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 HF/6-31+G**

	hartrees
Energy at 0K	-191.923474
Energy at 298.15K	-191.930904
HF Energy	-191.923474
Nuclear repulsion energy	129.356287

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 HF/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3235	2925	29.97
2	A₁	3208	2901	8.00
3	A₁	1680	1519	0.08
4	A₁	1621	1466	3.34
5	A₁	1518	1372	10.03
6	A₁	1138	1029	23.41
7	A₁	1023	925	36.13
8	A₁	896	810	5.33
9	A₂	3248	2937	0.00
10	A₂	1337	1209	0.00
11	A₂	1263	1142	0.00
12	A₂	900	813	0.00
13	B₁	3287	2972	77.26
14	B₁	3244	2933	59.96
15	B₁	1312	1186	0.06
16	B₁	1263	1142	6.85
17	B₁	825	746	0.03
18	B₁	81	73	6.21
19	B₂	3201	2894	173.45
20	B₂	1651	1493	3.46
21	B₂	1439	1301	0.07
22	B₂	1392	1258	8.89
23	B₂	1164	1052	136.22
24	B₂	1005	909	1.54

Unscaled Zero Point Vibrational Energy (zpe) 20463.5 cm^-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 18503.1 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 HF/6-31+G**

A	B	C
0.40955	0.40146	0.22872

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

Geometric Data calculated at HF/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.050
C2	0.000	0.000	-1.071
C3	0.000	1.029	0.070
C4	0.000	-1.029	0.070
H5	0.883	0.000	-1.697
H6	-0.883	0.000	-1.697
H7	0.884	1.653	0.145
H8	-0.884	1.653	0.145
H9	-0.884	-1.653	0.145
H10	0.884	-1.653	0.145

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1208	1.4207	1.4207	2.8854	2.8854	2.0814	2.0814	2.0814	2.0814
C2	2.1208		1.5370	1.5370	1.0826	1.0826	2.2343	2.2343	2.2343	2.2343
C3	1.4207	1.5370		2.0586	2.2280	2.2280	1.0845	1.0845	2.8250	2.8250
C4	1.4207	1.5370	2.0586		2.2280	2.2280	2.8250	2.8250	1.0845	1.0845
H5	2.8854	1.0826	2.2280	2.2280		1.7662	2.4748	3.0411	3.0411	2.4748
H6	2.8854	1.0826	2.2280	2.2280	1.7662		3.0411	2.4748	2.4748	3.0411
H7	2.0814	2.2343	1.0845	2.8250	2.4748	3.0411		1.7685	3.7488	3.3055
H8	2.0814	2.2343	1.0845	2.8250	3.0411	2.4748	1.7685		3.3055	3.7488
H9	2.0814	2.2343	2.8250	1.0845	3.0411	2.4748	3.7488	3.3055		1.7685
H10	2.0814	2.2343	2.8250	1.0845	2.4748	3.0411	3.3055	3.7488	1.7685

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.534	O1	C3	H7	111.667
O1	C3	H8	111.667	O1	C4	C2	91.534
O1	C4	H9	111.667	O1	C4	H10	111.667
C2	C3	H7	115.843	C2	C3	H8	115.843
C2	C4	H9	115.843	C2	C4	H10	115.843
C3	O1	C4	92.853	C3	C2	C4	84.080
C3	C2	H5	115.440	C3	C2	H6	115.440
C4	C2	H5	115.440	C4	C2	H6	115.440
H5	C2	H6	109.325	H7	C3	H8	109.245
H9	C4	H10	109.245

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	O	-0.533
2	C	-0.210
3	C	0.000
4	C	0.000
5	H	0.140
6	H	0.140
7	H	0.115
8	H	0.115
9	H	0.115
10	H	0.115

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	-2.327	2.327
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.315	0.000	0.000
y	0.000	-22.753	0.000
z	0.000	0.000	-28.561

Traceless
	x	y	z
x	1.342	0.000	0.000
y	0.000	3.685	0.000
z	0.000	0.000	-5.027

Polar
3z²-r²	-10.055
x²-y²	-1.562
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	4.728	0.000	0.000
y	0.000	5.597	0.000
z	0.000	0.000	4.823

