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 B3LYP/6-31G**

	hartrees
Energy at 0K	-193.113211
Energy at 298.15K	-193.120431
HF Energy	-193.113211
Nuclear repulsion energy	127.896675

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 B3LYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3089	2968	27.23
2	A₁	3030	2911	1.92
3	A₁	1562	1501	0.03
4	A₁	1506	1447	1.39
5	A₁	1392	1338	5.23
6	A₁	1053	1012	6.80
7	A₁	933	896	26.47
8	A₁	815	783	3.72
9	A₂	3064	2944	0.00
10	A₂	1240	1191	0.00
11	A₂	1167	1121	0.00
12	A₂	844	811	0.00
13	B₁	3144	3021	34.52
14	B₁	3063	2943	94.70
15	B₁	1200	1153	1.12
16	B₁	1152	1107	1.59
17	B₁	770	740	0.24
18	B₁	63	61	2.60
19	B₂	3018	2900	163.22
20	B₂	1531	1471	5.65
21	B₂	1318	1266	0.46
22	B₂	1270	1220	6.73
23	B₂	1046	1005	102.56
24	B₂	948	911	5.51

Unscaled Zero Point Vibrational Energy (zpe) 19108.6 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 18359.5 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 B3LYP/6-31G**

A	B	C
0.40230	0.39143	0.22369

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.073
C2	0.000	0.000	-1.077
C3	0.000	1.037	0.065
C4	0.000	-1.037	0.065
H5	0.890	0.000	-1.710
H6	-0.890	0.000	-1.710
H7	0.892	1.673	0.131
H8	-0.892	1.673	0.131
H9	-0.892	-1.673	0.131
H10	0.892	-1.673	0.131

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1502	1.4464	1.4464	2.9219	2.9219	2.1174	2.1174	2.1174	2.1174
C2	2.1502		1.5426	1.5426	1.0921	1.0921	2.2482	2.2482	2.2482	2.2482
C3	1.4464	1.5426		2.0741	2.2400	2.2400	1.0976	1.0976	2.8541	2.8541
C4	1.4464	1.5426	2.0741		2.2400	2.2400	2.8541	2.8541	1.0976	1.0976
H5	2.9219	1.0921	2.2400	2.2400		1.7800	2.4876	3.0600	3.0600	2.4876
H6	2.9219	1.0921	2.2400	2.2400	1.7800		3.0600	2.4876	2.4876	3.0600
H7	2.1174	2.2482	1.0976	2.8541	2.4876	3.0600		1.7841	3.7923	3.3464
H8	2.1174	2.2482	1.0976	2.8541	3.0600	2.4876	1.7841		3.3464	3.7923
H9	2.1174	2.2482	2.8541	1.0976	3.0600	2.4876	3.7923	3.3464		1.7841
H10	2.1174	2.2482	2.8541	1.0976	2.4876	3.0600	3.3464	3.7923	1.7841

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.949	O1	C3	H7	111.941
O1	C3	H8	111.941	O1	C4	C2	91.949
O1	C4	H9	111.941	O1	C4	H10	111.941
C2	C3	H7	115.730	C2	C3	H8	115.730
C2	C4	H9	115.730	C2	C4	H10	115.730
C3	O1	C4	91.615	C3	C2	C4	84.488
C3	C2	H5	115.404	C3	C2	H6	115.404
C4	C2	H5	115.404	C4	C2	H6	115.404
H5	C2	H6	109.169	H7	C3	H8	108.721
H9	C4	H10	108.721

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken
1	O	-0.514
2	C	-0.282
3	C	0.094
4	C	0.094
5	H	0.112
6	H	0.112
7	H	0.096
8	H	0.096
9	H	0.096
10	H	0.096

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	-1.973	1.973
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.092	0.000	0.000
y	0.000	-22.762	0.000
z	0.000	0.000	-27.438

Traceless
	x	y	z
x	1.007	0.000	0.000
y	0.000	3.003	0.000
z	0.000	0.000	-4.011

Polar
3z²-r²	-8.021
x²-y²	-1.330
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	4.696	0.000	0.000
y	0.000	5.658	0.000
z	0.000	0.000	4.517

