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 BLYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-193.101597
Energy at 298.15K	-193.108646
HF Energy	-193.101597
Nuclear repulsion energy	126.801752

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 BLYP/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3000	2990	32.40
2	A₁	2944	2934	0.09
3	A₁	1499	1494	0.02
4	A₁	1460	1455	2.55
5	A₁	1322	1318	1.09
6	A₁	992	988	3.01
7	A₁	859	856	30.52
8	A₁	777	775	7.23
9	A₂	2973	2963	0.00
10	A₂	1202	1198	0.00
11	A₂	1118	1115	0.00
12	A₂	817	814	0.00
13	B₁	3046	3035	35.81
14	B₁	2970	2960	74.07
15	B₁	1160	1156	0.43
16	B₁	1103	1099	1.13
17	B₁	750	748	0.17
18	B₁	26	26	3.36
19	B₂	2936	2926	167.02
20	B₂	1473	1468	1.47
21	B₂	1268	1264	0.00
22	B₂	1221	1217	6.76
23	B₂	952	948	78.99
24	B₂	902	899	17.33

Unscaled Zero Point Vibrational Energy (zpe) 18384.7 cm^-1
Scaled (by 0.9966) Zero Point Vibrational Energy (zpe) 18322.2 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 BLYP/aug-cc-pVTZ

A	B	C
0.39431	0.38580	0.21961

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

Geometric Data calculated at BLYP/aug-cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.087
C2	0.000	0.000	-1.081
C3	0.000	1.051	0.058
C4	0.000	-1.051	0.058
H5	0.892	0.000	-1.714
H6	-0.892	0.000	-1.714
H7	0.896	1.682	0.131
H8	-0.896	1.682	0.131
H9	-0.896	-1.682	0.131
H10	0.896	-1.682	0.131

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1680	1.4710	1.4710	2.9398	2.9398	2.1320	2.1320	2.1320	2.1320
C2	2.1680		1.5496	1.5496	1.0936	1.0936	2.2588	2.2588	2.2588	2.2588
C3	1.4710	1.5496		2.1019	2.2449	2.2449	1.0987	1.0987	2.8770	2.8770
C4	1.4710	1.5496	2.1019		2.2449	2.2449	2.8770	2.8770	1.0987	1.0987
H5	2.9398	1.0936	2.2449	2.2449		1.7832	2.4970	3.0712	3.0712	2.4970
H6	2.9398	1.0936	2.2449	2.2449	1.7832		3.0712	2.4970	2.4970	3.0712
H7	2.1320	2.2588	1.0987	2.8770	2.4970	3.0712		1.7929	3.8117	3.3637
H8	2.1320	2.2588	1.0987	2.8770	3.0712	2.4970	1.7929		3.3637	3.8117
H9	2.1320	2.2588	2.8770	1.0987	3.0712	2.4970	3.8117	3.3637		1.7929
H10	2.1320	2.2588	2.8770	1.0987	2.4970	3.0712	3.3637	3.8117	1.7929

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.699	O1	C3	H7	111.308
O1	C3	H8	111.308	O1	C4	C2	91.699
O1	C4	H9	111.308	O1	C4	H10	111.308
C2	C3	H7	116.021	C2	C3	H8	116.021
C2	C4	H9	116.021	C2	C4	H10	116.021
C3	O1	C4	91.195	C3	C2	C4	85.406
C3	C2	H5	115.186	C3	C2	H6	115.186
C4	C2	H5	115.186	C4	C2	H6	115.186
H5	C2	H6	109.228	H7	C3	H8	109.360
H9	C4	H10	109.360

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.603
2	C	-0.316
3	C	-0.094
4	C	-0.094
5	H	0.169
6	H	0.169
7	H	0.192
8	H	0.192
9	H	0.192
10	H	0.192

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	-1.976	1.976
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.759	0.000	0.000
y	0.000	-23.625	0.000
z	0.000	0.000	-28.617

Traceless
	x	y	z
x	1.362	0.000	0.000
y	0.000	3.064	0.000
z	0.000	0.000	-4.425

Polar
3z²-r²	-8.851
x²-y²	-1.135
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	5.700	0.000	0.000
y	0.000	7.093	0.000
z	0.000	0.000	6.253

<r²> (average value of r²) Å²

<r²>	67.854
(<r²>)^1/2	8.237

Conformer 2 (CS)

