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/STO-3G

	hartrees
Energy at 0K	-190.486507
Energy at 298.15K	-190.493739
HF Energy	-190.486507
Nuclear repulsion energy	125.838438

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3414	3015	0.15
2	A₁	3324	2935	0.00
3	A₁	1694	1496	0.19
4	A₁	1656	1462	0.64
5	A₁	1487	1313	0.00
6	A₁	1150	1016	0.02
7	A₁	1034	913	1.15
8	A₁	864	763	0.28
9	A₂	3430	3029	0.00
10	A₂	1326	1171	0.00
11	A₂	1193	1054	0.00
12	A₂	898	793	0.00
13	B₁	3542	3128	0.15
14	B₁	3433	3031	14.48
15	B₁	1288	1137	0.20
16	B₁	1165	1028	3.90
17	B₁	821	725	1.37
18	B₁	117	103	2.61
19	B₂	3317	2929	17.58
20	B₂	1669	1474	2.86
21	B₂	1407	1243	0.40
22	B₂	1382	1220	7.42
23	B₂	1189	1050	19.60
24	B₂	1067	942	1.86

Unscaled Zero Point Vibrational Energy (zpe) 20931.7 cm^-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 18484.7 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 HSEh1PBE/STO-3G

A	B	C
0.38891	0.37993	0.21636

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

Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.105
C2	0.000	0.000	-1.083
C3	0.000	1.056	0.055
C4	0.000	-1.056	0.055
H5	0.899	0.000	-1.713
H6	-0.899	0.000	-1.713
H7	0.901	1.701	0.104
H8	-0.901	1.701	0.104
H9	-0.901	-1.701	0.104
H10	0.901	-1.701	0.104

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1874	1.4889	1.4889	2.9581	2.9581	2.1696	2.1696	2.1696	2.1696
C2	2.1874		1.5527	1.5527	1.0980	1.0980	2.2616	2.2616	2.2616	2.2616
C3	1.4889	1.5527		2.1126	2.2477	2.2477	1.1091	1.1091	2.9014	2.9014
C4	1.4889	1.5527	2.1126		2.2477	2.2477	2.9014	2.9014	1.1091	1.1091
H5	2.9581	1.0980	2.2477	2.2477		1.7976	2.4896	3.0720	3.0720	2.4896
H6	2.9581	1.0980	2.2477	2.2477	1.7976		3.0720	2.4896	2.4896	3.0720
H7	2.1696	2.2616	1.1091	2.9014	2.4896	3.0720		1.8019	3.8502	3.4025
H8	2.1696	2.2616	1.1091	2.9014	3.0720	2.4896	1.8019		3.4025	3.8502
H9	2.1696	2.2616	2.9014	1.1091	3.0720	2.4896	3.8502	3.4025		1.8019
H10	2.1696	2.2616	2.9014	1.1091	2.4896	3.0720	3.4025	3.8502	1.8019

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.946	O1	C3	H7	112.428
O1	C3	H8	112.428	O1	C4	C2	91.946
O1	C4	H9	112.428	O1	C4	H10	112.428
C2	C3	H7	115.333	C2	C3	H8	115.333
C2	C4	H9	115.333	C2	C4	H10	115.333
C3	O1	C4	90.376	C3	C2	C4	85.732
C3	C2	H5	114.901	C3	C2	H6	114.901
C4	C2	H5	114.901	C4	C2	H6	114.901
H5	C2	H6	109.875	H7	C3	H8	108.649
H9	C4	H10	108.649

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)

Number	Element	Mulliken
1	O	-0.191
2	C	-0.161
3	C	-0.062
4	C	-0.062
5	H	0.085
6	H	0.085
7	H	0.076
8	H	0.076
9	H	0.076
10	H	0.076

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	-1.499	1.499
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.410	0.000	0.000
y	0.000	-21.689	0.000
z	0.000	0.000	-25.215

Traceless
	x	y	z
x	1.042	0.000	0.000
y	0.000	2.123	0.000
z	0.000	0.000	-3.165

Polar
3z²-r²	-6.330
x²-y²	-0.721
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	2.331	0.000	0.000
y	0.000	3.258	0.000
z	0.000	0.000	2.310

<r²> (average value of r²) Å²

<r²>	67.008
(<r²>)^1/2	8.186

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HSEh1PBE/STO-3G

	hartrees
Energy at 0K	-190.486507
Energy at 298.15K	-190.493739
HF Energy	-190.486507
Nuclear repulsion energy	125.836297

