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 M06-2X/6-311G**

	hartrees
Energy at 0K	-193.066846
Energy at 298.15K	-193.074171
HF Energy	-193.066846
Nuclear repulsion energy	128.579083

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 M06-2X/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3120	3120	18.98
2	A₁	3067	3067	1.58
3	A₁	1557	1557	0.02
4	A₁	1501	1501	5.21
5	A₁	1399	1399	2.12
6	A₁	1085	1085	14.37
7	A₁	973	973	30.90
8	A₁	818	818	3.22
9	A₂	3111	3111	0.00
10	A₂	1250	1250	0.00
11	A₂	1182	1182	0.00
12	A₂	838	838	0.00
13	B₁	3181	3181	23.74
14	B₁	3110	3110	64.74
15	B₁	1214	1214	0.00
16	B₁	1167	1167	4.18
17	B₁	773	773	0.27
18	B₁	95	95	3.29
19	B₂	3057	3057	124.23
20	B₂	1526	1526	0.84
21	B₂	1331	1331	0.06
22	B₂	1284	1284	13.98
23	B₂	1100	1100	98.34
24	B₂	965	965	2.36

Unscaled Zero Point Vibrational Energy (zpe) 19351.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19351.8 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 M06-2X/6-311G**

A	B	C
0.40761	0.39427	0.22628

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

Geometric Data calculated at M06-2X/6-311G**

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	-1.076
C3	0.000	1.030	0.067
C4	0.000	-1.030	0.067
H5	0.891	0.000	-1.701
H6	-0.891	0.000	-1.701
H7	0.892	1.658	0.134
H8	-0.892	1.658	0.134
H9	-0.892	-1.658	0.134
H10	0.892	-1.658	0.134

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1422	1.4352	1.4352	2.9072	2.9072	2.1010	2.1010	2.1010	2.1010
C2	2.1422		1.5386	1.5386	1.0882	1.0882	2.2381	2.2381	2.2381	2.2381
C3	1.4352	1.5386		2.0602	2.2317	2.2317	1.0930	1.0930	2.8331	2.8331
C4	1.4352	1.5386	2.0602		2.2317	2.2317	2.8331	2.8331	1.0930	1.0930
H5	2.9072	1.0882	2.2317	2.2317		1.7814	2.4732	3.0488	3.0488	2.4732
H6	2.9072	1.0882	2.2317	2.2317	1.7814		3.0488	2.4732	2.4732	3.0488
H7	2.1010	2.2381	1.0930	2.8331	2.4732	3.0488		1.7843	3.7657	3.3161
H8	2.1010	2.2381	1.0930	2.8331	3.0488	2.4732	1.7843		3.3161	3.7657
H9	2.1010	2.2381	2.8331	1.0930	3.0488	2.4732	3.7657	3.3161		1.7843
H10	2.1010	2.2381	2.8331	1.0930	2.4732	3.0488	3.3161	3.7657	1.7843

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	92.102	O1	C3	H7	111.693
O1	C3	H8	111.693	O1	C4	C2	92.102
O1	C4	H9	111.693	O1	C4	H10	111.693
C2	C3	H7	115.479	C2	C3	H8	115.479
C2	C4	H9	115.479	C2	C4	H10	115.479
C3	O1	C4	91.737	C3	C2	C4	84.059
C3	C2	H5	115.260	C3	C2	H6	115.260
C4	C2	H5	115.260	C4	C2	H6	115.260
H5	C2	H6	109.873	H7	C3	H8	109.415
H9	C4	H10	109.415

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G** Charges (e)

Number	Element	Mulliken
1	O	-0.378
2	C	-0.432
3	C	-0.002
4	C	-0.002
5	H	0.158
6	H	0.158
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	-2.001	2.001
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.122	0.000	0.000
y	0.000	-22.910	0.000
z	0.000	0.000	-28.001

Traceless
	x	y	z
x	1.334	0.000	0.000
y	0.000	3.152	0.000
z	0.000	0.000	-4.485

Polar
3z²-r²	-8.971
x²-y²	-1.212
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	4.735	0.000	0.000
y	0.000	5.769	0.000
z	0.000	0.000	4.819

<r²> (average value of r²) Å²

<r²>	66.076
(<r²>)^1/2	8.129

Conformer 2 (CS)

