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 B3LYP/6-311G*

	hartrees
Energy at 0K	-193.150733
Energy at 298.15K	-193.158009
HF Energy	-193.150733
Nuclear repulsion energy	127.991107

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 B3LYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3074	2970	35.18
2	A₁	3027	2925	3.27
3	A₁	1562	1510	0.01
4	A₁	1509	1458	3.90
5	A₁	1393	1346	2.72
6	A₁	1048	1013	7.13
7	A₁	927	895	31.47
8	A₁	820	793	4.52
9	A₂	3060	2957	0.00
10	A₂	1249	1207	0.00
11	A₂	1172	1133	0.00
12	A₂	851	822	0.00
13	B₁	3126	3020	53.43
14	B₁	3058	2954	94.66
15	B₁	1207	1166	0.58
16	B₁	1160	1121	2.59
17	B₁	773	747	0.14
18	B₁	90	87	2.63
19	B₂	3016	2915	180.66
20	B₂	1534	1482	2.07
21	B₂	1324	1279	0.75
22	B₂	1275	1232	11.12
23	B₂	1032	997	100.70
24	B₂	947	915	5.70

Unscaled Zero Point Vibrational Energy (zpe) 19115.0 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 18470.8 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 B3LYP/6-311G*

A	B	C
0.40266	0.39212	0.22402

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.072
C2	0.000	0.000	-1.076
C3	0.000	1.038	0.064
C4	0.000	-1.038	0.064
H5	0.889	0.000	-1.708
H6	-0.889	0.000	-1.708
H7	0.892	1.669	0.134
H8	-0.892	1.669	0.134
H9	-0.892	-1.669	0.134
H10	0.892	-1.669	0.134

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1482	1.4466	1.4466	2.9184	2.9184	2.1120	2.1120	2.1120	2.1120
C2	2.1482		1.5416	1.5416	1.0906	1.0906	2.2462	2.2462	2.2462	2.2462
C3	1.4466	1.5416		2.0751	2.2374	2.2374	1.0952	1.0952	2.8504	2.8504
C4	1.4466	1.5416	2.0751		2.2374	2.2374	2.8504	2.8504	1.0952	1.0952
H5	2.9184	1.0906	2.2374	2.2374		1.7786	2.4853	3.0579	3.0579	2.4853
H6	2.9184	1.0906	2.2374	2.2374	1.7786		3.0579	2.4853	2.4853	3.0579
H7	2.1120	2.2462	1.0952	2.8504	2.4853	3.0579		1.7847	3.7846	3.3373
H8	2.1120	2.2462	1.0952	2.8504	3.0579	2.4853	1.7847		3.3373	3.7846
H9	2.1120	2.2462	2.8504	1.0952	3.0579	2.4853	3.7846	3.3373		1.7847
H10	2.1120	2.2462	2.8504	1.0952	2.4853	3.0579	3.3373	3.7846	1.7847

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.872	O1	C3	H7	111.634
O1	C3	H8	111.634	O1	C4	C2	91.872
O1	C4	H9	111.634	O1	C4	H10	111.634
C2	C3	H7	115.798	C2	C3	H8	115.798
C2	C4	H9	115.798	C2	C4	H10	115.798
C3	O1	C4	91.653	C3	C2	C4	84.604
C3	C2	H5	115.352	C3	C2	H6	115.352
C4	C2	H5	115.352	C4	C2	H6	115.352
H5	C2	H6	109.248	H7	C3	H8	109.128
H9	C4	H10	109.128

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken
1	O	-0.349
2	C	-0.532
3	C	-0.155
4	C	-0.155
5	H	0.217
6	H	0.217
7	H	0.189
8	H	0.189
9	H	0.189
10	H	0.189

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	-1.993	1.993
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.255	0.000	0.000
y	0.000	-23.139	0.000
z	0.000	0.000	-28.046

Traceless
	x	y	z
x	1.338	0.000	0.000
y	0.000	3.011	0.000
z	0.000	0.000	-4.349

Polar
3z²-r²	-8.697
x²-y²	-1.115
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	4.829	0.000	0.000
y	0.000	5.881	0.000
z	0.000	0.000	4.806

<r²> (average value of r²) Å²

<r²>	66.625
(<r²>)^1/2	8.162

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYP/6-311G*

	hartrees
Energy at 0K	-193.150732
Energy at 298.15K	-193.158009
HF Energy	-193.150732
Nuclear repulsion energy	127.998239

