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 B3PW91/6-31G*

	hartrees
Energy at 0K	-193.035201
Energy at 298.15K	-193.042416
HF Energy	-193.035201
Nuclear repulsion energy	128.316114

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3107	2972	25.84
2	A₁	3047	2915	2.29
3	A₁	1574	1506	0.01
4	A₁	1515	1449	2.22
5	A₁	1400	1340	4.14
6	A₁	1073	1027	7.31
7	A₁	956	914	27.79
8	A₁	814	779	3.44
9	A₂	3082	2949	0.00
10	A₂	1246	1192	0.00
11	A₂	1176	1125	0.00
12	A₂	848	811	0.00
13	B₁	3163	3026	32.44
14	B₁	3082	2948	95.97
15	B₁	1206	1154	1.13
16	B₁	1159	1109	1.60
17	B₁	775	741	0.37
18	B₁	54	52	2.62
19	B₂	3035	2904	165.40
20	B₂	1542	1475	4.85
21	B₂	1323	1266	0.36
22	B₂	1274	1219	10.19
23	B₂	1076	1029	105.61
24	B₂	967	925	4.29

Unscaled Zero Point Vibrational Energy (zpe) 19246.4 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 18413.0 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 B3PW91/6-31G*

A	B	C
0.40587	0.39326	0.22544

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.069
C2	0.000	0.000	-1.075
C3	0.000	1.031	0.065
C4	0.000	-1.031	0.065
H5	0.891	0.000	-1.708
H6	-0.891	0.000	-1.708
H7	0.893	1.667	0.133
H8	-0.893	1.667	0.133
H9	-0.893	-1.667	0.133
H10	0.893	-1.667	0.133

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1439	1.4388	1.4388	2.9162	2.9162	2.1103	2.1103	2.1103	2.1103
C2	2.1439		1.5374	1.5374	1.0929	1.0929	2.2440	2.2440	2.2440	2.2440
C3	1.4388	1.5374		2.0621	2.2364	2.2364	1.0983	1.0983	2.8431	2.8431
C4	1.4388	1.5374	2.0621		2.2364	2.2364	2.8431	2.8431	1.0983	1.0983
H5	2.9162	1.0929	2.2364	2.2364		1.7820	2.4836	3.0577	3.0577	2.4836
H6	2.9162	1.0929	2.2364	2.2364	1.7820		3.0577	2.4836	2.4836	3.0577
H7	2.1103	2.2440	1.0983	2.8431	2.4836	3.0577		1.7852	3.7826	3.3348
H8	2.1103	2.2440	1.0983	2.8431	3.0577	2.4836	1.7852		3.3348	3.7826
H9	2.1103	2.2440	2.8431	1.0983	3.0577	2.4836	3.7826	3.3348		1.7852
H10	2.1103	2.2440	2.8431	1.0983	2.4836	3.0577	3.3348	3.7826	1.7852

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	92.106	O1	C3	H7	111.866
O1	C3	H8	111.866	O1	C4	C2	92.106
O1	C4	H9	111.866	O1	C4	H10	111.866
C2	C3	H7	115.725	C2	C3	H8	115.725
C2	C4	H9	115.725	C2	C4	H10	115.725
C3	O1	C4	91.553	C3	C2	C4	84.234
C3	C2	H5	115.439	C3	C2	H6	115.439
C4	C2	H5	115.439	C4	C2	H6	115.439
H5	C2	H6	109.228	H7	C3	H8	108.728
H9	C4	H10	108.728

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.497
2	C	-0.420
3	C	-0.040
4	C	-0.040
5	H	0.180
6	H	0.180
7	H	0.159
8	H	0.159
9	H	0.159
10	H	0.159

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	-1.984	1.984
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.879	0.000	0.000
y	0.000	-22.620	0.000
z	0.000	0.000	-27.316

Traceless
	x	y	z
x	1.089	0.000	0.000
y	0.000	2.977	0.000
z	0.000	0.000	-4.067

Polar
3z²-r²	-8.133
x²-y²	-1.258
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	4.652	0.000	0.000
y	0.000	5.573	0.000
z	0.000	0.000	4.453

