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/aug-cc-pVDZ

	hartrees
Energy at 0K	-193.042736
Energy at 298.15K	-193.049970
HF Energy	-193.042736
Nuclear repulsion energy	128.240411

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3134	3134	22.91
2	A₁	3081	3081	0.29
3	A₁	1534	1534	0.02
4	A₁	1482	1482	4.56
5	A₁	1367	1367	1.25
6	A₁	1081	1081	11.70
7	A₁	968	968	30.73
8	A₁	810	810	4.93
9	A₂	3128	3128	0.00
10	A₂	1229	1229	0.00
11	A₂	1160	1160	0.00
12	A₂	821	821	0.00
13	B₁	3196	3196	26.89
14	B₁	3126	3126	60.72
15	B₁	1195	1195	0.00
16	B₁	1147	1147	2.86
17	B₁	764	764	0.30
18	B₁	58	58	3.98
19	B₂	3072	3072	142.86
20	B₂	1504	1504	0.17
21	B₂	1301	1301	2.09
22	B₂	1253	1253	8.35
23	B₂	1095	1095	98.89
24	B₂	961	961	2.86

Unscaled Zero Point Vibrational Energy (zpe) 19232.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19232.7 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/aug-cc-pVDZ

A	B	C
0.40457	0.39332	0.22534

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

Geometric Data calculated at M06-2X/aug-cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.067
C2	0.000	0.000	-1.076
C3	0.000	1.034	0.065
C4	0.000	-1.034	0.065
H5	0.895	0.000	-1.704
H6	-0.895	0.000	-1.704
H7	0.897	1.663	0.137
H8	-0.897	1.663	0.137
H9	-0.897	-1.663	0.137
H10	0.897	-1.663	0.137

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1433	1.4401	1.4401	2.9118	2.9118	2.1062	2.1062	2.1062	2.1062
C2	2.1433		1.5398	1.5398	1.0930	1.0930	2.2453	2.2453	2.2453	2.2453
C3	1.4401	1.5398		2.0680	2.2355	2.2355	1.0980	1.0980	2.8432	2.8432
C4	1.4401	1.5398	2.0680		2.2355	2.2355	2.8432	2.8432	1.0980	1.0980
H5	2.9118	1.0930	2.2355	2.2355		1.7897	2.4804	3.0600	3.0600	2.4804
H6	2.9118	1.0930	2.2355	2.2355	1.7897		3.0600	2.4804	2.4804	3.0600
H7	2.1062	2.2453	1.0980	2.8432	2.4804	3.0600		1.7942	3.7791	3.3260
H8	2.1062	2.2453	1.0980	2.8432	3.0600	2.4804	1.7942		3.3260	3.7791
H9	2.1062	2.2453	2.8432	1.0980	3.0600	2.4804	3.7791	3.3260		1.7942
H10	2.1062	2.2453	2.8432	1.0980	2.4804	3.0600	3.3260	3.7791	1.7942

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.924	O1	C3	H7	111.451
O1	C3	H8	111.451	O1	C4	C2	91.924
O1	C4	H9	111.451	O1	C4	H10	111.451
C2	C3	H7	115.672	C2	C3	H8	115.672
C2	C4	H9	115.672	C2	C4	H10	115.672
C3	O1	C4	91.778	C3	C2	C4	84.373
C3	C2	H5	115.178	C3	C2	H6	115.178
C4	C2	H5	115.178	C4	C2	H6	115.178
H5	C2	H6	109.920	H7	C3	H8	109.580
H9	C4	H10	109.580

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.676
2	C	0.899
3	C	1.217
4	C	1.217
5	H	-0.431
6	H	-0.431
7	H	-0.449
8	H	-0.449
9	H	-0.449
10	H	-0.449

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	-24.231	0.000	0.000
y	0.000	-23.194	0.000
z	0.000	0.000	-28.238

Traceless
	x	y	z
x	1.486	0.000	0.000
y	0.000	3.040	0.000
z	0.000	0.000	-4.526

Polar
3z²-r²	-9.052
x²-y²	-1.036
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	5.345	0.000	0.000
y	0.000	6.584	0.000
z	0.000	0.000	5.795

<r²> (average value of r²) Å²

<r²>	66.455
(<r²>)^1/2	8.152

Conformer 2 (CS)

