CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁
1	2	no	CS	¹A^'

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at B1B95/6-31G**

	hartrees
Energy at 0K	-193.013488
Energy at 298.15K	-193.020644
HF Energy	-193.013488
Nuclear repulsion energy	128.832827

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 B1B95/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3130	2989	24.05
2	A₁	3068	2930	2.17
3	A₁	1580	1509	0.02
4	A₁	1519	1450	2.30
5	A₁	1409	1346	4.95
6	A₁	1089	1040	8.86
7	A₁	973	929	27.10
8	A₁	814	777	3.36
9	A₂	3106	2965	0.00
10	A₂	1250	1194	0.00
11	A₂	1183	1130	0.00
12	A₂	848	810	0.00
13	B₁	3188	3044	29.54
14	B₁	3105	2965	92.46
15	B₁	1211	1157	0.86
16	B₁	1165	1112	2.12
17	B₁	775	740	0.30
18	B₁	10	10	2.66
19	B₂	3057	2919	158.72
20	B₂	1548	1478	4.79
21	B₂	1330	1270	0.17
22	B₂	1279	1221	9.95
23	B₂	1099	1049	107.93
24	B₂	978	934	3.78

Unscaled Zero Point Vibrational Energy (zpe) 19358.4 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 18483.4 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 B1B95/6-31G**

A	B	C
0.40925	0.39636	0.22735

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

Geometric Data calculated at B1B95/6-31G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.064
C2	0.000	0.000	-1.071
C3	0.000	1.026	0.066
C4	0.000	-1.026	0.066
H5	0.889	0.000	-1.702
H6	-0.889	0.000	-1.702
H7	0.890	1.661	0.133
H8	-0.890	1.661	0.133
H9	-0.890	-1.661	0.133
H10	0.890	-1.661	0.133

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1350	1.4316	1.4316	2.9051	2.9051	2.1021	2.1021	2.1021	2.1021
C2	2.1350		1.5316	1.5316	1.0899	1.0899	2.2362	2.2362	2.2362	2.2362
C3	1.4316	1.5316		2.0527	2.2289	2.2289	1.0954	1.0954	2.8318	2.8318
C4	1.4316	1.5316	2.0527		2.2289	2.2289	2.8318	2.8318	1.0954	1.0954
H5	2.9051	1.0899	2.2289	2.2289		1.7775	2.4748	3.0478	3.0478	2.4748
H6	2.9051	1.0899	2.2289	2.2289	1.7775		3.0478	2.4748	2.4748	3.0478
H7	2.1021	2.2362	1.0954	2.8318	2.4748	3.0478		1.7805	3.7692	3.3221
H8	2.1021	2.2362	1.0954	2.8318	3.0478	2.4748	1.7805		3.3221	3.7692
H9	2.1021	2.2362	2.8318	1.0954	3.0478	2.4748	3.7692	3.3221		1.7805
H10	2.1021	2.2362	2.8318	1.0954	2.4748	3.0478	3.3221	3.7692	1.7805

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	92.125	O1	C3	H7	111.896
O1	C3	H8	111.896	O1	C4	C2	92.125
O1	C4	H9	111.896	O1	C4	H10	111.896
C2	C3	H7	115.692	C2	C3	H8	115.692
C2	C4	H9	115.692	C2	C4	H10	115.692
C3	O1	C4	91.600	C3	C2	C4	84.150
C3	C2	H5	115.444	C3	C2	H6	115.444
C4	C2	H5	115.444	C4	C2	H6	115.444
H5	C2	H6	109.266	H7	C3	H8	108.725
H9	C4	H10	108.725

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G** Charges (e)

Number	Element	Mulliken
1	O	-0.505
2	C	-0.411
3	C	-0.027
4	C	-0.027
5	H	0.176
6	H	0.176
7	H	0.154
8	H	0.154
9	H	0.154
10	H	0.154

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-1.980	1.980
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.874	0.000	0.000
y	0.000	-22.628	0.000
z	0.000	0.000	-27.292

Traceless
	x	y	z
x	1.086	0.000	0.000
y	0.000	2.955	0.000
z	0.000	0.000	-4.041

Polar
3z²-r²	-8.082
x²-y²	-1.246
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	4.618	0.000	0.000
y	0.000	5.518	0.000
z	0.000	0.000	4.416

