All results from a given calculation for C₃H₆O (Oxetane)

Energy calculated at B2PLYP=FULLultrafine/TZVP

	hartrees
Energy at 0K	-192.996185
Energy at 298.15K
HF Energy	-192.766458
Nuclear repulsion energy	128.126608

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=FULLultrafine/TZVP

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	3111	3111	26.33
2	A1	3066	3066	1.13
3	A1	1566	1566	0.00
4	A1	1515	1515	3.92
5	A1	1406	1406	2.18
6	A1	1050	1050	5.65
7	A1	926	926	33.89
8	A1	816	816	3.76
9	A2	3108	3108	0.00
10	A2	1251	1251	0.00
11	A2	1181	1181	0.00
12	A2	854	854	0.00
13	B1	3169	3169	36.23
14	B1	3106	3106	67.96
15	B1	1213	1213	0.79
16	B1	1168	1168	1.96
17	B1	783	783	0.05
18	B1	48	48	3.70
19	B2	3057	3057	149.36
20	B2	1537	1537	1.76
21	B2	1347	1347	1.31
22	B2	1289	1289	14.09
23	B2	1030	1030	94.56
24	B2	956	956	7.77

Unscaled Zero Point Vibrational Energy (zpe) 19276.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19276.0 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 B2PLYP=FULLultrafine/TZVP

A	B	C
0.40424	0.39214	0.22444

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

Geometric Data calculated at B2PLYP=FULLultrafine/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.075
C2	0.000	0.000	-1.075
C3	0.000	1.036	0.061
C4	0.000	-1.036	0.061
H5	0.888	0.000	-1.701
H6	-0.888	0.000	-1.701
H7	0.891	1.662	0.130
H8	-0.891	1.662	0.130
H9	-0.891	-1.662	0.130
H10	0.891	-1.662	0.130

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1499	1.4496	1.4496	2.9145	2.9145	2.1093	2.1093	2.1093	2.1093
C2	2.1499		1.5379	1.5379	1.0868	1.0868	2.2377	2.2377	2.2377	2.2377
C3	1.4496	1.5379		2.0727	2.2290	2.2290	1.0908	1.0908	2.8424	2.8424
C4	1.4496	1.5379	2.0727		2.2290	2.2290	2.8424	2.8424	1.0908	1.0908
H5	2.9145	1.0868	2.2290	2.2290		1.7769	2.4726	3.0462	3.0462	2.4726
H6	2.9145	1.0868	2.2290	2.2290	1.7769		3.0462	2.4726	2.4726	3.0462
H7	2.1093	2.2377	1.0908	2.8424	2.4726	3.0462		1.7817	3.7714	3.3240
H8	2.1093	2.2377	1.0908	2.8424	3.0462	2.4726	1.7817		3.3240	3.7714
H9	2.1093	2.2377	2.8424	1.0908	3.0462	2.4726	3.7714	3.3240		1.7817
H10	2.1093	2.2377	2.8424	1.0908	2.4726	3.0462	3.3240	3.7714	1.7817

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	92.000		O1	C3	H7	111.479
O1	C3	H8	111.479		O1	C4	C2	92.000
O1	C4	H9	111.479		O1	C4	H10	111.479
C2	C3	H7	115.654		C2	C3	H8	115.654
C2	C4	H9	115.654		C2	C4	H10	115.654
C3	O1	C4	91.269		C3	C2	C4	84.731
C3	C2	H5	115.183		C3	C2	H6	115.183
C4	C2	H5	115.183		C4	C2	H6	115.183
H5	C2	H6	109.674		H7	C3	H8	109.515
H9	C4	H10	109.515

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B2PLYP=FULLultrafine/TZVP

	hartrees
Energy at 0K	-192.996185
Energy at 298.15K
HF Energy	-192.766461
Nuclear repulsion energy	128.133647

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=FULLultrafine/TZVP

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'	3169	3169	36.57
2	A'	3110	3110	26.38
3	A'	3106	3106	67.69
4	A'	3066	3066	1.15
5	A'	1566	1566	0.00
6	A'	1516	1516	3.93
7	A'	1406	1406	2.18
8	A'	1213	1213	0.80
9	A'	1168	1168	1.95
10	A'	1050	1050	5.61
11	A'	926	926	33.93
12	A'	816	816	3.74
13	A'	783	783	0.05
14	A'	47	47	3.69
15	A"	3108	3108	0.00
16	A"	3057	3057	149.37
17	A"	1537	1537	1.76
18	A"	1347	1347	1.33
19	A"	1290	1290	14.06
20	A"	1252	1252	0.00
21	A"	1181	1181	0.00
22	A"	1030	1030	94.48
23	A"	956	956	7.87
24	A"	854	854	0.00

Unscaled Zero Point Vibrational Energy (zpe) 19276.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19276.6 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=FULLultrafine/TZVP

A	B	C
0.40423	0.39226	0.22447

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

Geometric Data calculated at B2PLYP=FULLultrafine/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.001	-1.075	0.000
C2	-0.000	1.075	0.000
C3	-0.000	-0.061	1.036
C4	-0.000	-0.061	-1.036
H5	0.888	1.701	0.000
H6	-0.889	1.701	0.000
H7	0.890	-0.129	1.663
H8	-0.892	-0.130	1.661
H9	0.890	-0.129	-1.663
H10	-0.892	-0.130	-1.661

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1495	1.4496	1.4496	2.9139	2.9149	2.1095	2.1095	2.1095	2.1095
C2	2.1495		1.5377	1.5377	1.0868	1.0868	2.2376	2.2372	2.2376	2.2372
C3	1.4496	1.5377		2.0727	2.2290	2.2290	1.0907	1.0908	2.8432	2.8418
C4	1.4496	1.5377	2.0727		2.2290	2.2290	2.8432	2.8418	1.0907	1.0908
H5	2.9139	1.0868	2.2290	2.2290		1.7765	2.4726	3.0461	2.4726	3.0461
H6	2.9149	1.0868	2.2290	2.2290	1.7765		3.0457	2.4721	3.0457	2.4721
H7	2.1095	2.2376	1.0907	2.8432	2.4726	3.0457		1.7816	3.3262	3.7715
H8	2.1095	2.2372	1.0908	2.8418	3.0461	2.4721	1.7816		3.7715	3.3221
H9	2.1095	2.2376	2.8432	1.0907	2.4726	3.0457	3.3262	3.7715		1.7816
H10	2.1095	2.2372	2.8418	1.0908	3.0461	2.4721	3.7715	3.3221	1.7816

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C3	C2	91.988		O1	C3	H7	111.501
O1	C3	H8	111.497		O1	C4	C2	91.988
O1	C4	H9	111.501		O1	C4	H10	111.497
C2	C3	H7	115.657		C2	C3	H8	115.628
C2	C4	H9	115.657		C2	C4	H10	115.628
C3	O1	C4	91.275		C3	C2	C4	84.749
C3	C2	H5	115.195		C3	C2	H6	115.192
C4	C2	H5	115.195		C4	C2	H6	115.192
H5	C2	H6	109.631		H7	C3	H8	109.513
H9	C4	H10	109.513

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability