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 PBE1PBE/6-311G*

	hartrees
Energy at 0K	-192.922072
Energy at 298.15K	-192.929353
HF Energy	-192.922072
Nuclear repulsion energy	128.701433

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 PBE1PBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3102	2973	30.57
2	A₁	3049	2923	2.90
3	A₁	1563	1498	0.01
4	A₁	1504	1442	5.32
5	A₁	1403	1345	2.54
6	A₁	1082	1037	9.75
7	A₁	966	925	31.53
8	A₁	824	790	3.73
9	A₂	3088	2959	0.00
10	A₂	1252	1200	0.00
11	A₂	1184	1134	0.00
12	A₂	850	814	0.00
13	B₁	3160	3029	42.27
14	B₁	3086	2958	92.54
15	B₁	1212	1162	0.29
16	B₁	1167	1119	2.97
17	B₁	772	740	0.26
18	B₁	75	72	2.52
19	B₂	3039	2912	174.88
20	B₂	1533	1469	1.31
21	B₂	1330	1275	0.16
22	B₂	1276	1223	14.14
23	B₂	1082	1037	106.16
24	B₂	973	933	3.90

Unscaled Zero Point Vibrational Energy (zpe) 19284.8 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 18484.4 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 PBE1PBE/6-311G*

A	B	C
0.40841	0.39550	0.22692

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

Geometric Data calculated at PBE1PBE/6-311G*

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	-1.072
C3	0.000	1.028	0.065
C4	0.000	-1.028	0.065
H5	0.890	0.000	-1.703
H6	-0.890	0.000	-1.703
H7	0.892	1.660	0.134
H8	-0.892	1.660	0.134
H9	-0.892	-1.660	0.134
H10	0.892	-1.660	0.134

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1371	1.4337	1.4337	2.9077	2.9077	2.1022	2.1022	2.1022	2.1022
C2	2.1371		1.5332	1.5332	1.0908	1.0908	2.2381	2.2381	2.2381	2.2381
C3	1.4337	1.5332		2.0557	2.2307	2.2307	1.0959	1.0959	2.8334	2.8334
C4	1.4337	1.5332	2.0557		2.2307	2.2307	2.8334	2.8334	1.0959	1.0959
H5	2.9077	1.0908	2.2307	2.2307		1.7795	2.4767	3.0512	3.0512	2.4767
H6	2.9077	1.0908	2.2307	2.2307	1.7795		3.0512	2.4767	2.4767	3.0512
H7	2.1022	2.2381	1.0959	2.8334	2.4767	3.0512		1.7845	3.7700	3.3210
H8	2.1022	2.2381	1.0959	2.8334	3.0512	2.4767	1.7845		3.3210	3.7700
H9	2.1022	2.2381	2.8334	1.0959	3.0512	2.4767	3.7700	3.3210		1.7845
H10	2.1022	2.2381	2.8334	1.0959	2.4767	3.0512	3.3210	3.7700	1.7845

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	92.100	O1	C3	H7	111.712
O1	C3	H8	111.712	O1	C4	C2	92.100
O1	C4	H9	111.712	O1	C4	H10	111.712
C2	C3	H7	115.703	C2	C3	H8	115.703
C2	C4	H9	115.703	C2	C4	H10	115.703
C3	O1	C4	91.600	C3	C2	C4	84.200
C3	C2	H5	115.421	C3	C2	H6	115.421
C4	C2	H5	115.421	C4	C2	H6	115.421
H5	C2	H6	109.305	H7	C3	H8	109.005
H9	C4	H10	109.005

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	O	-0.341
2	C	-0.590
3	C	-0.176
4	C	-0.176
5	H	0.235
6	H	0.235
7	H	0.203
8	H	0.203
9	H	0.203
10	H	0.203

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	-1.960	1.960
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.032	0.000	0.000
y	0.000	-22.990	0.000
z	0.000	0.000	-27.792

Traceless
	x	y	z
x	1.359	0.000	0.000
y	0.000	2.922	0.000
z	0.000	0.000	-4.281

Polar
3z²-r²	-8.563
x²-y²	-1.042
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	4.783	0.000	0.000
y	0.000	5.789	0.000
z	0.000	0.000	4.753

