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 BLYP/6-31G*

	hartrees
Energy at 0K	-193.018470
Energy at 298.15K	-193.025580
HF Energy	-193.018470
Nuclear repulsion energy	126.645540

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 BLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3010	2986	32.09
2	A₁	2946	2922	1.87
3	A₁	1535	1522	0.03
4	A₁	1483	1471	0.69
5	A₁	1353	1342	5.45
6	A₁	1009	1001	3.53
7	A₁	881	874	24.27
8	A₁	785	779	3.59
9	A₂	2972	2948	0.00
10	A₂	1211	1202	0.00
11	A₂	1131	1122	0.00
12	A₂	826	820	0.00
13	B₁	3059	3034	40.83
14	B₁	2971	2947	111.23
15	B₁	1168	1159	1.56
16	B₁	1112	1103	0.52
17	B₁	755	749	0.16
18	B₁	56	56	1.91
19	B₂	2934	2910	181.84
20	B₂	1504	1492	8.49
21	B₂	1278	1268	1.17
22	B₂	1234	1224	5.21
23	B₂	981	973	90.59
24	B₂	917	909	12.27

Unscaled Zero Point Vibrational Energy (zpe) 18555.2 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 18404.9 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 BLYP/6-31G*

A	B	C
0.39483	0.38362	0.21928

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.088
C2	0.000	0.000	-1.086
C3	0.000	1.047	0.062
C4	0.000	-1.047	0.062
H5	0.897	0.000	-1.723
H6	-0.897	0.000	-1.723
H7	0.899	1.688	0.129
H8	-0.899	1.688	0.129
H9	-0.899	-1.688	0.129
H10	0.899	-1.688	0.129

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1732	1.4660	1.4660	2.9505	2.9505	2.1393	2.1393	2.1393	2.1393
C2	2.1732		1.5535	1.5535	1.1004	1.1004	2.2660	2.2660	2.2660	2.2660
C3	1.4660	1.5535		2.0947	2.2556	2.2556	1.1063	1.1063	2.8803	2.8803
C4	1.4660	1.5535	2.0947		2.2556	2.2556	2.8803	2.8803	1.1063	1.1063
H5	2.9505	1.1004	2.2556	2.2556		1.7933	2.5065	3.0835	3.0835	2.5065
H6	2.9505	1.1004	2.2556	2.2556	1.7933		3.0835	2.5065	2.5065	3.0835
H7	2.1393	2.2660	1.1063	2.8803	2.5065	3.0835		1.7986	3.8254	3.3762
H8	2.1393	2.2660	1.1063	2.8803	3.0835	2.5065	1.7986		3.3762	3.8254
H9	2.1393	2.2660	2.8803	1.1063	3.0835	2.5065	3.8254	3.3762		1.7986
H10	2.1393	2.2660	2.8803	1.1063	2.5065	3.0835	3.3762	3.8254	1.7986

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	92.014	O1	C3	H7	111.774
O1	C3	H8	111.774	O1	C4	C2	92.014
O1	C4	H9	111.774	O1	C4	H10	111.774
C2	C3	H7	115.830	C2	C3	H8	115.830
C2	C4	H9	115.830	C2	C4	H10	115.830
C3	O1	C4	91.189	C3	C2	C4	84.783
C3	C2	H5	115.346	C3	C2	H6	115.346
C4	C2	H5	115.346	C4	C2	H6	115.346
H5	C2	H6	109.153	H7	C3	H8	108.758
H9	C4	H10	108.758

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	O	-0.458
2	C	-0.310
3	C	0.008
4	C	0.008
5	H	0.135
6	H	0.135
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	-1.900	1.900
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.225	0.000	0.000
y	0.000	-23.026	0.000
z	0.000	0.000	-27.435

Traceless
	x	y	z
x	1.005	0.000	0.000
y	0.000	2.804	0.000
z	0.000	0.000	-3.809

Polar
3z²-r²	-7.618
x²-y²	-1.200
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	4.769	0.000	0.000
y	0.000	5.814	0.000
z	0.000	0.000	4.585

<r²> (average value of r²) Å²

<r²>	67.541
(<r²>)^1/2	8.218

Conformer 2 (CS)

Jump to S1C1

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-193.018470
Energy at 298.15K	-193.025579
HF Energy	-193.018470
Nuclear repulsion energy	126.655192

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 BLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3058	3033	41.19
2	A'	3009	2985	32.18
3	A'	2971	2947	110.95
4	A'	2946	2922	1.89
5	A'	1535	1522	0.03
6	A'	1483	1471	0.69
7	A'	1353	1342	5.45
8	A'	1168	1159	1.57
9	A'	1112	1103	0.52
10	A'	1009	1001	3.52
11	A'	881	874	24.28
12	A'	785	779	3.58
13	A'	755	749	0.17
14	A'	55	55	1.91
15	A"	2972	2948	0.00
16	A"	2934	2910	181.87
17	A"	1504	1492	8.49
18	A"	1278	1268	1.17
19	A"	1235	1225	5.20
20	A"	1212	1202	0.00
21	A"	1131	1122	0.00
22	A"	981	973	90.51
23	A"	917	910	12.40
24	A"	826	820	0.00

Unscaled Zero Point Vibrational Energy (zpe) 18555.9 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 18405.6 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 BLYP/6-31G*

A	B	C
0.39485	0.38374	0.21932

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.001	-1.087	0.000
C2	0.000	1.085	0.000
C3	0.000	-0.062	1.047
C4	0.000	-0.062	-1.047
H5	0.896	1.724	0.000
H6	-0.896	1.723	0.000
H7	0.900	-0.130	1.687
H8	-0.899	-0.129	1.689
H9	0.900	-0.130	-1.687
H10	-0.899	-0.129	-1.689

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1727	1.4660	1.4660	2.9511	2.9498	2.1392	2.1393	2.1392	2.1393
C2	2.1727		1.5532	1.5532	1.1004	1.1004	2.2658	2.2657	2.2658	2.2657
C3	1.4660	1.5532		2.0947	2.2557	2.2554	1.1063	1.1063	2.8798	2.8807
C4	1.4660	1.5532	2.0947		2.2557	2.2554	2.8798	2.8807	1.1063	1.1063
H5	2.9511	1.1004	2.2557	2.2557		1.7928	2.5069	3.0832	2.5069	3.0832
H6	2.9498	1.1004	2.2554	2.2554	1.7928		3.0836	2.5063	3.0836	2.5063
H7	2.1392	2.2658	1.1063	2.8798	2.5069	3.0836		1.7986	3.3750	3.8254
H8	2.1393	2.2657	1.1063	2.8807	3.0832	2.5063	1.7986		3.8254	3.3775
H9	2.1392	2.2658	2.8798	1.1063	2.5069	3.0836	3.3750	3.8254		1.7986
H10	2.1393	2.2657	2.8807	1.1063	3.0832	2.5063	3.8254	3.3775	1.7986

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	92.003	O1	C3	H7	111.774
O1	C3	H8	111.785	O1	C4	C2	92.003
O1	C4	H9	111.774	O1	C4	H10	111.785
C2	C3	H7	115.833	C2	C3	H8	115.827
C2	C4	H9	115.833	C2	C4	H10	115.827
C3	O1	C4	91.195	C3	C2	C4	84.800
C3	C2	H5	115.374	C3	C2	H6	115.347
C4	C2	H5	115.374	C4	C2	H6	115.347
H5	C2	H6	109.098	H7	C3	H8	108.758
H9	C4	H10	108.758

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.458
2	C	-0.310
3	C	0.008
4	C	0.008
5	H	0.135
6	H	0.135
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	1.900	0.000	1.900
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.227	-0.004	0.000
y	-0.004	-27.433	0.000
z	0.000	0.000	-23.025

Traceless
	x	y	z
x	1.003	-0.004	0.000
y	-0.004	-3.807	0.000
z	0.000	0.000	2.805

Polar
3z²-r²	5.610
x²-y²	3.207
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	4.769	-0.000	0.000
y	-0.000	4.585	0.000
z	0.000	0.000	5.814

<r²> (average value of r²) Å²

<r²>	67.534
(<r²>)^1/2	8.218

All results from a given calculation for C₃H₆O (Oxetane)

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

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)