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/6-311G**

	hartrees
Energy at 0K	-192.946223
Energy at 298.15K	-192.953500
HF Energy	-192.946223
Nuclear repulsion energy	128.617795

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3097	2974	26.78
2	A₁	3041	2921	2.28
3	A₁	1547	1486	0.00
4	A₁	1489	1430	5.14
5	A₁	1393	1338	1.57
6	A₁	1076	1033	9.03
7	A₁	960	922	31.66
8	A₁	822	789	3.93
9	A₂	3079	2957	0.00
10	A₂	1242	1193	0.00
11	A₂	1173	1127	0.00
12	A₂	845	812	0.00
13	B₁	3155	3030	33.22
14	B₁	3078	2956	84.81
15	B₁	1203	1156	0.18
16	B₁	1158	1113	2.87
17	B₁	771	741	0.31
18	B₁	74	71	2.66
19	B₂	3030	2910	160.59
20	B₂	1517	1457	1.13
21	B₂	1324	1272	0.16
22	B₂	1272	1221	13.27
23	B₂	1075	1032	102.37
24	B₂	970	932	4.40

Unscaled Zero Point Vibrational Energy (zpe) 19194.7 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 18434.6 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/6-311G**

A	B	C
0.40739	0.39545	0.22658

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

Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.066
C2	0.000	0.000	-1.072
C3	0.000	1.030	0.065
C4	0.000	-1.030	0.065
H5	0.890	0.000	-1.701
H6	-0.890	0.000	-1.701
H7	0.892	1.662	0.132
H8	-0.892	1.662	0.132
H9	-0.892	-1.662	0.132
H10	0.892	-1.662	0.132

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1377	1.4359	1.4359	2.9069	2.9069	2.1048	2.1048	2.1048	2.1048
C2	2.1377		1.5337	1.5337	1.0902	1.0902	2.2379	2.2379	2.2379	2.2379
C3	1.4359	1.5337		2.0590	2.2299	2.2299	1.0956	1.0956	2.8364	2.8364
C4	1.4359	1.5337	2.0590		2.2299	2.2299	2.8364	2.8364	1.0956	1.0956
H5	2.9069	1.0902	2.2299	2.2299		1.7802	2.4748	3.0496	3.0496	2.4748
H6	2.9069	1.0902	2.2299	2.2299	1.7802		3.0496	2.4748	2.4748	3.0496
H7	2.1048	2.2379	1.0956	2.8364	2.4748	3.0496		1.7839	3.7728	3.3244
H8	2.1048	2.2379	1.0956	2.8364	3.0496	2.4748	1.7839		3.3244	3.7728
H9	2.1048	2.2379	2.8364	1.0956	3.0496	2.4748	3.7728	3.3244		1.7839
H10	2.1048	2.2379	2.8364	1.0956	2.4748	3.0496	3.3244	3.7728	1.7839

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	92.028	O1	C3	H7	111.798
O1	C3	H8	111.798	O1	C4	C2	92.028
O1	C4	H9	111.798	O1	C4	H10	111.798
C2	C3	H7	115.660	C2	C3	H8	115.660
C2	C4	H9	115.660	C2	C4	H10	115.660
C3	O1	C4	91.616	C3	C2	C4	84.327
C3	C2	H5	115.342	C3	C2	H6	115.342
C4	C2	H5	115.342	C4	C2	H6	115.342
H5	C2	H6	109.457	H7	C3	H8	109.002
H9	C4	H10	109.002

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	O	-0.367
2	C	-0.397
3	C	0.022
4	C	0.022
5	H	0.141
6	H	0.141
7	H	0.109
8	H	0.109
9	H	0.109
10	H	0.109

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	-1.936	1.936
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.052	0.000	0.000
y	0.000	-22.914	0.000
z	0.000	0.000	-27.755

Traceless
	x	y	z
x	1.283	0.000	0.000
y	0.000	2.989	0.000
z	0.000	0.000	-4.272

Polar
3z²-r²	-8.544
x²-y²	-1.137
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	4.844	0.000	0.000
y	0.000	5.874	0.000
z	0.000	0.000	4.845

