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 HSEh1PBE/cc-pVDZ

	hartrees
Energy at 0K	-192.906246
Energy at 298.15K	-192.913457
HF Energy	-192.906246
Nuclear repulsion energy	128.412470

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 HSEh1PBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3102	2984	24.42
2	A₁	3037	2921	2.63
3	A₁	1523	1465	0.00
4	A₁	1461	1406	3.59
5	A₁	1378	1326	4.10
6	A₁	1081	1040	9.20
7	A₁	964	927	27.85
8	A₁	824	793	3.96
9	A₂	3077	2960	0.00
10	A₂	1225	1179	0.00
11	A₂	1161	1117	0.00
12	A₂	834	802	0.00
13	B₁	3165	3044	25.92
14	B₁	3076	2959	89.85
15	B₁	1185	1140	0.39
16	B₁	1142	1098	2.26
17	B₁	760	731	0.54
18	B₁	48	46	2.11
19	B₂	3025	2910	161.74
20	B₂	1490	1434	2.51
21	B₂	1303	1254	0.03
22	B₂	1257	1209	6.30
23	B₂	1086	1045	106.62
24	B₂	971	934	4.99

Unscaled Zero Point Vibrational Energy (zpe) 19088.3 cm^-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 18361.0 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 HSEh1PBE/cc-pVDZ

A	B	C
0.40576	0.39496	0.22621

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

Geometric Data calculated at HSEh1PBE/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.065
C2	0.000	0.000	-1.071
C3	0.000	1.029	0.066
C4	0.000	-1.029	0.066
H5	0.895	0.000	-1.708
H6	-0.895	0.000	-1.708
H7	0.896	1.671	0.133
H8	-0.896	1.671	0.133
H9	-0.896	-1.671	0.133
H10	0.896	-1.671	0.133

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1363	1.4342	1.4342	2.9136	2.9136	2.1132	2.1132	2.1132	2.1132
C2	2.1363		1.5343	1.5343	1.0980	1.0980	2.2463	2.2463	2.2463	2.2463
C3	1.4342	1.5343		2.0589	2.2379	2.2379	1.1044	1.1044	2.8463	2.8463
C4	1.4342	1.5343	2.0589		2.2379	2.2379	2.8463	2.8463	1.1044	1.1044
H5	2.9136	1.0980	2.2379	2.2379		1.7895	2.4860	3.0641	3.0641	2.4860
H6	2.9136	1.0980	2.2379	2.2379	1.7895		3.0641	2.4860	2.4860	3.0641
H7	2.1132	2.2463	1.1044	2.8463	2.4860	3.0641		1.7929	3.7928	3.3423
H8	2.1132	2.2463	1.1044	2.8463	3.0641	2.4860	1.7929		3.3423	3.7928
H9	2.1132	2.2463	2.8463	1.1044	3.0641	2.4860	3.7928	3.3423		1.7929
H10	2.1132	2.2463	2.8463	1.1044	2.4860	3.0641	3.3423	3.7928	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	91.989	O1	C3	H7	112.041
O1	C3	H8	112.041	O1	C4	C2	91.989
O1	C4	H9	112.041	O1	C4	H10	112.041
C2	C3	H7	115.744	C2	C3	H8	115.744
C2	C4	H9	115.744	C2	C4	H10	115.744
C3	O1	C4	91.742	C3	C2	C4	84.279
C3	C2	H5	115.454	C3	C2	H6	115.454
C4	C2	H5	115.454	C4	C2	H6	115.454
H5	C2	H6	109.153	H7	C3	H8	108.516
H9	C4	H10	108.516

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.352
2	C	-0.166
3	C	0.145
4	C	0.145
5	H	0.046
6	H	0.046
7	H	0.034
8	H	0.034
9	H	0.034
10	H	0.034

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	-1.822	1.822
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.043	0.000	0.000
y	0.000	-22.984	0.000
z	0.000	0.000	-27.435

Traceless
	x	y	z
x	1.166	0.000	0.000
y	0.000	2.755	0.000
z	0.000	0.000	-3.921

Polar
3z²-r²	-7.843
x²-y²	-1.059
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	4.811	0.000	0.000
y	0.000	5.828	0.000
z	0.000	0.000	4.695

