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/6-31G*

	hartrees
Energy at 0K	-192.880732
Energy at 298.15K	-192.887935
HF Energy	-192.880732
Nuclear repulsion energy	128.587818

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3123	2968	23.34
2	A₁	3063	2911	2.17
3	A₁	1578	1499	0.01
4	A₁	1517	1442	2.67
5	A₁	1407	1337	4.11
6	A₁	1087	1033	8.38
7	A₁	971	923	27.53
8	A₁	819	778	3.34
9	A₂	3100	2946	0.00
10	A₂	1251	1188	0.00
11	A₂	1182	1123	0.00
12	A₂	849	807	0.00
13	B₁	3181	3023	28.61
14	B₁	3100	2946	90.39
15	B₁	1211	1151	1.03
16	B₁	1164	1106	1.85
17	B₁	776	737	0.37
18	B₁	40	38	2.61
19	B₂	3052	2900	157.00
20	B₂	1546	1469	4.17
21	B₂	1328	1262	0.23
22	B₂	1279	1216	11.20
23	B₂	1097	1042	107.29
24	B₂	977	928	3.66

Unscaled Zero Point Vibrational Energy (zpe) 19348.7 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 18387.1 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 PBE1PBE/6-31G*

A	B	C
0.40781	0.39475	0.22651

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

Geometric Data calculated at PBE1PBE/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	1.028	0.066
C4	0.000	-1.028	0.066
H5	0.891	0.000	-1.706
H6	-0.891	0.000	-1.706
H7	0.892	1.664	0.133
H8	-0.892	1.664	0.133
H9	-0.892	-1.664	0.133
H10	0.892	-1.664	0.133

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1392	1.4339	1.4339	2.9112	2.9112	2.1061	2.1061	2.1061	2.1061
C2	2.1392		1.5347	1.5347	1.0925	1.0925	2.2409	2.2409	2.2409	2.2409
C3	1.4339	1.5347		2.0560	2.2338	2.2338	1.0979	1.0979	2.8370	2.8370
C4	1.4339	1.5347	2.0560		2.2338	2.2338	2.8370	2.8370	1.0979	1.0979
H5	2.9112	1.0925	2.2338	2.2338		1.7817	2.4802	3.0547	3.0547	2.4802
H6	2.9112	1.0925	2.2338	2.2338	1.7817		3.0547	2.4802	2.4802	3.0547
H7	2.1061	2.2409	1.0979	2.8370	2.4802	3.0547		1.7846	3.7767	3.3285
H8	2.1061	2.2409	1.0979	2.8370	3.0547	2.4802	1.7846		3.3285	3.7767
H9	2.1061	2.2409	2.8370	1.0979	3.0547	2.4802	3.7767	3.3285		1.7846
H10	2.1061	2.2409	2.8370	1.0979	2.4802	3.0547	3.3285	3.7767	1.7846

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	92.145	O1	C3	H7	111.892
O1	C3	H8	111.892	O1	C4	C2	92.145
O1	C4	H9	111.892	O1	C4	H10	111.892
C2	C3	H7	115.690	C2	C3	H8	115.690
C2	C4	H9	115.690	C2	C4	H10	115.690
C3	O1	C4	91.603	C3	C2	C4	84.107
C3	C2	H5	115.454	C3	C2	H6	115.454
C4	C2	H5	115.454	C4	C2	H6	115.454
H5	C2	H6	109.266	H7	C3	H8	108.720
H9	C4	H10	108.720

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.500
2	C	-0.433
3	C	-0.046
4	C	-0.046
5	H	0.185
6	H	0.185
7	H	0.164
8	H	0.164
9	H	0.164
10	H	0.164

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	-1.977	1.977
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.920	0.000	0.000
y	0.000	-22.680	0.000
z	0.000	0.000	-27.359

Traceless
	x	y	z
x	1.100	0.000	0.000
y	0.000	2.959	0.000
z	0.000	0.000	-4.059

Polar
3z²-r²	-8.118
x²-y²	-1.240
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	4.630	0.000	0.000
y	0.000	5.528	0.000
z	0.000	0.000	4.429