<r²> (average value of r²) Å²

<r²>	65.675
(<r²>)^1/2	8.104

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HF/6-31+G**

	hartrees
Energy at 0K	-191.923474
Energy at 298.15K	-191.930904
HF Energy	-191.923474
Nuclear repulsion energy	129.355534

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 HF/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3287	2972	77.30
2	A'	3244	2933	59.89
3	A'	3235	2925	29.95
4	A'	3208	2901	8.02
5	A'	1680	1519	0.08
6	A'	1621	1466	3.34
7	A'	1518	1372	10.03
8	A'	1312	1186	0.06
9	A'	1263	1142	6.85
10	A'	1138	1029	23.39
11	A'	1023	925	36.16
12	A'	896	810	5.34
13	A'	825	746	0.03
14	A'	81	73	6.21
15	A"	3248	2937	0.00
16	A"	3201	2894	173.43
17	A"	1651	1493	3.46
18	A"	1439	1301	0.07
19	A"	1392	1258	8.89
20	A"	1337	1209	0.00
21	A"	1263	1142	0.00
22	A"	1164	1052	136.20
23	A"	1005	909	1.55
24	A"	900	813	0.00

Rotational Constants (cm^-1) from geometry optimized at HF/6-31+G**

A	B	C
0.40955	0.40144	0.22872

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

Geometric Data calculated at HF/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	-1.050	0.000
C2	-0.000	1.071	0.000
C3	-0.000	-0.070	1.029
C4	-0.000	-0.070	-1.029
H5	0.883	1.697	0.000
H6	-0.883	1.697	0.000
H7	0.884	-0.145	1.653
H8	-0.884	-0.145	1.653
H9	0.884	-0.145	-1.653
H10	-0.884	-0.145	-1.653

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1208	1.4207	1.4207	2.8854	2.8855	2.0814	2.0814	2.0814	2.0814
C2	2.1208		1.5370	1.5370	1.0826	1.0826	2.2342	2.2342	2.2342	2.2342
C3	1.4207	1.5370		2.0585	2.2280	2.2280	1.0845	1.0845	2.8250	2.8249
C4	1.4207	1.5370	2.0585		2.2280	2.2280	2.8250	2.8249	1.0845	1.0845
H5	2.8854	1.0826	2.2280	2.2280		1.7662	2.4748	3.0411	2.4748	3.0411
H6	2.8855	1.0826	2.2280	2.2280	1.7662		3.0411	2.4748	3.0411	2.4748
H7	2.0814	2.2342	1.0845	2.8250	2.4748	3.0411		1.7685	3.3056	3.7488
H8	2.0814	2.2342	1.0845	2.8249	3.0411	2.4748	1.7685		3.7488	3.3052
H9	2.0814	2.2342	2.8250	1.0845	2.4748	3.0411	3.3056	3.7488		1.7685
H10	2.0814	2.2342	2.8249	1.0845	3.0411	2.4748	3.7488	3.3052	1.7685

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.536	O1	C3	H7	111.666
O1	C3	H8	111.666	O1	C4	C2	91.536
O1	C4	H9	111.666	O1	C4	H10	111.666
C2	C3	H7	115.843	C2	C3	H8	115.842
C2	C4	H9	115.843	C2	C4	H10	115.842
C3	O1	C4	92.849	C3	C2	C4	84.080
C3	C2	H5	115.438	C3	C2	H6	115.440
C4	C2	H5	115.438	C4	C2	H6	115.440
H5	C2	H6	109.328	H7	C3	H8	109.247
H9	C4	H10	109.247

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.533
2	C	-0.210
3	C	0.000
4	C	0.000
5	H	0.140
6	H	0.140
7	H	0.115
8	H	0.115
9	H	0.115
10	H	0.115

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

	x	y	z	Total
	-0.000	2.327	0.000	2.327
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.315	0.001	0.000
y	0.001	-28.562	0.000
z	0.000	0.000	-22.753

Traceless
	x	y	z
x	1.343	0.001	0.000
y	0.001	-5.028	0.000
z	0.000	0.000	3.685

Polar
3z²-r²	7.371
x²-y²	4.247
xy	0.001
xz	0.000
yz	0.000

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

	x	y	z
x	4.728	0.000	0.000
y	0.000	4.823	0.000
z	0.000	0.000	5.597

<r²> (average value of r²) Å²

<r²>	65.675
(<r²>)^1/2	8.104

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: HF/6-31+G**

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: HF/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)