Jump to S1C1

Energy calculated at M06-2X/aug-cc-pVDZ

	hartrees
Energy at 0K	-193.042736
Energy at 298.15K	-193.049972
HF Energy	-193.042736
Nuclear repulsion energy	128.236970

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3195	3195	26.95
2	A'	3134	3134	22.92
3	A'	3126	3126	60.67
4	A'	3080	3080	0.29
5	A'	1534	1534	0.02
6	A'	1482	1482	4.56
7	A'	1367	1367	1.25
8	A'	1195	1195	0.00
9	A'	1147	1147	2.86
10	A'	1081	1081	11.71
11	A'	968	968	30.73
12	A'	810	810	4.93
13	A'	764	764	0.30
14	A'	59	59	3.98
15	A"	3128	3128	0.00
16	A"	3072	3072	142.84
17	A"	1504	1504	0.17
18	A"	1301	1301	2.09
19	A"	1253	1253	8.34
20	A"	1229	1229	0.00
21	A"	1160	1160	0.00
22	A"	1094	1094	98.90
23	A"	961	961	2.86
24	A"	821	821	0.00

Unscaled Zero Point Vibrational Energy (zpe) 19232.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19232.6 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 M06-2X/aug-cc-pVDZ

A	B	C
0.40454	0.39331	0.22532

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

Geometric Data calculated at M06-2X/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.230	-1.043	0.000
C2	-0.062	1.071	0.000
C3	-0.062	-0.069	1.028
C4	-0.062	-0.069	-1.028
H5	0.871	1.641	0.000
H6	-0.921	1.748	0.000
H7	0.710	-0.058	1.805
H8	-1.046	-0.265	1.476
H9	0.710	-0.058	-1.805
H10	-1.046	-0.265	-1.476

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1349	1.4465	1.4465	2.7600	3.0195	2.1114	2.1014	2.1114	2.1014
C2	2.1349		1.5350	1.5350	1.0934	1.0932	2.2650	2.2209	2.2650	2.2209
C3	1.4465	1.5350		2.0558	2.2025	2.2570	1.0957	1.0991	2.9362	2.6977
C4	1.4465	1.5350	2.0558		2.2025	2.2570	2.9362	2.6977	1.0957	1.0991
H5	2.7600	1.0934	2.2025	2.2025		1.7950	2.4842	3.0801	2.4842	3.0801
H6	3.0195	1.0932	2.2570	2.2570	1.7950		3.0300	2.4991	3.0300	2.4991
H7	2.1114	2.2650	1.0957	2.9362	2.4842	3.0300		1.7991	3.6095	3.7274
H8	2.1014	2.2209	1.0991	2.6977	3.0801	2.4991	1.7991		3.7274	2.9524
H9	2.1114	2.2650	2.9362	1.0957	2.4842	3.0300	3.6095	3.7274		1.7991
H10	2.1014	2.2209	2.6977	1.0991	3.0801	2.4991	3.7274	2.9524	1.7991

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.410	O1	C3	H7	111.568
O1	C3	H8	110.535	O1	C4	C2	91.410
O1	C4	H9	111.568	O1	C4	H10	110.535
C2	C3	H7	117.892	C2	C3	H8	113.923
C2	C4	H9	117.892	C2	C4	H10	113.923
C3	O1	C4	90.570	C3	C2	C4	84.082
C3	C2	H5	112.770	C3	C2	H6	117.369
C4	C2	H5	112.770	C4	C2	H6	117.369
H5	C2	H6	110.347	H7	C3	H8	110.116
H9	C4	H10	110.116

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.676
2	C	0.899
3	C	1.217
4	C	1.217
5	H	-0.431
6	H	-0.431
7	H	-0.449
8	H	-0.449
9	H	-0.449
10	H	-0.449

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	-24.231	0.002	0.000
y	0.002	-28.238	0.000
z	0.000	0.000	-23.194

Traceless
	x	y	z
x	1.485	0.002	0.000
y	0.002	-4.526	0.000
z	0.000	0.000	3.041

Polar
3z²-r²	6.081
x²-y²	4.007
xy	0.002
xz	0.000
yz	0.000

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

	x	y	z
x	5.345	-0.000	0.000
y	-0.000	5.795	0.000
z	0.000	0.000	6.584

<r²> (average value of r²) Å²

<r²>	66.458
(<r²>)^1/2	8.152

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: M06-2X/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)