<r²> (average value of r²) Å²

<r²>	65.986
(<r²>)^1/2	8.123

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HSEh1PBE/6-311G**

	hartrees
Energy at 0K	-192.946223
Energy at 298.15K	-192.953500
HF Energy	-192.946223
Nuclear repulsion energy	128.617935

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	3030	33.28
2	A'	3097	2974	26.79
3	A'	3078	2956	84.75
4	A'	3041	2921	2.29
5	A'	1547	1486	0.00
6	A'	1489	1430	5.14
7	A'	1393	1338	1.57
8	A'	1203	1156	0.18
9	A'	1158	1113	2.87
10	A'	1076	1033	9.04
11	A'	960	922	31.65
12	A'	822	789	3.93
13	A'	771	741	0.31
14	A'	74	71	2.66
15	A"	3079	2957	0.00
16	A"	3030	2910	160.58
17	A"	1517	1457	1.13
18	A"	1324	1272	0.16
19	A"	1272	1221	13.26
20	A"	1242	1193	0.00
21	A"	1173	1127	0.00
22	A"	1075	1032	102.38
23	A"	970	932	4.39
24	A"	845	812	0.00

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-311G**

A	B	C
0.40739	0.39545	0.22658

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

Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	-1.066	0.000
C2	-0.000	1.072	0.000
C3	0.000	-0.065	1.030
C4	0.000	-0.065	-1.030
H5	0.890	1.702	0.000
H6	-0.890	1.701	0.000
H7	0.892	-0.132	1.662
H8	-0.892	-0.132	1.662
H9	0.892	-0.132	-1.662
H10	-0.892	-0.132	-1.662

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1377	1.4358	1.4358	2.9071	2.9069	2.1048	2.1048	2.1048	2.1048
C2	2.1377		1.5337	1.5337	1.0902	1.0902	2.2378	2.2378	2.2378	2.2378
C3	1.4358	1.5337		2.0590	2.2300	2.2299	1.0956	1.0956	2.8364	2.8365
C4	1.4358	1.5337	2.0590		2.2300	2.2299	2.8364	2.8365	1.0956	1.0956
H5	2.9071	1.0902	2.2300	2.2300		1.7801	2.4749	3.0496	2.4749	3.0496
H6	2.9069	1.0902	2.2299	2.2299	1.7801		3.0497	2.4748	3.0497	2.4748
H7	2.1048	2.2378	1.0956	2.8364	2.4749	3.0497		1.7840	3.3241	3.7727
H8	2.1048	2.2378	1.0956	2.8365	3.0496	2.4748	1.7840		3.7727	3.3245
H9	2.1048	2.2378	2.8364	1.0956	2.4749	3.0497	3.3241	3.7727		1.7840
H10	2.1048	2.2378	2.8365	1.0956	3.0496	2.4748	3.7727	3.3245	1.7840

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	92.028	O1	C3	H7	111.797
O1	C3	H8	111.799	O1	C4	C2	92.028
O1	C4	H9	111.797	O1	C4	H10	111.799
C2	C3	H7	115.658	C2	C3	H8	115.656
C2	C4	H9	115.658	C2	C4	H10	115.656
C3	O1	C4	91.617	C3	C2	C4	84.326
C3	C2	H5	115.348	C3	C2	H6	115.343
C4	C2	H5	115.348	C4	C2	H6	115.343
H5	C2	H6	109.448	H7	C3	H8	109.005
H9	C4	H10	109.005

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	O	-0.367
2	C	-0.397
3	C	0.022
4	C	0.022
5	H	0.141
6	H	0.141
7	H	0.109
8	H	0.109
9	H	0.109
10	H	0.109

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

	x	y	z	Total
	-0.000	1.936	0.000	1.936
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.052	0.000	0.000
y	0.000	-27.755	0.000
z	0.000	0.000	-22.915

Traceless
	x	y	z
x	1.283	0.000	0.000
y	0.000	-4.271	0.000
z	0.000	0.000	2.988

Polar
3z²-r²	5.977
x²-y²	3.703
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	4.844	0.000	0.000
y	0.000	4.845	0.000
z	0.000	0.000	5.874

<r²> (average value of r²) Å²

<r²>	65.986
(<r²>)^1/2	8.123

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: HSEh1PBE/6-311G**

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/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)