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 PBEPBE/6-31G

	hartrees
Energy at 0K	-192.804538
Energy at 298.15K	-192.811639
HF Energy	-192.804538
Nuclear repulsion energy	125.317159

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 PBEPBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3037	2995	25.02
2	A₁	3000	2958	4.45
3	A₁	1531	1510	0.06
4	A₁	1488	1468	3.41
5	A₁	1329	1311	0.00
6	A₁	1008	994	0.00
7	A₁	843	831	14.48
8	A₁	766	756	5.76
9	A₂	3046	3004	0.00
10	A₂	1224	1208	0.00
11	A₂	1098	1083	0.00
12	A₂	849	838	0.00
13	B₁	3099	3057	46.17
14	B₁	3045	3003	70.34
15	B₁	1177	1161	2.08
16	B₁	1076	1061	0.02
17	B₁	768	757	1.22
18	B₁	54	53	3.45
19	B₂	2989	2948	135.02
20	B₂	1505	1485	0.83
21	B₂	1275	1257	12.92
22	B₂	1253	1236	3.47
23	B₂	970	957	12.77
24	B₂	900	888	60.52

Unscaled Zero Point Vibrational Energy (zpe) 18666.3 cm^-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 18408.7 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 PBEPBE/6-31G

A	B	C
0.38432	0.37800	0.21427

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

Geometric Data calculated at PBEPBE/6-31G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.113
C2	0.000	0.000	-1.079
C3	0.000	1.067	0.047
C4	0.000	-1.067	0.047
H5	0.896	0.000	-1.719
H6	-0.896	0.000	-1.719
H7	0.901	1.699	0.113
H8	-0.901	1.699	0.113
H9	-0.901	-1.699	0.113
H10	0.901	-1.699	0.113

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1924	1.5086	1.5086	2.9702	2.9702	2.1682	2.1682	2.1682	2.1682
C2	2.1924		1.5513	1.5513	1.1005	1.1005	2.2631	2.2631	2.2631	2.2631
C3	1.5086	1.5513		2.1342	2.2490	2.2490	1.1031	1.1031	2.9104	2.9104
C4	1.5086	1.5513	2.1342		2.2490	2.2490	2.9104	2.9104	1.1031	1.1031
H5	2.9702	1.1005	2.2490	2.2490		1.7913	2.4986	3.0777	3.0777	2.4986
H6	2.9702	1.1005	2.2490	2.2490	1.7913		3.0777	2.4986	2.4986	3.0777
H7	2.1682	2.2631	1.1031	2.9104	2.4986	3.0777		1.8029	3.8474	3.3988
H8	2.1682	2.2631	1.1031	2.9104	3.0777	2.4986	1.8029		3.3988	3.8474
H9	2.1682	2.2631	2.9104	1.1031	3.0777	2.4986	3.8474	3.3988		1.8029
H10	2.1682	2.2631	2.9104	1.1031	2.4986	3.0777	3.3988	3.8474	1.8029

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.521	O1	C3	H7	111.291
O1	C3	H8	111.291	O1	C4	C2	91.521
O1	C4	H9	111.291	O1	C4	H10	111.291
C2	C3	H7	115.963	C2	C3	H8	115.963
C2	C4	H9	115.963	C2	C4	H10	115.963
C3	O1	C4	90.039	C3	C2	C4	86.920
C3	C2	H5	114.947	C3	C2	H6	114.947
C4	C2	H5	114.947	C4	C2	H6	114.947
H5	C2	H6	108.947	H7	C3	H8	109.611
H9	C4	H10	109.611

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.474
2	C	-0.373
3	C	-0.056
4	C	-0.056
5	H	0.166
6	H	0.166
7	H	0.157
8	H	0.157
9	H	0.157
10	H	0.157

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	-2.384	2.384
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.213	0.000	0.000
y	0.000	-22.497	0.000
z	0.000	0.000	-28.217

Traceless
	x	y	z
x	1.144	0.000	0.000
y	0.000	3.718	0.000
z	0.000	0.000	-4.862

Polar
3z²-r²	-9.724
x²-y²	-1.716
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	4.607	0.000	0.000
y	0.000	5.815	0.000
z	0.000	0.000	4.524

<r²> (average value of r²) Å²

<r²>	68.557
(<r²>)^1/2	8.280

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBEPBE/6-31G

	hartrees
Energy at 0K	-192.804538
Energy at 298.15K	-192.811640
HF Energy	-192.804538
Nuclear repulsion energy	125.319612