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3541	3127	0.15
2	A'	3433	3032	14.46
3	A'	3414	3015	0.15
4	A'	3324	2935	0.00
5	A'	1694	1496	0.19
6	A'	1656	1463	0.64
7	A'	1487	1313	0.00
8	A'	1288	1137	0.20
9	A'	1164	1028	3.90
10	A'	1150	1016	0.01
11	A'	1034	913	1.15
12	A'	864	763	0.28
13	A'	821	725	1.37
14	A'	117	104	2.61
15	A"	3430	3029	0.00
16	A"	3317	2930	17.55
17	A"	1669	1473	2.86
18	A"	1408	1243	0.43
19	A"	1382	1220	7.38
20	A"	1326	1171	0.00
21	A"	1193	1054	0.02
22	A"	1189	1050	19.56
23	A"	1067	942	1.87
24	A"	898	793	0.00

Unscaled Zero Point Vibrational Energy (zpe) 20931.5 cm^-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 18484.6 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 HSEh1PBE/STO-3G

A	B	C
0.38884	0.37997	0.21635

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

Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.001	-1.105	0.000
C2	-0.000	1.082	0.000
C3	-0.000	-0.056	1.056
C4	-0.000	-0.056	-1.056
H5	0.899	1.713	0.000
H6	-0.898	1.714	0.000
H7	0.900	-0.104	1.702
H8	-0.902	-0.105	1.700
H9	0.900	-0.104	-1.702
H10	-0.902	-0.105	-1.700

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1872	1.4890	1.4890	2.9572	2.9591	2.1697	2.1696	2.1697	2.1696
C2	2.1872		1.5527	1.5527	1.0982	1.0980	2.2617	2.2614	2.2617	2.2614
C3	1.4890	1.5527		2.1128	2.2476	2.2482	1.1090	1.1091	2.9023	2.9010
C4	1.4890	1.5527	2.1128		2.2476	2.2482	2.9023	2.9010	1.1090	1.1091
H5	2.9572	1.0982	2.2476	2.2476		1.7972	2.4895	3.0723	2.4895	3.0723
H6	2.9591	1.0980	2.2482	2.2482	1.7972		3.0719	2.4901	3.0719	2.4901
H7	2.1697	2.2617	1.1090	2.9023	2.4895	3.0719		1.8019	3.4047	3.8504
H8	2.1696	2.2614	1.1091	2.9010	3.0723	2.4901	1.8019		3.8504	3.4008
H9	2.1697	2.2617	2.9023	1.1090	2.4895	3.0719	3.4047	3.8504		1.8019
H10	2.1696	2.2614	2.9010	1.1091	3.0723	2.4901	3.8504	3.4008	1.8019

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.933	O1	C3	H7	112.441
O1	C3	H8	112.426	O1	C4	C2	91.933
O1	C4	H9	112.441	O1	C4	H10	112.426
C2	C3	H7	115.344	C2	C3	H8	115.321
C2	C4	H9	115.344	C2	C4	H10	115.321
C3	O1	C4	90.388	C3	C2	C4	85.746
C3	C2	H5	114.882	C3	C2	H6	114.941
C4	C2	H5	114.882	C4	C2	H6	114.941
H5	C2	H6	109.835	H7	C3	H8	108.651
H9	C4	H10	108.651

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)

Number	Element	Mulliken
1	O	-0.191
2	C	-0.161
3	C	-0.062
4	C	-0.062
5	H	0.085
6	H	0.085
7	H	0.076
8	H	0.076
9	H	0.076
10	H	0.076

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

	x	y	z	Total
	-0.002	1.499	0.000	1.499
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.411	0.003	0.000
y	0.003	-25.214	0.000
z	0.000	0.000	-21.688

Traceless
	x	y	z
x	1.040	0.003	0.000
y	0.003	-3.165	0.000
z	0.000	0.000	2.124

Polar
3z²-r²	4.249
x²-y²	2.803
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	2.331	0.000	0.000
y	0.000	2.311	0.000
z	0.000	0.000	3.258

<r²> (average value of r²) Å²

<r²>	67.011
(<r²>)^1/2	8.186

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: HSEh1PBE/STO-3G

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/STO-3G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)