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 HF/6-31G(2df,p)

	hartrees
Energy at 0K	-191.931253
Energy at 298.15K	-191.938699
HF Energy	-191.931253
Nuclear repulsion energy	129.489094

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 HF/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3224	2919	30.32
2	A₁	3184	2883	7.19
3	A₁	1675	1517	0.00
4	A₁	1615	1462	2.07
5	A₁	1519	1376	9.52
6	A₁	1141	1033	20.32
7	A₁	1022	926	27.61
8	A₁	898	813	5.74
9	A₂	3220	2916	0.00
10	A₂	1333	1207	0.00
11	A₂	1267	1147	0.00
12	A₂	891	807	0.00
13	B₁	3275	2966	60.40
14	B₁	3219	2915	79.32
15	B₁	1309	1185	0.00
16	B₁	1262	1143	5.76
17	B₁	816	739	0.05
18	B₁	91	82	4.36
19	B₂	3175	2875	168.89
20	B₂	1645	1489	4.66
21	B₂	1438	1303	0.23
22	B₂	1383	1252	5.03
23	B₂	1166	1056	129.09
24	B₂	999	905	1.54

Unscaled Zero Point Vibrational Energy (zpe) 20383.2 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 18457.0 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 HF/6-31G(2df,p)

A	B	C
0.41085	0.40178	0.22917

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.048
C2	0.000	0.000	-1.072
C3	0.000	1.027	0.073
C4	0.000	-1.027	0.073
H5	0.882	0.000	-1.698
H6	-0.882	0.000	-1.698
H7	0.883	1.654	0.143
H8	-0.883	1.654	0.143
H9	-0.883	-1.654	0.143
H10	0.883	-1.654	0.143

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1199	1.4160	1.4160	2.8844	2.8844	2.0815	2.0815	2.0815	2.0815
C2	2.1199		1.5375	1.5375	1.0820	1.0820	2.2343	2.2343	2.2343	2.2343
C3	1.4160	1.5375		2.0532	2.2290	2.2290	1.0855	1.0855	2.8229	2.8229
C4	1.4160	1.5375	2.0532		2.2290	2.2290	2.8229	2.8229	1.0855	1.0855
H5	2.8844	1.0820	2.2290	2.2290		1.7647	2.4751	3.0404	3.0404	2.4751
H6	2.8844	1.0820	2.2290	2.2290	1.7647		3.0404	2.4751	2.4751	3.0404
H7	2.0815	2.2343	1.0855	2.8229	2.4751	3.0404		1.7666	3.7494	3.3072
H8	2.0815	2.2343	1.0855	2.8229	3.0404	2.4751	1.7666		3.3072	3.7494
H9	2.0815	2.2343	2.8229	1.0855	3.0404	2.4751	3.7494	3.3072		1.7666
H10	2.0815	2.2343	2.8229	1.0855	2.4751	3.0404	3.3072	3.7494	1.7666

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.643	O1	C3	H7	111.949
O1	C3	H8	111.949	O1	C4	C2	91.643
O1	C4	H9	111.949	O1	C4	H10	111.949
C2	C3	H7	115.739	C2	C3	H8	115.739
C2	C4	H9	115.739	C2	C4	H10	115.739
C3	O1	C4	92.935	C3	C2	C4	83.778
C3	C2	H5	115.522	C3	C2	H6	115.522
C4	C2	H5	115.522	C4	C2	H6	115.522
H5	C2	H6	109.271	H7	C3	H8	108.919
H9	C4	H10	108.919

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	O	-0.478
2	C	-0.329
3	C	0.016
4	C	0.016
5	H	0.140
6	H	0.140
7	H	0.124
8	H	0.124
9	H	0.124
10	H	0.124

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	-1.971	1.971
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.003	0.000	0.000
y	0.000	-22.683	0.000
z	0.000	0.000	-27.660

Traceless
	x	y	z
x	1.169	0.000	0.000
y	0.000	3.149	0.000
z	0.000	0.000	-4.317

Polar
3z²-r²	-8.634
x²-y²	-1.320
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	4.616	0.000	0.000
y	0.000	5.451	0.000
z	0.000	0.000	4.547

