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/6-31G**

	hartrees
Energy at 0K	-192.903931
Energy at 298.15K	-192.911122
HF Energy	-192.903931
Nuclear repulsion energy	128.564274

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3115	2972	23.85
2	A₁	3051	2911	1.87
3	A₁	1561	1490	0.02
4	A₁	1501	1432	2.56
5	A₁	1399	1335	3.86
6	A₁	1082	1032	8.40
7	A₁	966	921	27.20
8	A₁	818	780	3.39
9	A₂	3090	2948	0.00
10	A₂	1243	1186	0.00
11	A₂	1176	1122	0.00
12	A₂	845	806	0.00
13	B₁	3175	3030	26.86
14	B₁	3089	2948	90.32
15	B₁	1204	1149	0.92
16	B₁	1158	1105	1.82
17	B₁	770	735	0.40
18	B₁	35	33	2.61
19	B₂	3039	2900	159.55
20	B₂	1529	1459	3.96
21	B₂	1322	1262	0.14
22	B₂	1272	1214	10.24
23	B₂	1090	1040	107.11
24	B₂	972	928	4.12

Unscaled Zero Point Vibrational Energy (zpe) 19248.9 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 18369.2 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/6-31G**

A	B	C
0.40740	0.39488	0.22637

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

Geometric Data calculated at HSEh1PBE/6-31G**

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	-1.073
C3	0.000	1.029	0.066
C4	0.000	-1.029	0.066
H5	0.890	0.000	-1.705
H6	-0.890	0.000	-1.705
H7	0.891	1.666	0.131
H8	-0.891	1.666	0.131
H9	-0.891	-1.666	0.131
H10	0.891	-1.666	0.131

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1391	1.4350	1.4350	2.9107	2.9107	2.1080	2.1080	2.1080	2.1080
C2	2.1391		1.5345	1.5345	1.0916	1.0916	2.2401	2.2401	2.2401	2.2401
C3	1.4350	1.5345		2.0573	2.2329	2.2329	1.0976	1.0976	2.8386	2.8386
C4	1.4350	1.5345	2.0573		2.2329	2.2329	2.8386	2.8386	1.0976	1.0976
H5	2.9107	1.0916	2.2329	2.2329		1.7798	2.4789	3.0526	3.0526	2.4789
H6	2.9107	1.0916	2.2329	2.2329	1.7798		3.0526	2.4789	2.4789	3.0526
H7	2.1080	2.2401	1.0976	2.8386	2.4789	3.0526		1.7829	3.7783	3.3311
H8	2.1080	2.2401	1.0976	2.8386	3.0526	2.4789	1.7829		3.3311	3.7783
H9	2.1080	2.2401	2.8386	1.0976	3.0526	2.4789	3.7783	3.3311		1.7829
H10	2.1080	2.2401	2.8386	1.0976	2.4789	3.0526	3.3311	3.7783	1.7829

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	92.109	O1	C3	H7	112.002
O1	C3	H8	112.002	O1	C4	C2	92.109
O1	C4	H9	112.002	O1	C4	H10	112.002
C2	C3	H7	115.660	C2	C3	H8	115.660
C2	C4	H9	115.660	C2	C4	H10	115.660
C3	O1	C4	91.591	C3	C2	C4	84.190
C3	C2	H5	115.453	C3	C2	H6	115.453
C4	C2	H5	115.453	C4	C2	H6	115.453
H5	C2	H6	109.215	H7	C3	H8	108.630
H9	C4	H10	108.630

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	O	-0.518
2	C	-0.353
3	C	0.051
4	C	0.051
5	H	0.142
6	H	0.142
7	H	0.121
8	H	0.121
9	H	0.121
10	H	0.121

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	-1.972	1.972
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.952	0.000	0.000
y	0.000	-22.656	0.000
z	0.000	0.000	-27.343

Traceless
	x	y	z
x	1.048	0.000	0.000
y	0.000	2.991	0.000
z	0.000	0.000	-4.039

Polar
3z²-r²	-8.079
x²-y²	-1.295
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	4.693	0.000	0.000
y	0.000	5.611	0.000
z	0.000	0.000	4.500

