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/TZVP

	hartrees
Energy at 0K	-192.963197
Energy at 298.15K	-192.970464
HF Energy	-192.963197
Nuclear repulsion energy	128.616411

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3103	2979	24.95
2	A₁	3048	2926	1.00
3	A₁	1546	1485	0.00
4	A₁	1494	1434	5.27
5	A₁	1397	1341	1.36
6	A₁	1069	1026	8.79
7	A₁	954	916	33.29
8	A₁	818	785	2.99
9	A₂	3087	2964	0.00
10	A₂	1243	1193	0.00
11	A₂	1177	1130	0.00
12	A₂	845	811	0.00
13	B₁	3161	3035	28.86
14	B₁	3086	2963	72.68
15	B₁	1207	1158	0.39
16	B₁	1162	1116	2.13
17	B₁	774	744	0.26
18	B₁	69	66	3.29
19	B₂	3038	2917	154.23
20	B₂	1516	1456	0.81
21	B₂	1338	1285	1.10
22	B₂	1279	1228	17.33
23	B₂	1065	1022	103.17
24	B₂	967	929	5.13

Unscaled Zero Point Vibrational Energy (zpe) 19221.0 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 18454.1 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/TZVP

A	B	C
0.40768	0.39513	0.22654

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

Geometric Data calculated at HSEh1PBE/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.067
C2	0.000	0.000	-1.072
C3	0.000	1.030	0.064
C4	0.000	-1.030	0.064
H5	0.890	0.000	-1.700
H6	-0.890	0.000	-1.700
H7	0.892	1.660	0.131
H8	-0.892	1.660	0.131
H9	-0.892	-1.660	0.131
H10	0.892	-1.660	0.131

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1392	1.4377	1.4377	2.9070	2.9070	2.1044	2.1044	2.1044	2.1044
C2	2.1392		1.5329	1.5329	1.0891	1.0891	2.2356	2.2356	2.2356	2.2356
C3	1.4377	1.5329		2.0591	2.2278	2.2278	1.0942	1.0942	2.8345	2.8345
C4	1.4377	1.5329	2.0591		2.2278	2.2278	2.8345	2.8345	1.0942	1.0942
H5	2.9070	1.0891	2.2278	2.2278		1.7791	2.4717	3.0467	3.0467	2.4717
H6	2.9070	1.0891	2.2278	2.2278	1.7791		3.0467	2.4717	2.4717	3.0467
H7	2.1044	2.2356	1.0942	2.8345	2.4717	3.0467		1.7834	3.7690	3.3204
H8	2.1044	2.2356	1.0942	2.8345	3.0467	2.4717	1.7834		3.3204	3.7690
H9	2.1044	2.2356	2.8345	1.0942	3.0467	2.4717	3.7690	3.3204		1.7834
H10	2.1044	2.2356	2.8345	1.0942	2.4717	3.0467	3.3204	3.7690	1.7834

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	92.074	O1	C3	H7	111.711
O1	C3	H8	111.711	O1	C4	C2	92.074
O1	C4	H9	111.711	O1	C4	H10	111.711
C2	C3	H7	115.629	C2	C3	H8	115.629
C2	C4	H9	115.629	C2	C4	H10	115.629
C3	O1	C4	91.464	C3	C2	C4	84.388
C3	C2	H5	115.306	C3	C2	H6	115.306
C4	C2	H5	115.306	C4	C2	H6	115.306
H5	C2	H6	109.525	H7	C3	H8	109.153
H9	C4	H10	109.153

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/TZVP Charges (e)

Number	Element	Mulliken
1	O	-0.214
2	C	-0.243
3	C	-0.125
4	C	-0.125
5	H	0.141
6	H	0.141
7	H	0.106
8	H	0.106
9	H	0.106
10	H	0.106

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	-2.065	2.065
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.168	0.000	0.000
y	0.000	-23.026	0.000
z	0.000	0.000	-28.025

Traceless
	x	y	z
x	1.358	0.000	0.000
y	0.000	3.070	0.000
z	0.000	0.000	-4.428

Polar
3z²-r²	-8.857
x²-y²	-1.142
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	5.102	0.000	0.000
y	0.000	6.124	0.000
z	0.000	0.000	5.159