<r²> (average value of r²) Å²

<r²>	65.335
(<r²>)^1/2	8.083

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-191.931253
Energy at 298.15K	-191.938700
HF Energy	-191.931253
Nuclear repulsion energy	129.485600

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 HF/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3275	2966	60.14
2	A'	3224	2919	30.38
3	A'	3219	2914	79.59
4	A'	3184	2883	7.16
5	A'	1675	1517	0.00
6	A'	1615	1462	2.08
7	A'	1519	1376	9.54
8	A'	1309	1185	0.00
9	A'	1262	1143	5.75
10	A'	1141	1033	20.37
11	A'	1022	926	27.58
12	A'	898	813	5.72
13	A'	816	739	0.05
14	A'	92	83	4.36
15	A"	3220	2916	0.00
16	A"	3174	2874	168.96
17	A"	1645	1489	4.68
18	A"	1438	1302	0.22
19	A"	1383	1252	5.05
20	A"	1333	1207	0.00
21	A"	1267	1147	0.00
22	A"	1166	1056	129.07
23	A"	999	904	1.54
24	A"	891	807	0.00

Unscaled Zero Point Vibrational Energy (zpe) 20382.8 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 18456.6 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 HF/6-31G(2df,p)

A	B	C
0.41087	0.40171	0.22915

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	-1.048	0.000
C2	-0.000	1.072	0.000
C3	-0.000	-0.073	1.027
C4	-0.000	-0.073	-1.027
H5	0.882	1.698	0.000
H6	-0.882	1.698	0.000
H7	0.883	-0.143	1.654
H8	-0.884	-0.143	1.653
H9	0.883	-0.143	-1.654
H10	-0.884	-0.143	-1.653

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1202	1.4160	1.4160	2.8844	2.8848	2.0817	2.0817	2.0817	2.0817
C2	2.1202		1.5377	1.5377	1.0820	1.0820	2.2345	2.2339	2.2345	2.2339
C3	1.4160	1.5377		2.0531	2.2291	2.2292	1.0855	1.0855	2.8233	2.8225
C4	1.4160	1.5377	2.0531		2.2291	2.2292	2.8233	2.8225	1.0855	1.0855
H5	2.8844	1.0820	2.2291	2.2291		1.7648	2.4754	3.0401	2.4754	3.0401
H6	2.8848	1.0820	2.2292	2.2292	1.7648		3.0404	2.4746	3.0404	2.4746
H7	2.0817	2.2345	1.0855	2.8233	2.4754	3.0404		1.7664	3.3084	3.7496
H8	2.0817	2.2339	1.0855	2.8225	3.0401	2.4746	1.7664		3.7496	3.3064
H9	2.0817	2.2345	2.8233	1.0855	2.4754	3.0404	3.3084	3.7496		1.7664
H10	2.0817	2.2339	2.8225	1.0855	3.0401	2.4746	3.7496	3.3064	1.7664

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.654	O1	C3	H7	111.971
O1	C3	H8	111.973	O1	C4	C2	91.654
O1	C4	H9	111.971	O1	C4	H10	111.973
C2	C3	H7	115.747	C2	C3	H8	115.697
C2	C4	H9	115.747	C2	C4	H10	115.697
C3	O1	C4	92.931	C3	C2	C4	83.762
C3	C2	H5	115.521	C3	C2	H6	115.525
C4	C2	H5	115.521	C4	C2	H6	115.525
H5	C2	H6	109.279	H7	C3	H8	108.905
H9	C4	H10	108.905

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	O	-0.478
2	C	-0.329
3	C	0.016
4	C	0.016
5	H	0.140
6	H	0.140
7	H	0.124
8	H	0.124
9	H	0.124
10	H	0.124

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

	x	y	z	Total
	-0.001	1.971	0.000	1.971
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.004	0.000	0.000
y	0.000	-27.661	0.000
z	0.000	0.000	-22.684

Traceless
	x	y	z
x	1.168	0.000	0.000
y	0.000	-4.317	0.000
z	0.000	0.000	3.149

Polar
3z²-r²	6.298
x²-y²	3.657
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	4.616	-0.000	0.000
y	-0.000	4.548	0.000
z	0.000	0.000	5.451

<r²> (average value of r²) Å²

<r²>	65.339
(<r²>)^1/2	8.083

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: HF/6-31G(2df,p)

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: HF/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)