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/6-31G**

	hartrees
Energy at 0K	-193.026611
Energy at 298.15K	-193.033719
HF Energy	-193.026611
Nuclear repulsion energy	126.648456

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3009	2986	31.26
2	A₁	2942	2919	1.56
3	A₁	1520	1509	0.04
4	A₁	1468	1457	0.64
5	A₁	1346	1336	5.12
6	A₁	1006	998	3.61
7	A₁	878	871	23.91
8	A₁	784	778	3.56
9	A₂	2970	2947	0.00
10	A₂	1205	1196	0.00
11	A₂	1128	1119	0.00
12	A₂	823	816	0.00
13	B₁	3061	3038	36.91
14	B₁	2969	2946	107.99
15	B₁	1161	1152	1.46
16	B₁	1108	1099	0.55
17	B₁	750	744	0.21
18	B₁	54	54	1.94
19	B₂	2929	2907	179.35
20	B₂	1490	1479	8.17
21	B₂	1273	1264	0.92
22	B₂	1228	1218	4.79
23	B₂	978	970	89.48
24	B₂	913	906	12.40

Unscaled Zero Point Vibrational Energy (zpe) 18496.6 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 18354.1 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 BLYP/6-31G**

A	B	C
0.39469	0.38378	0.21922

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

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

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.088
C2	0.000	0.000	-1.085
C3	0.000	1.048	0.062
C4	0.000	-1.048	0.062
H5	0.896	0.000	-1.722
H6	-0.896	0.000	-1.722
H7	0.898	1.689	0.128
H8	-0.898	1.689	0.128
H9	-0.898	-1.689	0.128
H10	0.898	-1.689	0.128

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1731	1.4667	1.4667	2.9497	2.9497	2.1404	2.1404	2.1404	2.1404
C2	2.1731		1.5533	1.5533	1.0992	1.0992	2.2648	2.2648	2.2648	2.2648
C3	1.4667	1.5533		2.0954	2.2545	2.2545	1.1056	1.1056	2.8809	2.8809
C4	1.4667	1.5533	2.0954		2.2545	2.2545	2.8809	2.8809	1.1056	1.1056
H5	2.9497	1.0992	2.2545	2.2545		1.7912	2.5049	3.0810	3.0810	2.5049
H6	2.9497	1.0992	2.2545	2.2545	1.7912		3.0810	2.5049	2.5049	3.0810
H7	2.1404	2.2648	1.1056	2.8809	2.5049	3.0810		1.7966	3.8256	3.3775
H8	2.1404	2.2648	1.1056	2.8809	3.0810	2.5049	1.7966		3.3775	3.8256
H9	2.1404	2.2648	2.8809	1.1056	3.0810	2.5049	3.8256	3.3775		1.7966
H10	2.1404	2.2648	2.8809	1.1056	2.5049	3.0810	3.3775	3.8256	1.7966

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.995	O1	C3	H7	111.867
O1	C3	H8	111.867	O1	C4	C2	91.995
O1	C4	H9	111.867	O1	C4	H10	111.867
C2	C3	H7	115.796	C2	C3	H8	115.796
C2	C4	H9	115.796	C2	C4	H10	115.796
C3	O1	C4	91.176	C3	C2	C4	84.834
C3	C2	H5	115.345	C3	C2	H6	115.345
C4	C2	H5	115.345	C4	C2	H6	115.345
H5	C2	H6	109.123	H7	C3	H8	108.689
H9	C4	H10	108.689

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	O	-0.477
2	C	-0.239
3	C	0.097
4	C	0.097
5	H	0.096
6	H	0.096
7	H	0.082
8	H	0.082
9	H	0.082
10	H	0.082

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	-1.895	1.895
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.268	0.000	0.000
y	0.000	-22.990	0.000
z	0.000	0.000	-27.412

Traceless
	x	y	z
x	0.933	0.000	0.000
y	0.000	2.851	0.000
z	0.000	0.000	-3.783

Polar
3z²-r²	-7.566
x²-y²	-1.279
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	4.818	0.000	0.000
y	0.000	5.881	0.000
z	0.000	0.000	4.651

<r²> (average value of r²) Å²

<r²>	67.537
(<r²>)^1/2	8.218

Conformer 2 (CS)