<r²> (average value of r²) Å²

<r²>	65.890
(<r²>)^1/2	8.117

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-192.903931
Energy at 298.15K	-192.911123
HF Energy	-192.903931
Nuclear repulsion energy	128.562600

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3030	26.89
2	A'	3115	2972	23.86
3	A'	3089	2948	90.28
4	A'	3051	2911	1.87
5	A'	1561	1490	0.02
6	A'	1501	1432	2.56
7	A'	1399	1335	3.86
8	A'	1204	1149	0.93
9	A'	1158	1105	1.82
10	A'	1082	1032	8.40
11	A'	966	921	27.20
12	A'	818	780	3.39
13	A'	770	735	0.40
14	A'	35	34	2.60
15	A"	3090	2948	0.00
16	A"	3039	2900	159.50
17	A"	1529	1459	3.96
18	A"	1322	1261	0.14
19	A"	1272	1214	10.22
20	A"	1243	1186	0.00
21	A"	1176	1122	0.00
22	A"	1090	1040	107.11
23	A"	972	928	4.12
24	A"	845	806	0.00

Unscaled Zero Point Vibrational Energy (zpe) 19248.9 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 18369.3 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/6-31G**

A	B	C
0.40735	0.39491	0.22637

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

Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.001	-1.066	0.000
C2	0.000	1.073	0.000
C3	0.000	-0.066	1.029
C4	0.000	-0.066	-1.029
H5	0.890	1.705	0.000
H6	-0.890	1.705	0.000
H7	0.892	-0.131	1.665
H8	-0.891	-0.131	1.666
H9	0.892	-0.131	-1.665
H10	-0.891	-0.131	-1.666

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1390	1.4350	1.4350	2.9111	2.9102	2.1081	2.1081	2.1081	2.1081
C2	2.1390		1.5345	1.5345	1.0916	1.0916	2.2399	2.2402	2.2399	2.2402
C3	1.4350	1.5345		2.0575	2.2331	2.2329	1.0976	1.0975	2.8384	2.8392
C4	1.4350	1.5345	2.0575		2.2331	2.2329	2.8384	2.8392	1.0976	1.0975
H5	2.9111	1.0916	2.2331	2.2331		1.7797	2.4788	3.0525	2.4788	3.0525
H6	2.9102	1.0916	2.2329	2.2329	1.7797		3.0526	2.4790	3.0526	2.4790
H7	2.1081	2.2399	1.0976	2.8384	2.4788	3.0526		1.7830	3.3301	3.7784
H8	2.1081	2.2402	1.0975	2.8392	3.0525	2.4790	1.7830		3.7784	3.3324
H9	2.1081	2.2399	2.8384	1.0976	2.4788	3.0526	3.3301	3.7784		1.7830
H10	2.1081	2.2402	2.8392	1.0975	3.0525	2.4790	3.7784	3.3324	1.7830

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	92.101	O1	C3	H7	112.006
O1	C3	H8	112.004	O1	C4	C2	92.101
O1	C4	H9	112.006	O1	C4	H10	112.004
C2	C3	H7	115.648	C2	C3	H8	115.669
C2	C4	H9	115.648	C2	C4	H10	115.669
C3	O1	C4	91.601	C3	C2	C4	84.197
C3	C2	H5	115.459	C3	C2	H6	115.448
C4	C2	H5	115.459	C4	C2	H6	115.448
H5	C2	H6	109.209	H7	C3	H8	108.634
H9	C4	H10	108.634

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	O	-0.518
2	C	-0.353
3	C	0.051
4	C	0.051
5	H	0.142
6	H	0.142
7	H	0.121
8	H	0.121
9	H	0.121
10	H	0.121

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

	x	y	z	Total
	0.002	1.972	0.000	1.972
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.952	-0.002	0.000
y	-0.002	-27.343	0.000
z	0.000	0.000	-22.656

Traceless
	x	y	z
x	1.048	-0.002	0.000
y	-0.002	-4.040	0.000
z	0.000	0.000	2.992

Polar
3z²-r²	5.984
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	4.693	0.000	0.000
y	0.000	4.499	0.000
z	0.000	0.000	5.612

<r²> (average value of r²) Å²

<r²>	65.891
(<r²>)^1/2	8.117

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)