<r²> (average value of r²) Å²

<r²>	66.123
(<r²>)^1/2	8.132

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HSEh1PBE/cc-pVDZ

	hartrees
Energy at 0K	-192.906246
Energy at 298.15K	-192.913457
HF Energy	-192.906246
Nuclear repulsion energy	128.410188

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 HSEh1PBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3044	25.96
2	A'	3102	2984	24.43
3	A'	3076	2959	89.76
4	A'	3037	2921	2.63
5	A'	1523	1465	0.00
6	A'	1461	1406	3.59
7	A'	1378	1326	4.09
8	A'	1185	1140	0.39
9	A'	1142	1098	2.26
10	A'	1081	1040	9.19
11	A'	964	927	27.86
12	A'	824	793	3.96
13	A'	760	731	0.54
14	A'	48	46	2.11
15	A"	3077	2960	0.00
16	A"	3026	2910	161.66
17	A"	1490	1434	2.51
18	A"	1303	1254	0.03
19	A"	1257	1209	6.30
20	A"	1225	1179	0.00
21	A"	1161	1117	0.00
22	A"	1086	1045	106.59
23	A"	970	934	5.00
24	A"	834	802	0.00

Unscaled Zero Point Vibrational Energy (zpe) 19088.2 cm^-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 18360.9 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 HSEh1PBE/cc-pVDZ

A	B	C
0.40573	0.39496	0.22620

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

Geometric Data calculated at HSEh1PBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.001	-1.065	0.000
C2	0.000	1.071	0.000
C3	0.000	-0.066	1.030
C4	0.000	-0.066	-1.030
H5	0.895	1.708	0.000
H6	-0.895	1.708	0.000
H7	0.897	-0.133	1.671
H8	-0.896	-0.132	1.672
H9	0.897	-0.133	-1.671
H10	-0.896	-0.132	-1.672

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1363	1.4343	1.4343	2.9140	2.9132	2.1132	2.1132	2.1132	2.1132
C2	2.1363		1.5344	1.5344	1.0980	1.0980	2.2463	2.2464	2.2463	2.2464
C3	1.4343	1.5344		2.0590	2.2380	2.2378	1.1044	1.1044	2.8459	2.8467
C4	1.4343	1.5344	2.0590		2.2380	2.2378	2.8459	2.8467	1.1044	1.1044
H5	2.9140	1.0980	2.2380	2.2380		1.7895	2.4859	3.0640	2.4859	3.0640
H6	2.9132	1.0980	2.2378	2.2378	1.7895		3.0642	2.4860	3.0642	2.4860
H7	2.1132	2.2463	1.1044	2.8459	2.4859	3.0642		1.7929	3.3412	3.7928
H8	2.1132	2.2464	1.1044	2.8467	3.0640	2.4860	1.7929		3.7928	3.3434
H9	2.1132	2.2463	2.8459	1.1044	2.4859	3.0642	3.3412	3.7928		1.7929
H10	2.1132	2.2464	2.8467	1.1044	3.0640	2.4860	3.7928	3.3434	1.7929

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.985	O1	C3	H7	112.038
O1	C3	H8	112.039	O1	C4	C2	91.985
O1	C4	H9	112.038	O1	C4	H10	112.039
C2	C3	H7	115.735	C2	C3	H8	115.750
C2	C4	H9	115.735	C2	C4	H10	115.750
C3	O1	C4	91.746	C3	C2	C4	84.284
C3	C2	H5	115.460	C3	C2	H6	115.449
C4	C2	H5	115.460	C4	C2	H6	115.449
H5	C2	H6	109.150	H7	C3	H8	108.525
H9	C4	H10	108.525

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.352
2	C	-0.166
3	C	0.145
4	C	0.145
5	H	0.045
6	H	0.046
7	H	0.034
8	H	0.034
9	H	0.034
10	H	0.034

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

	x	y	z	Total
	0.001	1.822	0.000	1.822
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.043	-0.002	0.000
y	-0.002	-27.435	0.000
z	0.000	0.000	-22.984

Traceless
	x	y	z
x	1.167	-0.002	0.000
y	-0.002	-3.922	0.000
z	0.000	0.000	2.755

Polar
3z²-r²	5.510
x²-y²	3.392
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	4.811	0.000	0.000
y	0.000	4.695	0.000
z	0.000	0.000	5.828

<r²> (average value of r²) Å²

<r²>	66.124
(<r²>)^1/2	8.132

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: HSEh1PBE/cc-pVDZ

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: HSEh1PBE/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)