Jump to S1C1

Energy calculated at BLYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-193.101597
Energy at 298.15K	-193.108646
HF Energy	-193.101597
Nuclear repulsion energy	126.807805

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 BLYP/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3045	3035	35.96
2	A'	2999	2989	32.44
3	A'	2970	2960	74.01
4	A'	2944	2934	0.09
5	A'	1499	1494	0.02
6	A'	1460	1455	2.55
7	A'	1322	1318	1.09
8	A'	1160	1156	0.43
9	A'	1103	1099	1.13
10	A'	992	989	3.01
11	A'	860	857	30.54
12	A'	778	775	7.22
13	A'	750	748	0.17
14	A'	26	26	3.35
15	A"	2973	2962	0.00
16	A"	2936	2926	167.11
17	A"	1473	1468	1.47
18	A"	1268	1264	0.00
19	A"	1221	1217	6.75
20	A"	1202	1198	0.00
21	A"	1118	1115	0.00
22	A"	952	949	78.93
23	A"	902	899	17.44
24	A"	817	814	0.00

Unscaled Zero Point Vibrational Energy (zpe) 18385.1 cm^-1
Scaled (by 0.9966) Zero Point Vibrational Energy (zpe) 18322.6 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 BLYP/aug-cc-pVTZ

A	B	C
0.39434	0.38586	0.21963

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

Geometric Data calculated at BLYP/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.001	-1.087	0.000
C2	-0.000	1.081	0.000
C3	-0.000	-0.058	1.051
C4	-0.000	-0.058	-1.051
H5	0.891	1.714	0.000
H6	-0.892	1.715	0.000
H7	0.896	-0.131	1.682
H8	-0.897	-0.132	1.681
H9	0.896	-0.131	-1.682
H10	-0.897	-0.132	-1.681

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1678	1.4709	1.4709	2.9393	2.9402	2.1320	2.1320	2.1320	2.1320
C2	2.1678		1.5494	1.5494	1.0937	1.0937	2.2587	2.2586	2.2587	2.2586
C3	1.4709	1.5494		2.1018	2.2448	2.2450	1.0987	1.0987	2.8774	2.8765
C4	1.4709	1.5494	2.1018		2.2448	2.2450	2.8774	2.8765	1.0987	1.0987
H5	2.9393	1.0937	2.2448	2.2448		1.7829	2.4970	3.0712	2.4970	3.0712
H6	2.9402	1.0937	2.2450	2.2450	1.7829		3.0710	2.4971	3.0710	2.4971
H7	2.1320	2.2587	1.0987	2.8774	2.4970	3.0710		1.7928	3.3649	3.8117
H8	2.1320	2.2586	1.0987	2.8765	3.0712	2.4971	1.7928		3.8117	3.3626
H9	2.1320	2.2587	2.8774	1.0987	2.4970	3.0710	3.3649	3.8117		1.7928
H10	2.1320	2.2586	2.8765	1.0987	3.0712	2.4971	3.8117	3.3626	1.7928

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.697	O1	C3	H7	111.315
O1	C3	H8	111.313	O1	C4	C2	91.697
O1	C4	H9	111.315	O1	C4	H10	111.313
C2	C3	H7	116.027	C2	C3	H8	116.015
C2	C4	H9	116.027	C2	C4	H10	116.015
C3	O1	C4	91.194	C3	C2	C4	85.412
C3	C2	H5	115.186	C3	C2	H6	115.202
C4	C2	H5	115.186	C4	C2	H6	115.202
H5	C2	H6	109.200	H7	C3	H8	109.352
H9	C4	H10	109.352

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.603
2	C	-0.317
3	C	-0.094
4	C	-0.094
5	H	0.169
6	H	0.169
7	H	0.193
8	H	0.192
9	H	0.193
10	H	0.192

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

	x	y	z	Total
	-0.002	1.976	0.000	1.976
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.760	0.003	0.000
y	0.003	-28.616	0.000
z	0.000	0.000	-23.625

Traceless
	x	y	z
x	1.360	0.003	0.000
y	0.003	-4.424	0.000
z	0.000	0.000	3.064

Polar
3z²-r²	6.128
x²-y²	3.856
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	5.700	-0.000	0.000
y	-0.000	6.253	0.000
z	0.000	0.000	7.092

<r²> (average value of r²) Å²

<r²>	67.850
(<r²>)^1/2	8.237

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: BLYP/aug-cc-pVTZ

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: BLYP/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)