<r²> (average value of r²) Å²

<r²>	65.872
(<r²>)^1/2	8.116

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBE1PBE/6-31G*

	hartrees
Energy at 0K	-192.880732
Energy at 298.15K	-192.887935
HF Energy	-192.880732
Nuclear repulsion energy	128.587600

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3181	3023	28.68
2	A'	3123	2968	23.35
3	A'	3100	2946	90.30
4	A'	3063	2911	2.17
5	A'	1578	1499	0.01
6	A'	1517	1442	2.67
7	A'	1407	1337	4.11
8	A'	1211	1151	1.03
9	A'	1164	1106	1.85
10	A'	1087	1033	8.37
11	A'	971	923	27.54
12	A'	819	778	3.34
13	A'	776	737	0.37
14	A'	40	38	2.61
15	A"	3101	2946	0.00
16	A"	3052	2900	156.97
17	A"	1546	1469	4.16
18	A"	1328	1262	0.23
19	A"	1279	1216	11.19
20	A"	1251	1188	0.00
21	A"	1182	1123	0.00
22	A"	1097	1042	107.27
23	A"	977	928	3.66
24	A"	849	807	0.00

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/6-31G*

A	B	C
0.40782	0.39474	0.22651

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

Geometric Data calculated at PBE1PBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	-1.066	0.000
C2	-0.000	1.073	0.000
C3	0.000	-0.066	1.028
C4	0.000	-0.066	-1.028
H5	0.891	1.706	0.000
H6	-0.891	1.706	0.000
H7	0.892	-0.133	1.664
H8	-0.892	-0.133	1.664
H9	0.892	-0.133	-1.664
H10	-0.892	-0.133	-1.664

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1392	1.4339	1.4339	2.9113	2.9111	2.1061	2.1061	2.1061	2.1061
C2	2.1392		1.5347	1.5347	1.0925	1.0925	2.2409	2.2409	2.2409	2.2409
C3	1.4339	1.5347		2.0560	2.2339	2.2338	1.0979	1.0979	2.8370	2.8370
C4	1.4339	1.5347	2.0560		2.2339	2.2338	2.8370	2.8370	1.0979	1.0979
H5	2.9113	1.0925	2.2339	2.2339		1.7816	2.4802	3.0546	2.4802	3.0546
H6	2.9111	1.0925	2.2338	2.2338	1.7816		3.0546	2.4801	3.0546	2.4801
H7	2.1061	2.2409	1.0979	2.8370	2.4802	3.0546		1.7846	3.3283	3.7766
H8	2.1061	2.2409	1.0979	2.8370	3.0546	2.4801	1.7846		3.7766	3.3284
H9	2.1061	2.2409	2.8370	1.0979	2.4802	3.0546	3.3283	3.7766		1.7846
H10	2.1061	2.2409	2.8370	1.0979	3.0546	2.4801	3.7766	3.3284	1.7846

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	92.145	O1	C3	H7	111.892
O1	C3	H8	111.891	O1	C4	C2	92.145
O1	C4	H9	111.892	O1	C4	H10	111.891
C2	C3	H7	115.688	C2	C3	H8	115.686
C2	C4	H9	115.688	C2	C4	H10	115.686
C3	O1	C4	91.602	C3	C2	C4	84.108
C3	C2	H5	115.459	C3	C2	H6	115.452
C4	C2	H5	115.459	C4	C2	H6	115.452
H5	C2	H6	109.259	H7	C3	H8	108.726
H9	C4	H10	108.726

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.500
2	C	-0.433
3	C	-0.046
4	C	-0.046
5	H	0.185
6	H	0.185
7	H	0.164
8	H	0.164
9	H	0.164
10	H	0.164

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

	x	y	z	Total
	0.000	1.977	0.000	1.977
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.920	0.000	0.000
y	0.000	-27.359	0.000
z	0.000	0.000	-22.680

Traceless
	x	y	z
x	1.100	0.000	0.000
y	0.000	-4.059	0.000
z	0.000	0.000	2.959

Polar
3z²-r²	5.918
x²-y²	3.439
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	4.630	0.000	0.000
y	0.000	4.429	0.000
z	0.000	0.000	5.528

<r²> (average value of r²) Å²

<r²>	65.872
(<r²>)^1/2	8.116

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: PBE1PBE/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: PBE1PBE/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)