Jump to S1C1

Energy calculated at M06-2X/6-311G**

	hartrees
Energy at 0K	-193.066846
Energy at 298.15K	-193.074171
HF Energy	-193.066846
Nuclear repulsion energy	128.579325

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 M06-2X/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3181	3181	23.74
2	A'	3120	3120	18.98
3	A'	3110	3110	64.74
4	A'	3067	3067	1.58
5	A'	1557	1557	0.02
6	A'	1501	1501	5.21
7	A'	1399	1399	2.12
8	A'	1214	1214	0.00
9	A'	1167	1167	4.18
10	A'	1085	1085	14.41
11	A'	973	973	30.87
12	A'	818	818	3.22
13	A'	773	773	0.27
14	A'	95	95	3.29
15	A"	3111	3111	0.00
16	A"	3057	3057	124.25
17	A"	1526	1526	0.84
18	A"	1331	1331	0.06
19	A"	1284	1284	13.98
20	A"	1250	1250	0.00
21	A"	1182	1182	0.00
22	A"	1100	1100	98.37
23	A"	965	965	2.35
24	A"	838	838	0.00

Unscaled Zero Point Vibrational Energy (zpe) 19351.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19351.7 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 M06-2X/6-311G**

A	B	C
0.40762	0.39426	0.22628

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

Geometric Data calculated at M06-2X/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.001	-1.066	0.000
C2	-0.000	1.076	0.000
C3	-0.000	-0.067	1.030
C4	-0.000	-0.067	-1.030
H5	0.891	1.701	0.000
H6	-0.891	1.702	0.000
H7	0.891	-0.133	1.659
H8	-0.893	-0.134	1.657
H9	0.891	-0.133	-1.659
H10	-0.893	-0.134	-1.657

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1423	1.4352	1.4352	2.9067	2.9078	2.1009	2.1010	2.1009	2.1010
C2	2.1423		1.5387	1.5387	1.0882	1.0882	2.2382	2.2380	2.2382	2.2380
C3	1.4352	1.5387		2.0602	2.2316	2.2319	1.0930	1.0930	2.8335	2.8327
C4	1.4352	1.5387	2.0602		2.2316	2.2319	2.8335	2.8327	1.0930	1.0930
H5	2.9067	1.0882	2.2316	2.2316		1.7814	2.4732	3.0489	2.4732	3.0489
H6	2.9078	1.0882	2.2319	2.2319	1.7814		3.0488	2.4733	3.0488	2.4733
H7	2.1009	2.2382	1.0930	2.8335	2.4732	3.0488		1.7843	3.3173	3.7656
H8	2.1010	2.2380	1.0930	2.8327	3.0489	2.4733	1.7843		3.7656	3.3148
H9	2.1009	2.2382	2.8335	1.0930	2.4732	3.0488	3.3173	3.7656		1.7843
H10	2.1010	2.2380	2.8327	1.0930	3.0489	2.4733	3.7656	3.3148	1.7843

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	92.104	O1	C3	H7	111.691
O1	C3	H8	111.694	O1	C4	C2	92.104
O1	C4	H9	111.691	O1	C4	H10	111.694
C2	C3	H7	115.488	C2	C3	H8	115.468
C2	C4	H9	115.488	C2	C4	H10	115.468
C3	O1	C4	91.739	C3	C2	C4	84.054
C3	C2	H5	115.252	C3	C2	H6	115.273
C4	C2	H5	115.252	C4	C2	H6	115.273
H5	C2	H6	109.870	H7	C3	H8	109.416
H9	C4	H10	109.416

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G** Charges (e)

Number	Element	Mulliken
1	O	-0.378
2	C	-0.432
3	C	-0.002
4	C	-0.002
5	H	0.158
6	H	0.158
7	H	0.125
8	H	0.124
9	H	0.125
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
	-0.002	2.001	0.000	2.001
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.122	0.003	0.000
y	0.003	-28.000	0.000
z	0.000	0.000	-22.910

Traceless
	x	y	z
x	1.334	0.003	0.000
y	0.003	-4.484	0.000
z	0.000	0.000	3.151

Polar
3z²-r²	6.302
x²-y²	3.879
xy	0.003
xz	0.000
yz	0.000

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

	x	y	z
x	4.735	-0.000	0.000
y	-0.000	4.820	0.000
z	0.000	0.000	5.769

<r²> (average value of r²) Å²

<r²>	66.076
(<r²>)^1/2	8.129

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: M06-2X/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: M06-2X/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)