<r²> (average value of r²) Å²

<r²>	66.050
(<r²>)^1/2	8.127

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-193.035200
Energy at 298.15K	-193.042417
HF Energy	-193.035200
Nuclear repulsion energy	128.315879

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3026	32.50
2	A'	3107	2972	25.89
3	A'	3082	2948	95.96
4	A'	3047	2915	2.29
5	A'	1574	1506	0.01
6	A'	1515	1449	2.22
7	A'	1400	1340	4.14
8	A'	1206	1154	1.14
9	A'	1158	1108	1.60
10	A'	1073	1027	7.32
11	A'	956	914	27.78
12	A'	814	779	3.42
13	A'	775	741	0.37
14	A'	55	53	2.62
15	A"	3082	2949	0.00
16	A"	3035	2904	165.39
17	A"	1542	1475	4.87
18	A"	1323	1266	0.37
19	A"	1275	1219	10.17
20	A"	1246	1192	0.00
21	A"	1176	1125	0.00
22	A"	1076	1029	105.62
23	A"	967	925	4.29
24	A"	848	811	0.00

Unscaled Zero Point Vibrational Energy (zpe) 19246.6 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 18413.2 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 B3PW91/6-31G*

A	B	C
0.40574	0.39338	0.22544

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.001	-1.069	0.000
C2	0.000	1.075	0.000
C3	0.000	-0.065	1.031
C4	0.000	-0.065	-1.031
H5	0.891	1.709	0.000
H6	-0.891	1.707	0.000
H7	0.894	-0.133	1.667
H8	-0.892	-0.132	1.669
H9	0.894	-0.133	-1.667
H10	-0.892	-0.132	-1.669

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1435	1.4387	1.4387	2.9169	2.9148	2.1107	2.1105	2.1107	2.1105
C2	2.1435		1.5375	1.5375	1.0929	1.0928	2.2436	2.2442	2.2436	2.2442
C3	1.4387	1.5375		2.0625	2.2368	2.2360	1.0983	1.0983	2.8428	2.8442
C4	1.4387	1.5375	2.0625		2.2368	2.2360	2.8428	2.8442	1.0983	1.0983
H5	2.9169	1.0929	2.2368	2.2368		1.7818	2.4835	3.0576	2.4835	3.0576
H6	2.9148	1.0928	2.2360	2.2360	1.7818		3.0573	2.4832	3.0573	2.4832
H7	2.1107	2.2436	1.0983	2.8428	2.4835	3.0573		1.7852	3.3335	3.7831
H8	2.1105	2.2442	1.0983	2.8442	3.0576	2.4832	1.7852		3.7831	3.3372
H9	2.1107	2.2436	2.8428	1.0983	2.4835	3.0573	3.3335	3.7831		1.7852
H10	2.1105	2.2442	2.8442	1.0983	3.0576	2.4832	3.7831	3.3372	1.7852

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	92.083	O1	C3	H7	111.904
O1	C3	H8	111.886	O1	C4	C2	92.083
O1	C4	H9	111.904	O1	C4	H10	111.886
C2	C3	H7	115.686	C2	C3	H8	115.735
C2	C4	H9	115.686	C2	C4	H10	115.735
C3	O1	C4	91.581	C3	C2	C4	84.252
C3	C2	H5	115.472	C3	C2	H6	115.409
C4	C2	H5	115.472	C4	C2	H6	115.409
H5	C2	H6	109.212	H7	C3	H8	108.726
H9	C4	H10	108.726

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.496
2	C	-0.420
3	C	-0.040
4	C	-0.040
5	H	0.180
6	H	0.180
7	H	0.159
8	H	0.159
9	H	0.159
10	H	0.159

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

	x	y	z	Total
	0.002	1.984	0.000	1.984
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.880	-0.002	0.000
y	-0.002	-27.316	0.000
z	0.000	0.000	-22.618

Traceless
	x	y	z
x	1.087	-0.002	0.000
y	-0.002	-4.068	0.000
z	0.000	0.000	2.980

Polar
3z²-r²	5.960
x²-y²	3.437
xy	-0.002
xz	0.000
yz	0.000

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

	x	y	z
x	4.652	0.001	0.000
y	0.001	4.452	0.000
z	0.000	0.000	5.574

<r²> (average value of r²) Å²

<r²>	66.051
(<r²>)^1/2	8.127

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)