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 B3LYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	3020	53.57
2	A'	3074	2970	35.16
3	A'	3057	2954	94.61
4	A'	3027	2925	3.27
5	A'	1562	1510	0.01
6	A'	1509	1458	3.90
7	A'	1393	1346	2.74
8	A'	1207	1166	0.58
9	A'	1160	1121	2.60
10	A'	1048	1013	7.20
11	A'	927	896	31.42
12	A'	820	793	4.52
13	A'	773	747	0.14
14	A'	89	86	2.63
15	A"	3060	2957	0.00
16	A"	3016	2914	180.82
17	A"	1534	1482	2.07
18	A"	1324	1279	0.73
19	A"	1275	1232	11.13
20	A"	1249	1207	0.00
21	A"	1172	1133	0.00
22	A"	1033	998	100.86
23	A"	947	915	5.62
24	A"	851	822	0.00

Unscaled Zero Point Vibrational Energy (zpe) 19115.2 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 18471.0 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 B3LYP/6-311G*

A	B	C
0.40280	0.39206	0.22405

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.000	-1.072	0.000
C2	0.000	1.077	0.000
C3	0.000	-0.064	1.037
C4	0.000	-0.064	-1.037
H5	0.889	1.709	0.000
H6	-0.889	1.708	0.000
H7	0.892	-0.135	1.668
H8	-0.892	-0.133	1.669
H9	0.892	-0.135	-1.668
H10	-0.892	-0.133	-1.669

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1484	1.4464	1.4464	2.9191	2.9183	2.1115	2.1119	2.1115	2.1119
C2	2.1484		1.5416	1.5416	1.0907	1.0907	2.2466	2.2459	2.2466	2.2459
C3	1.4464	1.5416		2.0747	2.2377	2.2374	1.0952	1.0952	2.8500	2.8500
C4	1.4464	1.5416	2.0747		2.2377	2.2374	2.8500	2.8500	1.0952	1.0952
H5	2.9191	1.0907	2.2377	2.2377		1.7784	2.4863	3.0576	2.4863	3.0576
H6	2.9183	1.0907	2.2374	2.2374	1.7784		3.0584	2.4847	3.0584	2.4847
H7	2.1115	2.2466	1.0952	2.8500	2.4863	3.0584		1.7847	3.3368	3.7842
H8	2.1119	2.2459	1.0952	2.8500	3.0576	2.4847	1.7847		3.7842	3.3370
H9	2.1115	2.2466	2.8500	1.0952	2.4863	3.0584	3.3368	3.7842		1.7847
H10	2.1119	2.2459	2.8500	1.0952	3.0576	2.4847	3.7842	3.3370	1.7847

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.887	O1	C3	H7	111.610
O1	C3	H8	111.644	O1	C4	C2	91.887
O1	C4	H9	111.610	O1	C4	H10	111.644
C2	C3	H7	115.830	C2	C3	H8	115.768
C2	C4	H9	115.830	C2	C4	H10	115.768
C3	O1	C4	91.644	C3	C2	C4	84.582
C3	C2	H5	115.380	C3	C2	H6	115.349
C4	C2	H5	115.380	C4	C2	H6	115.349
H5	C2	H6	109.227	H7	C3	H8	109.126
H9	C4	H10	109.126

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken
1	O	-0.349
2	C	-0.532
3	C	-0.155
4	C	-0.155
5	H	0.217
6	H	0.217
7	H	0.189
8	H	0.189
9	H	0.189
10	H	0.189

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

	x	y	z	Total
	0.001	1.992	0.000	1.992
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.255	-0.003	0.000
y	-0.003	-28.044	0.000
z	0.000	0.000	-23.142

Traceless
	x	y	z
x	1.337	-0.003	0.000
y	-0.003	-4.345	0.000
z	0.000	0.000	3.007

Polar
3z²-r²	6.014
x²-y²	3.788
xy	-0.003
xz	0.000
yz	0.000

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

	x	y	z
x	4.829	-0.001	0.000
y	-0.001	4.807	0.000
z	0.000	0.000	5.880

<r²> (average value of r²) Å²

<r²>	66.621
(<r²>)^1/2	8.162

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: B3LYP/6-311G*

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: B3LYP/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)