<r²> (average value of r²) Å²

<r²>	66.480
(<r²>)^1/2	8.154

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYP/6-31G**

	hartrees
Energy at 0K	-193.113211
Energy at 298.15K	-193.120431
HF Energy	-193.113211
Nuclear repulsion energy	127.898300

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 B3LYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	3021	34.62
2	A'	3089	2968	27.26
3	A'	3063	2943	94.63
4	A'	3030	2911	1.93
5	A'	1562	1501	0.03
6	A'	1506	1447	1.39
7	A'	1392	1338	5.23
8	A'	1200	1153	1.12
9	A'	1152	1107	1.59
10	A'	1053	1012	6.80
11	A'	933	896	26.47
12	A'	815	783	3.71
13	A'	770	740	0.24
14	A'	63	61	2.60
15	A"	3064	2944	0.00
16	A"	3018	2900	163.22
17	A"	1531	1471	5.66
18	A"	1318	1266	0.47
19	A"	1270	1220	6.72
20	A"	1240	1191	0.00
21	A"	1167	1121	0.00
22	A"	1046	1005	102.57
23	A"	948	911	5.51
24	A"	844	811	0.00

Unscaled Zero Point Vibrational Energy (zpe) 19108.7 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 18359.7 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 B3LYP/6-31G**

A	B	C
0.40226	0.39149	0.22370

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.001	-1.073	0.000
C2	0.000	1.077	0.000
C3	0.000	-0.065	1.037
C4	0.000	-0.065	-1.037
H5	0.890	1.711	0.000
H6	-0.890	1.710	0.000
H7	0.893	-0.131	1.672
H8	-0.891	-0.130	1.674
H9	0.893	-0.131	-1.672
H10	-0.891	-0.130	-1.674

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1500	1.4464	1.4464	2.9227	2.9210	2.1175	2.1174	2.1175	2.1174
C2	2.1500		1.5426	1.5426	1.0921	1.0921	2.2480	2.2483	2.2480	2.2483
C3	1.4464	1.5426		2.0743	2.2403	2.2398	1.0976	1.0976	2.8535	2.8549
C4	1.4464	1.5426	2.0743		2.2403	2.2398	2.8535	2.8549	1.0976	1.0976
H5	2.9227	1.0921	2.2403	2.2403		1.7798	2.4877	3.0599	2.4877	3.0599
H6	2.9210	1.0921	2.2398	2.2398	1.7798		3.0601	2.4875	3.0601	2.4875
H7	2.1175	2.2480	1.0976	2.8535	2.4877	3.0601		1.7841	3.3447	3.7925
H8	2.1174	2.2483	1.0976	2.8549	3.0599	2.4875	1.7841		3.7925	3.3485
H9	2.1175	2.2480	2.8535	1.0976	2.4877	3.0601	3.3447	3.7925		1.7841
H10	2.1174	2.2483	2.8549	1.0976	3.0599	2.4875	3.7925	3.3485	1.7841

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.940	O1	C3	H7	111.953
O1	C3	H8	111.950	O1	C4	C2	91.940
O1	C4	H9	111.953	O1	C4	H10	111.950
C2	C3	H7	115.710	C2	C3	H8	115.741
C2	C4	H9	115.710	C2	C4	H10	115.741
C3	O1	C4	91.624	C3	C2	C4	84.496
C3	C2	H5	115.428	C3	C2	H6	115.391
C4	C2	H5	115.428	C4	C2	H6	115.391
H5	C2	H6	109.147	H7	C3	H8	108.721
H9	C4	H10	108.721

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken
1	O	-0.514
2	C	-0.282
3	C	0.094
4	C	0.094
5	H	0.112
6	H	0.112
7	H	0.096
8	H	0.096
9	H	0.096
10	H	0.096

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

	x	y	z	Total
	0.003	1.972	0.000	1.972
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.093	-0.004	0.000
y	-0.004	-27.437	0.000
z	0.000	0.000	-22.761

Traceless
	x	y	z
x	1.006	-0.004	0.000
y	-0.004	-4.010	0.000
z	0.000	0.000	3.004

Polar
3z²-r²	6.008
x²-y²	3.344
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	4.696	0.000	0.000
y	0.000	4.517	0.000
z	0.000	0.000	5.659

<r²> (average value of r²) Å²

<r²>	66.479
(<r²>)^1/2	8.153

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: B3LYP/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: B3LYP/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)