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 PBEPBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3099	3056	46.69
2	A'	3045	3003	69.80
3	A'	3037	2995	25.05
4	A'	2999	2958	4.53
5	A'	1531	1510	0.07
6	A'	1489	1468	3.41
7	A'	1329	1311	0.00
8	A'	1177	1161	2.08
9	A'	1076	1061	0.02
10	A'	1009	995	0.00
11	A'	843	831	14.46
12	A'	769	758	2.17
13	A'	765	755	4.82
14	A'	55	54	3.45
15	A"	3046	3004	0.01
16	A"	2989	2948	135.00
17	A"	1506	1485	0.83
18	A"	1275	1258	13.03
19	A"	1254	1236	3.35
20	A"	1225	1208	0.00
21	A"	1098	1083	0.00
22	A"	971	957	12.54
23	A"	900	888	60.72
24	A"	849	838	0.01

Unscaled Zero Point Vibrational Energy (zpe) 18666.6 cm^-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 18409.0 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 PBEPBE/6-31G

A	B	C
0.38436	0.37801	0.21428

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

Geometric Data calculated at PBEPBE/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.005	-1.113	0.000
C2	0.001	1.079	0.000
C3	0.001	-0.047	1.067
C4	0.001	-0.047	-1.067
H5	0.896	1.720	0.000
H6	-0.895	1.718	0.000
H7	0.905	-0.115	1.696
H8	-0.898	-0.111	1.702
H9	0.905	-0.115	-1.696
H10	-0.898	-0.111	-1.702

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1923	1.5087	1.5087	2.9730	2.9678	2.1683	2.1682	2.1683	2.1682
C2	2.1923		1.5511	1.5511	1.1005	1.1006	2.2626	2.2633	2.2626	2.2633
C3	1.5087	1.5511		2.1341	2.2495	2.2484	1.1031	1.1030	2.9082	2.9125
C4	1.5087	1.5511	2.1341		2.2495	2.2484	2.9082	2.9125	1.1031	1.1030
H5	2.9730	1.1005	2.2495	2.2495		1.7909	2.4991	3.0771	2.4991	3.0771
H6	2.9678	1.1006	2.2484	2.2484	1.7909		3.0782	2.4984	3.0782	2.4984
H7	2.1683	2.2626	1.1031	2.9082	2.4991	3.0782		1.8028	3.3929	3.8473
H8	2.1682	2.2633	1.1030	2.9125	3.0771	2.4984	1.8028		3.8473	3.4047
H9	2.1683	2.2626	2.9082	1.1031	2.4991	3.0782	3.3929	3.8473		1.8028
H10	2.1682	2.2633	2.9125	1.1030	3.0771	2.4984	3.8473	3.4047	1.8028

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.522	O1	C3	H7	111.288
O1	C3	H8	111.290	O1	C4	C2	91.522
O1	C4	H9	111.288	O1	C4	H10	111.290
C2	C3	H7	115.938	C2	C3	H8	116.000
C2	C4	H9	115.938	C2	C4	H10	116.000
C3	O1	C4	90.025	C3	C2	C4	86.931
C3	C2	H5	115.008	C3	C2	H6	114.912
C4	C2	H5	115.008	C4	C2	H6	114.912
H5	C2	H6	108.900	H7	C3	H8	109.604
H9	C4	H10	109.604

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.474
2	C	-0.373
3	C	-0.056
4	C	-0.056
5	H	0.166
6	H	0.166
7	H	0.157
8	H	0.157
9	H	0.157
10	H	0.157

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

	x	y	z	Total
	0.010	2.384	0.000	2.384
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.215	-0.016	0.000
y	-0.016	-28.215	0.000
z	0.000	0.000	-22.496

Traceless
	x	y	z
x	1.141	-0.016	0.000
y	-0.016	-4.860	0.000
z	0.000	0.000	3.719

Polar
3z²-r²	7.438
x²-y²	4.001
xy	-0.016
xz	0.000
yz	0.000

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

	x	y	z
x	4.606	0.001	0.000
y	0.001	4.525	0.000
z	0.000	0.000	5.815

<r²> (average value of r²) Å²

<r²>	68.555
(<r²>)^1/2	8.280

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: PBEPBE/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: PBEPBE/6-31G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)