Jump to S1C1

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-193.026612
Energy at 298.15K	-193.033718
HF Energy	-193.026612
Nuclear repulsion energy	126.657773

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3060	3037	37.20
2	A'	3009	2985	31.35
3	A'	2969	2946	107.79
4	A'	2942	2919	1.57
5	A'	1521	1509	0.04
6	A'	1469	1457	0.64
7	A'	1346	1336	5.12
8	A'	1161	1152	1.47
9	A'	1108	1099	0.55
10	A'	1006	998	3.59
11	A'	878	872	23.93
12	A'	784	778	3.55
13	A'	750	744	0.21
14	A'	53	53	1.94
15	A"	2970	2947	0.00
16	A"	2929	2907	179.37
17	A"	1490	1479	8.17
18	A"	1273	1264	0.93
19	A"	1229	1219	4.78
20	A"	1205	1196	0.00
21	A"	1128	1119	0.00
22	A"	978	971	89.34
23	A"	914	907	12.58
24	A"	823	816	0.00

Unscaled Zero Point Vibrational Energy (zpe) 18497.3 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 18354.9 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/6-31G**

A	B	C
0.39469	0.38392	0.21926

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.000	-1.088	0.000
C2	0.000	1.085	0.000
C3	0.000	-0.062	1.048
C4	0.000	-0.062	-1.048
H5	0.895	1.723	0.000
H6	-0.895	1.722	0.000
H7	0.899	-0.128	1.689
H8	-0.898	-0.127	1.689
H9	0.899	-0.128	-1.689
H10	-0.898	-0.127	-1.689

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1726	1.4666	1.4666	2.9498	2.9494	2.1405	2.1404	2.1405	2.1404
C2	2.1726		1.5530	1.5530	1.0993	1.0993	2.2645	2.2646	2.2645	2.2646
C3	1.4666	1.5530		2.0954	2.2545	2.2544	1.1055	1.1055	2.8808	2.8811
C4	1.4666	1.5530	2.0954		2.2545	2.2544	2.8808	2.8811	1.1055	1.1055
H5	2.9498	1.0993	2.2545	2.2545		1.7907	2.5048	3.0807	2.5048	3.0807
H6	2.9494	1.0993	2.2544	2.2544	1.7907		3.0808	2.5048	3.0808	2.5048
H7	2.1405	2.2645	1.1055	2.8808	2.5048	3.0808		1.7966	3.3771	3.8257
H8	2.1404	2.2646	1.1055	2.8811	3.0807	2.5048	1.7966		3.8257	3.3780
H9	2.1405	2.2645	2.8808	1.1055	2.5048	3.0808	3.3771	3.8257		1.7966
H10	2.1404	2.2646	2.8811	1.1055	3.0807	2.5048	3.8257	3.3780	1.7966

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.981	O1	C3	H7	111.877
O1	C3	H8	111.876	O1	C4	C2	91.981
O1	C4	H9	111.877	O1	C4	H10	111.876
C2	C3	H7	115.790	C2	C3	H8	115.796
C2	C4	H9	115.790	C2	C4	H10	115.796
C3	O1	C4	91.184	C3	C2	C4	84.855
C3	C2	H5	115.360	C3	C2	H6	115.354
C4	C2	H5	115.360	C4	C2	H6	115.354
H5	C2	H6	109.072	H7	C3	H8	108.689
H9	C4	H10	108.689

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.477
2	C	-0.239
3	C	0.097
4	C	0.097
5	H	0.096
6	H	0.096
7	H	0.082
8	H	0.082
9	H	0.082
10	H	0.082

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

	x	y	z	Total
	0.001	1.895	0.000	1.895
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.269	-0.001	0.000
y	-0.001	-27.411	0.000
z	0.000	0.000	-22.989

Traceless
	x	y	z
x	0.931	-0.001	0.000
y	-0.001	-3.782	0.000
z	0.000	0.000	2.852

Polar
3z²-r²	5.703
x²-y²	3.142
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	4.818	0.000	0.000
y	0.000	4.650	0.000
z	0.000	0.000	5.881

<r²> (average value of r²) Å²

<r²>	67.529
(<r²>)^1/2	8.218

All results from a given calculation for C₃H₆O (Oxetane)

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

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)