<r²> (average value of r²) Å²

<r²>	65.946
(<r²>)^1/2	8.121

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBE1PBE/6-311G*

	hartrees
Energy at 0K	-192.922072
Energy at 298.15K	-192.929353
HF Energy	-192.922072
Nuclear repulsion energy	128.701779

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 PBE1PBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3028	42.32
2	A'	3102	2973	30.56
3	A'	3086	2958	92.47
4	A'	3049	2923	2.90
5	A'	1563	1498	0.01
6	A'	1504	1442	5.32
7	A'	1403	1345	2.54
8	A'	1212	1162	0.29
9	A'	1167	1119	2.97
10	A'	1082	1037	9.76
11	A'	966	926	31.53
12	A'	824	790	3.73
13	A'	772	740	0.26
14	A'	75	72	2.52
15	A"	3088	2959	0.00
16	A"	3039	2912	174.87
17	A"	1533	1469	1.31
18	A"	1330	1275	0.16
19	A"	1276	1223	14.15
20	A"	1252	1200	0.00
21	A"	1184	1134	0.00
22	A"	1082	1037	106.17
23	A"	973	933	3.89
24	A"	850	814	0.00

Unscaled Zero Point Vibrational Energy (zpe) 19284.8 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 18484.5 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 PBE1PBE/6-311G*

A	B	C
0.40843	0.39548	0.22692

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

Geometric Data calculated at PBE1PBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.001	-1.065	0.000
C2	0.000	1.072	0.000
C3	0.000	-0.065	1.028
C4	0.000	-0.065	-1.028
H5	0.890	1.704	0.000
H6	-0.890	1.703	0.000
H7	0.893	-0.135	1.660
H8	-0.891	-0.134	1.661
H9	0.893	-0.135	-1.660
H10	-0.891	-0.134	-1.661

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1372	1.4337	1.4337	2.9084	2.9071	2.1021	2.1022	2.1021	2.1022
C2	2.1372		1.5332	1.5332	1.0908	1.0908	2.2380	2.2381	2.2380	2.2381
C3	1.4337	1.5332		2.0557	2.2309	2.2307	1.0959	1.0959	2.8328	2.8338
C4	1.4337	1.5332	2.0557		2.2309	2.2307	2.8328	2.8338	1.0959	1.0959
H5	2.9084	1.0908	2.2309	2.2309		1.7794	2.4768	3.0510	2.4768	3.0510
H6	2.9071	1.0908	2.2307	2.2307	1.7794		3.0513	2.4766	3.0513	2.4766
H7	2.1021	2.2380	1.0959	2.8328	2.4768	3.0513		1.7845	3.3193	3.7699
H8	2.1022	2.2381	1.0959	2.8338	3.0510	2.4766	1.7845		3.7699	3.3223
H9	2.1021	2.2380	2.8328	1.0959	2.4768	3.0513	3.3193	3.7699		1.7845
H10	2.1022	2.2381	2.8338	1.0959	3.0510	2.4766	3.7699	3.3223	1.7845

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	92.103	O1	C3	H7	111.709
O1	C3	H8	111.712	O1	C4	C2	92.103
O1	C4	H9	111.709	O1	C4	H10	111.712
C2	C3	H7	115.694	C2	C3	H8	115.706
C2	C4	H9	115.694	C2	C4	H10	115.706
C3	O1	C4	91.599	C3	C2	C4	84.196
C3	C2	H5	115.434	C3	C2	H6	115.411
C4	C2	H5	115.434	C4	C2	H6	115.411
H5	C2	H6	109.301	H7	C3	H8	109.011
H9	C4	H10	109.011

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	O	-0.341
2	C	-0.590
3	C	-0.176
4	C	-0.176
5	H	0.235
6	H	0.235
7	H	0.203
8	H	0.203
9	H	0.203
10	H	0.203

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

	x	y	z	Total
	0.002	1.960	0.000	1.960
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.032	-0.004	0.000
y	-0.004	-27.792	0.000
z	0.000	0.000	-22.990

Traceless
	x	y	z
x	1.359	-0.004	0.000
y	-0.004	-4.281	0.000
z	0.000	0.000	2.922

Polar
3z²-r²	5.843
x²-y²	3.760
xy	-0.004
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	4.783	0.000	0.000
y	0.000	4.753	0.000
z	0.000	0.000	5.788

<r²> (average value of r²) Å²

<r²>	65.946
(<r²>)^1/2	8.121

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: PBE1PBE/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: PBE1PBE/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)