<r²> (average value of r²) Å²

<r²>	66.074
(<r²>)^1/2	8.129

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HSEh1PBE/TZVP

	hartrees
Energy at 0K	-192.963197
Energy at 298.15K	-192.970464
HF Energy	-192.963197
Nuclear repulsion energy	128.617684

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3035	28.93
2	A'	3102	2979	24.96
3	A'	3086	2963	72.64
4	A'	3048	2926	1.00
5	A'	1546	1485	0.00
6	A'	1494	1434	5.27
7	A'	1397	1341	1.36
8	A'	1207	1158	0.39
9	A'	1162	1116	2.13
10	A'	1069	1026	8.80
11	A'	954	916	33.28
12	A'	818	785	2.99
13	A'	774	744	0.26
14	A'	69	66	3.29
15	A"	3087	2964	0.00
16	A"	3038	2917	154.24
17	A"	1516	1456	0.81
18	A"	1338	1285	1.11
19	A"	1279	1228	17.31
20	A"	1243	1193	0.00
21	A"	1177	1130	0.00
22	A"	1065	1022	103.19
23	A"	968	929	5.12
24	A"	845	811	0.00

Unscaled Zero Point Vibrational Energy (zpe) 19221.1 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 18454.2 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/TZVP

A	B	C
0.40767	0.39516	0.22655

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

Geometric Data calculated at HSEh1PBE/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	-1.067	0.000
C2	-0.000	1.072	0.000
C3	-0.000	-0.064	1.030
C4	-0.000	-0.064	-1.030
H5	0.889	1.700	0.000
H6	-0.890	1.700	0.000
H7	0.891	-0.131	1.661
H8	-0.892	-0.131	1.660
H9	0.891	-0.131	-1.661
H10	-0.892	-0.131	-1.660

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1391	1.4377	1.4377	2.9069	2.9072	2.1044	2.1044	2.1044	2.1044
C2	2.1391		1.5329	1.5329	1.0891	1.0891	2.2356	2.2355	2.2356	2.2355
C3	1.4377	1.5329		2.0591	2.2279	2.2278	1.0942	1.0942	2.8347	2.8343
C4	1.4377	1.5329	2.0591		2.2279	2.2278	2.8347	2.8343	1.0942	1.0942
H5	2.9069	1.0891	2.2279	2.2279		1.7790	2.4718	3.0467	2.4718	3.0467
H6	2.9072	1.0891	2.2278	2.2278	1.7790		3.0465	2.4716	3.0465	2.4716
H7	2.1044	2.2356	1.0942	2.8347	2.4718	3.0465		1.7834	3.3210	3.7691
H8	2.1044	2.2355	1.0942	2.8343	3.0467	2.4716	1.7834		3.7691	3.3199
H9	2.1044	2.2356	2.8347	1.0942	2.4718	3.0465	3.3210	3.7691		1.7834
H10	2.1044	2.2355	2.8343	1.0942	3.0467	2.4716	3.7691	3.3199	1.7834

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	92.070	O1	C3	H7	111.720
O1	C3	H8	111.717	O1	C4	C2	92.070
O1	C4	H9	111.720	O1	C4	H10	111.717
C2	C3	H7	115.625	C2	C3	H8	115.620
C2	C4	H9	115.625	C2	C4	H10	115.620
C3	O1	C4	91.470	C3	C2	C4	84.390
C3	C2	H5	115.313	C3	C2	H6	115.309
C4	C2	H5	115.313	C4	C2	H6	115.309
H5	C2	H6	109.511	H7	C3	H8	109.154
H9	C4	H10	109.154

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/TZVP Charges (e)

Number	Element	Mulliken
1	O	-0.214
2	C	-0.243
3	C	-0.125
4	C	-0.125
5	H	0.141
6	H	0.141
7	H	0.106
8	H	0.106
9	H	0.106
10	H	0.106

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

	x	y	z	Total
	-0.001	2.065	0.000	2.065
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.168	0.002	0.000
y	0.002	-28.025	0.000
z	0.000	0.000	-23.026

Traceless
	x	y	z
x	1.357	0.002	0.000
y	0.002	-4.428	0.000
z	0.000	0.000	3.070

Polar
3z²-r²	6.141
x²-y²	3.857
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	5.102	0.000	0.000
y	0.000	5.159	0.000
z	0.000	0.000	6.124

<r²> (average value of r²) Å²

<r²>	66.073
(<r²>)^1/2	8.129

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: HSEh1PBE/TZVP

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/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)