	2949	0.00
16	A"	3135	2901	151.52
17	A"	1599	1480	1.54
18	A"	1385	1281	0.06
19	A"	1331	1231	13.08
20	A"	1295	1199	0.00
21	A"	1227	1136	0.00
22	A"	1128	1044	107.20
23	A"	994	920	2.42
24	A"	876	811	0.00

Unscaled Zero Point Vibrational Energy (zpe) 19942.6 cm^-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 18452.9 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 CISD/6-311G*

A	B	C
0.40932	0.39703	0.22749

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

Geometric Data calculated at CISD/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	-1.060	0.000
C2	-0.000	1.074	0.000
C3	-0.000	-0.068	1.028
C4	-0.000	-0.068	-1.028
H5	0.887	1.701	0.000
H6	-0.887	1.700	0.000
H7	0.889	-0.137	1.655
H8	-0.889	-0.137	1.655
H9	0.889	-0.137	-1.655
H10	-0.889	-0.137	-1.655

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1339	1.4291	1.4291	2.8997	2.8996	2.0927	2.0927	2.0927	2.0927
C2	2.1339		1.5363	1.5363	1.0861	1.0861	2.2348	2.2348	2.2348	2.2348
C3	1.4291	1.5363		2.0566	2.2295	2.2294	1.0896	1.0896	2.8272	2.8271
C4	1.4291	1.5363	2.0566		2.2295	2.2294	2.8272	2.8271	1.0896	1.0896
H5	2.8997	1.0861	2.2295	2.2295		1.7740	2.4729	3.0445	2.4729	3.0445
H6	2.8996	1.0861	2.2294	2.2294	1.7740		3.0445	2.4728	3.0445	2.4728
H7	2.0927	2.2348	1.0896	2.8272	2.4729	3.0445		1.7778	3.3093	3.7565
H8	2.0927	2.2348	1.0896	2.8271	3.0445	2.4728	1.7778		3.7565	3.3091
H9	2.0927	2.2348	2.8272	1.0896	2.4729	3.0445	3.3093	3.7565		1.7778
H10	2.0927	2.2348	2.8271	1.0896	3.0445	2.4728	3.7565	3.3091	1.7778

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.969		O1	C3	H7	111.667
O1	C3	H8	111.667		O1	C4	C2	91.969
O1	C4	H9	111.667		O1	C4	H10	111.667
C2	C3	H7	115.609		C2	C3	H8	115.606
C2	C4	H9	115.609		C2	C4	H10	115.606
C3	O1	C4	92.029		C3	C2	C4	84.033
C3	C2	H5	115.391		C3	C2	H6	115.385
C4	C2	H5	115.391		C4	C2	H6	115.385
H5	C2	H6	109.509		H7	C3	H8	109.331
H9	C4	H10	109.331

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability