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/TZVP

	hartrees
Energy at 0K	-193.082967
Energy at 298.15K	-193.090264
HF Energy	-193.082967
Nuclear repulsion energy	128.587487

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3131	2962	17.47
2	A₁	3079	2913	0.63
3	A₁	1557	1473	0.00
4	A₁	1507	1426	4.99
5	A₁	1403	1327	2.03
6	A₁	1079	1021	14.48
7	A₁	969	917	32.61
8	A₁	814	770	2.51
9	A₂	3123	2955	0.00
10	A₂	1251	1184	0.00
11	A₂	1187	1123	0.00
12	A₂	839	794	0.00
13	B₁	3191	3020	21.94
14	B₁	3123	2955	55.71
15	B₁	1218	1152	0.03
16	B₁	1171	1108	3.34
17	B₁	776	734	0.16
18	B₁	79	75	4.15
19	B₂	3070	2905	117.96
20	B₂	1526	1444	0.76
21	B₂	1342	1270	0.67
22	B₂	1292	1222	16.90
23	B₂	1091	1033	101.09
24	B₂	964	912	2.81

Unscaled Zero Point Vibrational Energy (zpe) 19390.3 cm^-1
Scaled (by 0.9462) Zero Point Vibrational Energy (zpe) 18347.1 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 M06-2X/TZVP

A	B	C
0.40782	0.39415	0.22627

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

Geometric Data calculated at M06-2X/TZVP

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	1.030	0.066
C4	0.000	-1.030	0.066
H5	0.890	0.000	-1.700
H6	-0.890	0.000	-1.700
H7	0.892	1.656	0.133
H8	-0.892	1.656	0.133
H9	-0.892	-1.656	0.133
H10	0.892	-1.656	0.133

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1431	1.4368	1.4368	2.9067	2.9067	2.1006	2.1006	2.1006	2.1006
C2	2.1431		1.5378	1.5378	1.0870	1.0870	2.2359	2.2359	2.2359	2.2359
C3	1.4368	1.5378		2.0604	2.2295	2.2295	1.0916	1.0916	2.8316	2.8316
C4	1.4368	1.5378	2.0604		2.2295	2.2295	2.8316	2.8316	1.0916	1.0916
H5	2.9067	1.0870	2.2295	2.2295		1.7803	2.4701	3.0457	3.0457	2.4701
H6	2.9067	1.0870	2.2295	2.2295	1.7803		3.0457	2.4701	2.4701	3.0457
H7	2.1006	2.2359	1.0916	2.8316	2.4701	3.0457		1.7833	3.7624	3.3129
H8	2.1006	2.2359	1.0916	2.8316	3.0457	2.4701	1.7833		3.3129	3.7624
H9	2.1006	2.2359	2.8316	1.0916	3.0457	2.4701	3.7624	3.3129		1.7833
H10	2.1006	2.2359	2.8316	1.0916	2.4701	3.0457	3.3129	3.7624	1.7833

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	92.127	O1	C3	H7	111.633
O1	C3	H8	111.633	O1	C4	C2	92.127
O1	C4	H9	111.633	O1	C4	H10	111.633
C2	C3	H7	115.454	C2	C3	H8	115.454
C2	C4	H9	115.454	C2	C4	H10	115.454
C3	O1	C4	91.620	C3	C2	C4	84.125
C3	C2	H5	115.220	C3	C2	H6	115.220
C4	C2	H5	115.220	C4	C2	H6	115.220
H5	C2	H6	109.950	H7	C3	H8	109.530
H9	C4	H10	109.530

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.256
2	C	-0.328
3	C	-0.108
4	C	-0.108
5	H	0.162
6	H	0.162
7	H	0.119
8	H	0.119
9	H	0.119
10	H	0.119

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	-2.133	2.133
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.251	0.000	0.000
y	0.000	-22.979	0.000
z	0.000	0.000	-28.251

Traceless
	x	y	z
x	1.364	0.000	0.000
y	0.000	3.272	0.000
z	0.000	0.000	-4.637

Polar
3z²-r²	-9.273
x²-y²	-1.272
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	4.995	0.000	0.000
y	0.000	5.977	0.000
z	0.000	0.000	5.104

<r²> (average value of r²) Å²

<r²>	66.149
(<r²>)^1/2	8.133

Conformer 2 (CS)

Jump to S1C1

Energy calculated at M06-2X/TZVP

	hartrees
Energy at 0K	-193.082967
Energy at 298.15K	-193.090263
HF Energy	-193.082967
Nuclear repulsion energy	128.585663

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3191	3019	22.12
2	A'	3131	2962	17.52
3	A'	3123	2955	55.42
4	A'	3079	2913	0.65
5	A'	1557	1473	0.00
6	A'	1507	1426	4.98
7	A'	1402	1327	2.01
8	A'	1218	1152	0.04
9	A'	1171	1108	3.34
10	A'	1079	1021	14.28
11	A'	969	917	32.77
12	A'	814	771	2.52
13	A'	776	734	0.16
14	A'	79	75	4.15
15	A"	3124	2956	0.01
16	A"	3070	2905	117.76
17	A"	1526	1444	0.76
18	A"	1342	1270	0.68
19	A"	1292	1223	16.83
20	A"	1251	1184	0.00
21	A"	1186	1123	0.00
22	A"	1091	1032	101.01
23	A"	964	912	2.86
24	A"	839	794	0.00

Rotational Constants (cm^-1) from geometry optimized at M06-2X/TZVP

A	B	C
0.40769	0.39426	0.22627

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

Geometric Data calculated at M06-2X/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.003	-1.067	0.000
C2	0.001	1.076	0.000
C3	0.001	-0.066	1.030
C4	0.001	-0.066	-1.030
H5	0.890	1.700	0.000
H6	-0.890	1.699	0.000
H7	0.894	-0.133	1.655
H8	-0.890	-0.132	1.658
H9	0.894	-0.133	-1.655
H10	-0.890	-0.132	-1.658

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1427	1.4370	1.4370	2.9080	2.9050	2.1007	2.1006	2.1007	2.1006
C2	2.1427		1.5376	1.5376	1.0870	1.0870	2.2354	2.2362	2.2354	2.2362
C3	1.4370	1.5376		2.0609	2.2297	2.2291	1.0916	1.0916	2.8306	2.8332
C4	1.4370	1.5376	2.0609		2.2297	2.2291	2.8306	2.8332	1.0916	1.0916
H5	2.9080	1.0870	2.2297	2.2297		1.7800	2.4700	3.0454	2.4700	3.0454
H6	2.9050	1.0870	2.2291	2.2291	1.7800		3.0457	2.4702	3.0457	2.4702
H7	2.1007	2.2354	1.0916	2.8306	2.4700	3.0457		1.7834	3.3094	3.7626
H8	2.1006	2.2362	1.0916	2.8332	3.0454	2.4702	1.7834		3.7626	3.3168
H9	2.1007	2.2354	2.8306	1.0916	2.4700	3.0457	3.3094	3.7626		1.7834
H10	2.1006	2.2362	2.8332	1.0916	3.0454	2.4702	3.7626	3.3168	1.7834

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	111.632
O1	C3	H8	111.624	O1	C4	C2	92.104
O1	C4	H9	111.632	O1	C4	H10	111.624
C2	C3	H7	115.427	C2	C3	H8	115.494
C2	C4	H9	115.427	C2	C4	H10	115.494
C3	O1	C4	91.629	C3	C2	C4	84.164
C3	C2	H5	115.251	C3	C2	H6	115.197
C4	C2	H5	115.251	C4	C2	H6	115.197
H5	C2	H6	109.915	H7	C3	H8	109.544
H9	C4	H10	109.544

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.257
2	C	-0.328
3	C	-0.108
4	C	-0.108
5	H	0.162
6	H	0.162
7	H	0.119
8	H	0.119
9	H	0.119
10	H	0.119

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

	x	y	z	Total
	0.006	2.134	0.000	2.134
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.251	-0.008	0.000
y	-0.008	-28.252	0.000
z	0.000	0.000	-22.975

Traceless
	x	y	z
x	1.363	-0.008	0.000
y	-0.008	-4.639	0.000
z	0.000	0.000	3.276

Polar
3z²-r²	6.552
x²-y²	4.001
xy	-0.008
xz	0.000
yz	0.000

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

	x	y	z
x	4.995	0.001	0.000
y	0.001	5.103	0.000
z	0.000	0.000	5.977

<r²> (average value of r²) Å²

<r²>	66.149
(<r²>)^1/2	8.133

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: M06-2X/TZVP

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/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)