<r²> (average value of r²) Å²

<r²>	65.644
(<r²>)^1/2	8.102

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B1B95/6-31G**

	hartrees
Energy at 0K	-193.013488
Energy at 298.15K	-193.020646
HF Energy	-193.013488
Nuclear repulsion energy	128.831207

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 B1B95/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	3044	29.59
2	A'	3130	2989	24.05
3	A'	3105	2965	92.33
4	A'	3068	2930	2.22
5	A'	1580	1509	0.02
6	A'	1519	1450	2.29
7	A'	1409	1346	4.95
8	A'	1211	1157	0.86
9	A'	1165	1112	2.12
10	A'	1089	1039	8.86
11	A'	973	929	27.09
12	A'	814	777	3.36
13	A'	775	740	0.31
14	A'	11	11	2.66
15	A"	3106	2965	0.03
16	A"	3057	2919	158.64
17	A"	1548	1478	4.78
18	A"	1330	1270	0.16
19	A"	1279	1221	9.93
20	A"	1250	1194	0.00
21	A"	1183	1130	0.00
22	A"	1099	1049	107.93
23	A"	978	934	3.77
24	A"	848	810	0.00

Unscaled Zero Point Vibrational Energy (zpe) 19358.6 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 18483.6 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 B1B95/6-31G**

A	B	C
0.40925	0.39634	0.22734

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

Geometric Data calculated at B1B95/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.005	-1.064	0.000
C2	-0.001	1.071	0.000
C3	-0.001	-0.066	1.026
C4	-0.001	-0.066	-1.026
H5	0.888	1.701	0.000
H6	-0.889	1.703	0.000
H7	0.886	-0.130	1.665
H8	-0.894	-0.135	1.657
H9	0.886	-0.130	-1.665
H10	-0.894	-0.135	-1.657

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1350	1.4317	1.4317	2.9020	2.9084	2.1021	2.1021	2.1021	2.1021
C2	2.1350		1.5317	1.5317	1.0899	1.0899	2.2368	2.2357	2.2368	2.2357
C3	1.4317	1.5317		2.0527	2.2282	2.2297	1.0953	1.0954	2.8345	2.8291
C4	1.4317	1.5317	2.0527		2.2282	2.2297	2.8345	2.8291	1.0953	1.0954
H5	2.9020	1.0899	2.2282	2.2282		1.7775	2.4747	3.0485	2.4747	3.0485
H6	2.9084	1.0899	2.2297	2.2297	1.7775		3.0474	2.4751	3.0474	2.4751
H7	2.1021	2.2368	1.0953	2.8345	2.4747	3.0474		1.7805	3.3296	3.7691
H8	2.1021	2.2357	1.0954	2.8291	3.0485	2.4751	1.7805		3.7691	3.3145
H9	2.1021	2.2368	2.8345	1.0953	2.4747	3.0474	3.3296	3.7691		1.7805
H10	2.1021	2.2357	2.8291	1.0954	3.0485	2.4751	3.7691	3.3145	1.7805

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	92.126	O1	C3	H7	111.889
O1	C3	H8	111.889	O1	C4	C2	92.126
O1	C4	H9	111.889	O1	C4	H10	111.889
C2	C3	H7	115.746	C2	C3	H8	115.645
C2	C4	H9	115.746	C2	C4	H10	115.645
C3	O1	C4	91.599	C3	C2	C4	84.149
C3	C2	H5	115.383	C3	C2	H6	115.509
C4	C2	H5	115.383	C4	C2	H6	115.509
H5	C2	H6	109.261	H7	C3	H8	108.730
H9	C4	H10	108.730

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G** Charges (e)

Number	Element	Mulliken
1	O	-0.505
2	C	-0.411
3	C	-0.027
4	C	-0.027
5	H	0.176
6	H	0.176
7	H	0.155
8	H	0.154
9	H	0.155
10	H	0.154

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.010	1.980	0.000	1.980
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.874	0.016	0.000
y	0.016	-27.292	0.000
z	0.000	0.000	-22.628

Traceless
	x	y	z
x	1.086	0.016	0.000
y	0.016	-4.041	0.000
z	0.000	0.000	2.955

Polar
3z²-r²	5.910
x²-y²	3.418
xy	0.016
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	4.618	0.000	0.000
y	0.000	4.416	0.000
z	0.000	0.000	5.518

<r²> (average value of r²) Å²

<r²>	65.645
(<r²>)^1/2	8.102

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: B1B95/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C3H6O (Oxetane)

using model chemistry: B1B95/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)