All results from a given calculation for C₃H₆O (Oxetane)

Energy calculated at MP2/6-31G

	hartrees
Energy at 0K	-192.208523
Energy at 298.15K
HF Energy	-191.812327
Nuclear repulsion energy	124.812533

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 MP2/6-31G

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	3112	2977	11.43
2	A1	3099	2965	15.04
3	A1	1604	1534	0.25
4	A1	1562	1495	2.21
5	A1	1378	1319	0.11
6	A1	1016	973	0.11
7	A1	834	798	8.49
8	A1	760	727	10.91
9	A2	3160	3023	0.00
10	A2	1279	1224	0.00
11	A2	1128	1079	0.00
12	A2	884	846	0.00
13	B1	3181	3043	81.97
14	B1	3151	3015	17.03
15	B1	1228	1175	2.49
16	B1	1108	1060	0.75
17	B1	801	766	0.58
18	B1	84i	81i	5.58
19	B2	3095	2962	96.00
20	B2	1581	1513	1.17
21	B2	1322	1265	13.59
22	B2	1317	1260	0.02
23	B2	978	936	6.02
24	B2	903	864	51.58

Unscaled Zero Point Vibrational Energy (zpe) 19199.1 cm^-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 18369.7 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 MP2/6-31G

A	B	C
0.37993	0.37550	0.21189

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

Geometric Data calculated at MP2/6-31G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.120
C2	0.000	0.000	-1.082
C3	0.000	1.077	0.043
C4	0.000	-1.077	0.043
H5	0.891	0.000	-1.720
H6	-0.891	0.000	-1.720
H7	0.898	1.701	0.113
H8	-0.898	1.701	0.113
H9	-0.898	-1.701	0.113
H10	0.898	-1.701	0.113

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.2026	1.5235	1.5235	2.9768	2.9768	2.1714	2.1714	2.1714	2.1714
C2	2.2026		1.5579	1.5579	1.0959	1.0959	2.2645	2.2645	2.2645	2.2645
C3	1.5235	1.5579		2.1546	2.2502	2.2502	1.0956	1.0956	2.9206	2.9206
C4	1.5235	1.5579	2.1546		2.2502	2.2502	2.9206	2.9206	1.0956	1.0956
H5	2.9768	1.0959	2.2502	2.2502		1.7826	2.5004	3.0747	3.0747	2.5004
H6	2.9768	1.0959	2.2502	2.2502	1.7826		3.0747	2.5004	2.5004	3.0747
H7	2.1714	2.2645	1.0956	2.9206	2.5004	3.0747		1.7962	3.8470	3.4019
H8	2.1714	2.2645	1.0956	2.9206	3.0747	2.5004	1.7962		3.4019	3.8470
H9	2.1714	2.2645	2.9206	1.0956	3.0747	2.5004	3.8470	3.4019		1.7962
H10	2.1714	2.2645	2.9206	1.0956	2.5004	3.0747	3.4019	3.8470	1.7962

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.249		O1	C3	H7	110.951
O1	C3	H8	110.951		O1	C4	C2	91.249
O1	C4	H9	110.951		O1	C4	H10	110.951
C2	C3	H7	116.076		C2	C3	H8	116.076
C2	C4	H9	116.076		C2	C4	H10	116.076
C3	O1	C4	90.002		C3	C2	C4	87.499
C3	C2	H5	114.854		C3	C2	H6	114.854
C4	C2	H5	114.854		C4	C2	H6	114.854
H5	C2	H6	108.839		H7	C3	H8	110.112
H9	C4	H10	110.112

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/6-31G

	hartrees
Energy at 0K	-192.208684
Energy at 298.15K	-192.215945
HF Energy	-191.811574
Nuclear repulsion energy	124.979194

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 MP2/6-31G

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'	3182	3045	78.75
2	A'	3157	3020	6.84
3	A'	3110	2975	18.23
4	A'	3095	2961	23.90
5	A'	1602	1532	0.45
6	A'	1563	1495	2.16
7	A'	1376	1317	0.12
8	A'	1237	1183	2.56
9	A'	1121	1073	1.05
10	A'	1017	973	0.52
11	A'	883	845	0.64
12	A'	797	762	17.74
13	A'	716	685	3.58
14	A'	118	112	6.44
15	A"	3166	3029	10.03
16	A"	3090	2957	79.52
17	A"	1579	1511	0.98
18	A"	1332	1274	4.71
19	A"	1321	1264	7.76
20	A"	1265	1210	0.29
21	A"	1121	1073	0.37
22	A"	973	931	2.25
23	A"	913	873	32.27
24	A"	865	828	18.12

Unscaled Zero Point Vibrational Energy (zpe) 19298.6 cm^-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 18464.9 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 MP2/6-31G

A	B	C
0.38030	0.37558	0.21416

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

Geometric Data calculated at MP2/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.237	-1.093	0.000
C2	-0.065	1.078	0.000
C3	-0.065	-0.051	1.072
C4	-0.065	-0.051	-1.072
H5	0.859	1.667	0.000
H6	-0.925	1.758	0.000
H7	0.718	-0.032	1.836
H8	-1.043	-0.239	1.532
H9	0.718	-0.032	-1.836
H10	-1.043	-0.239	-1.532

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1919	1.5250	1.5250	2.8294	3.0785	2.1740	2.1711	2.1740	2.1711
C2	2.1919		1.5563	1.5563	1.0960	1.0959	2.2837	2.2448	2.2837	2.2448
C3	1.5250	1.5563		2.1430	2.2256	2.2712	1.0943	1.0971	3.0108	2.7876
C4	1.5250	1.5563	2.1430		2.2256	2.2712	3.0108	2.7876	1.0943	1.0971
H5	2.8294	1.0960	2.2256	2.2256		1.7858	2.5054	3.0984	2.5054	3.0984
H6	3.0785	1.0959	2.2712	2.2712	1.7858		3.0451	2.5203	3.0451	2.5203
H7	2.1740	2.2837	1.0943	3.0108	2.5054	3.0451		1.7987	3.6712	3.8060
H8	2.1711	2.2448	1.0971	2.7876	3.0984	2.5203	1.7987		3.8060	3.0645
H9	2.1740	2.2837	3.0108	1.0943	2.5054	3.0451	3.6712	3.8060		1.7987
H10	2.1711	2.2448	2.7876	1.0971	3.0984	2.5203	3.8060	3.0645	1.7987

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	90.683		O1	C3	H7	111.125
O1	C3	H8	110.731		O1	C4	C2	90.683
O1	C4	H9	111.125		O1	C4	H10	110.731
C2	C3	H7	117.934		C2	C3	H8	114.452
C2	C4	H9	117.934		C2	C4	H10	114.452
C3	O1	C4	89.275		C3	C2	C4	87.021
C3	C2	H5	112.947		C3	C2	H6	116.748
C4	C2	H5	112.947		C4	C2	H6	116.748
H5	C2	H6	109.123		H7	C3	H8	110.329
H9	C4	H10	110.329

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability