All results from a given calculation for C₃H₆O (Oxetane)

Energy calculated at MP2=FULL/6-31G

	hartrees
Energy at 0K	-192.213574
Energy at 298.15K
HF Energy	-191.812387
Nuclear repulsion energy	124.832880

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=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	3112	2957	11.42
2	A1	3099	2944	14.94
3	A1	1604	1524	0.25
4	A1	1562	1484	2.24
5	A1	1379	1310	0.11
6	A1	1017	966	0.11
7	A1	834	793	8.49
8	A1	761	723	10.89
9	A2	3160	3003	0.00
10	A2	1279	1216	0.00
11	A2	1128	1072	0.00
12	A2	884	840	0.00
13	B1	3181	3022	81.51
14	B1	3151	2994	17.18
15	B1	1228	1167	2.48
16	B1	1109	1053	0.76
17	B1	801	761	0.58
18	B1	84i	80i	5.58
19	B2	3096	2941	95.76
20	B2	1581	1502	1.16
21	B2	1323	1257	13.60
22	B2	1318	1252	0.05
23	B2	978	930	6.09
24	B2	904	859	51.48

Unscaled Zero Point Vibrational Energy (zpe) 19201.5 cm^-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 18243.3 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=FULL/6-31G

A	B	C
0.38005	0.37563	0.21196

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

Geometric Data calculated at MP2=FULL/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		2.2022	1.5232	1.5232	2.9764	2.9764	2.1711	2.1711	2.1711	2.1711
C2	2.2022		1.5576	1.5576	1.0958	1.0958	2.2642	2.2642	2.2642	2.2642
C3	1.5232	1.5576		2.1542	2.2498	2.2498	1.0955	1.0955	2.9202	2.9202
C4	1.5232	1.5576	2.1542		2.2498	2.2498	2.9202	2.9202	1.0955	1.0955
H5	2.9764	1.0958	2.2498	2.2498		1.7824	2.5001	3.0743	3.0743	2.5001
H6	2.9764	1.0958	2.2498	2.2498	1.7824		3.0743	2.5001	2.5001	3.0743
H7	2.1711	2.2642	1.0955	2.9202	2.5001	3.0743		1.7959	3.8465	3.4015
H8	2.1711	2.2642	1.0955	2.9202	3.0743	2.5001	1.7959		3.4015	3.8465
H9	2.1711	2.2642	2.9202	1.0955	3.0743	2.5001	3.8465	3.4015		1.7959
H10	2.1711	2.2642	2.9202	1.0955	2.5001	3.0743	3.4015	3.8465	1.7959

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.249		O1	C3	H7	110.953
O1	C3	H8	110.953		O1	C4	C2	91.249
O1	C4	H9	110.953		O1	C4	H10	110.953
C2	C3	H7	116.076		C2	C3	H8	116.076
C2	C4	H9	116.076		C2	C4	H10	116.076
C3	O1	C4	90.005		C3	C2	C4	87.497
C3	C2	H5	114.854		C3	C2	H6	114.854
C4	C2	H5	114.854		C4	C2	H6	114.854
H5	C2	H6	108.840		H7	C3	H8	110.108
H9	C4	H10	110.108

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/6-31G

	hartrees
Energy at 0K	-192.213735
Energy at 298.15K	-192.220997
HF Energy	-191.811629
Nuclear repulsion energy	124.999986

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=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'	3183	3024	78.33
2	A'	3157	3000	6.92
3	A'	3110	2955	18.18
4	A'	3095	2941	23.87
5	A'	1602	1522	0.45
6	A'	1562	1484	2.18
7	A'	1376	1308	0.12
8	A'	1237	1175	2.55
9	A'	1122	1066	1.06
10	A'	1017	966	0.52
11	A'	883	839	0.64
12	A'	797	757	17.75
13	A'	716	680	3.56
14	A'	118	112	6.44
15	A"	3166	3008	10.04
16	A"	3091	2937	79.24
17	A"	1579	1500	0.96
18	A"	1332	1266	4.88
19	A"	1322	1256	7.63
20	A"	1265	1201	0.29
21	A"	1122	1066	0.37
22	A"	973	925	2.27
23	A"	913	867	32.44
24	A"	866	822	17.87

Unscaled Zero Point Vibrational Energy (zpe) 19301.1 cm^-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 18338.0 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 MP2=FULL/6-31G

A	B	C
0.38042	0.37571	0.21424

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

Geometric Data calculated at MP2=FULL/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.237	-1.093	0.000
C2	-0.066	1.078	0.000
C3	-0.066	-0.051	1.071
C4	-0.066	-0.051	-1.071
H5	0.859	1.667	0.000
H6	-0.925	1.758	0.000
H7	0.717	-0.032	1.836
H8	-1.043	-0.240	1.532
H9	0.717	-0.032	-1.836
H10	-1.043	-0.240	-1.532

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1914	1.5247	1.5247	2.8285	3.0782	2.1737	2.1708	2.1737	2.1708
C2	2.1914		1.5561	1.5561	1.0958	1.0958	2.2834	2.2445	2.2834	2.2445
C3	1.5247	1.5561		2.1426	2.2252	2.2710	1.0942	1.0970	3.0105	2.7868
C4	1.5247	1.5561	2.1426		2.2252	2.2710	3.0105	2.7868	1.0942	1.0970
H5	2.8285	1.0958	2.2252	2.2252		1.7856	2.5051	3.0980	2.5051	3.0980
H6	3.0782	1.0958	2.2710	2.2710	1.7856		3.0446	2.5201	3.0446	2.5201
H7	2.1737	2.2834	1.0942	3.0105	2.5051	3.0446		1.7985	3.6713	3.8053
H8	2.1708	2.2445	1.0970	2.7868	3.0980	2.5201	1.7985		3.8053	3.0632
H9	2.1737	2.2834	3.0105	1.0942	2.5051	3.0446	3.6713	3.8053		1.7985
H10	2.1708	2.2445	2.7868	1.0970	3.0980	2.5201	3.8053	3.0632	1.7985

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	90.680		O1	C3	H7	111.130
O1	C3	H8	110.731		O1	C4	C2	90.680
O1	C4	H9	111.130		O1	C4	H10	110.731
C2	C3	H7	117.941		C2	C3	H8	114.445
C2	C4	H9	117.941		C2	C4	H10	114.445
C3	O1	C4	89.275		C3	C2	C4	87.017
C3	C2	H5	112.940		C3	C2	H6	116.755
C4	C2	H5	112.940		C4	C2	H6	116.755
H5	C2	H6	109.126		H7	C3	H8	110.326
H9	C4	H10	110.326

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability