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 mPW1PW91/aug-cc-pVTZ

	hartrees
Energy at 0K	-193.132526
Energy at 298.15K	-193.139689
HF Energy	-193.132526
Nuclear repulsion energy	128.736932

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 mPW1PW91/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3104	2974	25.42
2	A₁	3046	2918	0.16
3	A₁	1544	1479	0.02
4	A₁	1492	1430	4.29
5	A₁	1381	1323	1.35
6	A₁	1071	1026	8.46
7	A₁	953	913	32.03
8	A₁	814	780	5.51
9	A₂	3083	2953	0.00
10	A₂	1239	1187	0.00
11	A₂	1170	1121	0.00
12	A₂	836	801	0.00
13	B₁	3159	3026	27.17
14	B₁	3081	2952	65.54
15	B₁	1203	1153	0.03
16	B₁	1154	1105	2.30
17	B₁	767	735	0.40
18	B₁	19	19	3.74
19	B₂	3037	2910	152.86
20	B₂	1515	1451	0.41
21	B₂	1318	1263	0.41
22	B₂	1264	1211	9.63
23	B₂	1068	1023	101.43
24	B₂	961	921	4.12

Unscaled Zero Point Vibrational Energy (zpe) 19138.6 cm^-1
Scaled (by 0.9581) Zero Point Vibrational Energy (zpe) 18336.7 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 mPW1PW91/aug-cc-pVTZ

A	B	C
0.40739	0.39683	0.22685

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

Geometric Data calculated at mPW1PW91/aug-cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.064
C2	0.000	0.000	-1.070
C3	0.000	1.031	0.064
C4	0.000	-1.031	0.064
H5	0.887	0.000	-1.699
H6	-0.887	0.000	-1.699
H7	0.890	1.661	0.134
H8	-0.890	1.661	0.134
H9	-0.890	-1.661	0.134
H10	0.890	-1.661	0.134

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1343	1.4363	1.4363	2.9018	2.9018	2.1009	2.1009	2.1009	2.1009
C2	2.1343		1.5323	1.5323	1.0868	1.0868	2.2358	2.2358	2.2358	2.2358
C3	1.4363	1.5323		2.0611	2.2259	2.2259	1.0923	1.0923	2.8352	2.8352
C4	1.4363	1.5323	2.0611		2.2259	2.2259	2.8352	2.8352	1.0923	1.0923
H5	2.9018	1.0868	2.2259	2.2259		1.7730	2.4732	3.0448	3.0448	2.4732
H6	2.9018	1.0868	2.2259	2.2259	1.7730		3.0448	2.4732	2.4732	3.0448
H7	2.1009	2.2358	1.0923	2.8352	2.4732	3.0448		1.7791	3.7676	3.3211
H8	2.1009	2.2358	1.0923	2.8352	3.0448	2.4732	1.7791		3.3211	3.7676
H9	2.1009	2.2358	2.8352	1.0923	3.0448	2.4732	3.7676	3.3211		1.7791
H10	2.1009	2.2358	2.8352	1.0923	2.4732	3.0448	3.3211	3.7676	1.7791

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.883	O1	C3	H7	111.656
O1	C3	H8	111.656	O1	C4	C2	91.883
O1	C4	H9	111.656	O1	C4	H10	111.656
C2	C3	H7	115.817	C2	C3	H8	115.817
C2	C4	H9	115.817	C2	C4	H10	115.817
C3	O1	C4	91.701	C3	C2	C4	84.533
C3	C2	H5	115.346	C3	C2	H6	115.346
C4	C2	H5	115.346	C4	C2	H6	115.346
H5	C2	H6	109.315	H7	C3	H8	109.053
H9	C4	H10	109.053

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.593
2	C	-0.375
3	C	-0.075
4	C	-0.075
5	H	0.180
6	H	0.180
7	H	0.189
8	H	0.189
9	H	0.189
10	H	0.189

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	-1.929	1.929
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.084	0.000	0.000
y	0.000	-23.063	0.000
z	0.000	0.000	-27.933

Traceless
	x	y	z
x	1.414	0.000	0.000
y	0.000	2.945	0.000
z	0.000	0.000	-4.359

Polar
3z²-r²	-8.718
x²-y²	-1.021
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	5.338	0.000	0.000
y	0.000	6.570	0.000
z	0.000	0.000	5.790

<r²> (average value of r²) Å²

<r²>	65.966
(<r²>)^1/2	8.122

Conformer 2 (CS)

Jump to S1C1

Energy calculated at mPW1PW91/aug-cc-pVTZ

	hartrees
Energy at 0K	-193.132526
Energy at 298.15K	-193.139693
HF Energy	-193.132526
Nuclear repulsion energy	128.739262

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 mPW1PW91/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	3026	27.24
2	A'	3104	2974	25.46
3	A'	3081	2952	65.21
4	A'	3046	2918	0.45
5	A'	1544	1479	0.02
6	A'	1492	1430	4.29
7	A'	1381	1323	1.35
8	A'	1203	1153	0.03
9	A'	1154	1105	2.31
10	A'	1071	1026	8.47
11	A'	953	913	32.02
12	A'	815	780	5.50
13	A'	766	734	0.43
14	A'	22	21	3.74
15	A"	3083	2954	0.23
16	A"	3037	2910	152.59
17	A"	1515	1451	0.41
18	A"	1318	1263	0.41
19	A"	1264	1211	9.58
20	A"	1239	1187	0.04
21	A"	1170	1121	0.00
22	A"	1068	1023	101.41
23	A"	961	921	4.10
24	A"	836	801	0.01

Unscaled Zero Point Vibrational Energy (zpe) 19139.7 cm^-1
Scaled (by 0.9581) Zero Point Vibrational Energy (zpe) 18337.8 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 mPW1PW91/aug-cc-pVTZ

A	B	C
0.40740	0.39685	0.22687

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

Geometric Data calculated at mPW1PW91/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.015	-1.064	0.000
C2	-0.004	1.070	0.000
C3	-0.004	-0.064	1.031
C4	-0.004	-0.064	-1.031
H5	0.885	1.696	0.000
H6	-0.888	1.702	0.000
H7	0.878	-0.127	1.671
H8	-0.900	-0.141	1.650
H9	0.878	-0.127	-1.671
H10	-0.900	-0.141	-1.650

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1342	1.4363	1.4363	2.8936	2.9098	2.1011	2.1008	2.1011	2.1008
C2	2.1342		1.5322	1.5322	1.0868	1.0868	2.2369	2.2345	2.2369	2.2345
C3	1.4363	1.5322		2.0611	2.2244	2.2275	1.0922	1.0924	2.8425	2.8276
C4	1.4363	1.5322	2.0611		2.2244	2.2275	2.8425	2.8276	1.0922	1.0924
H5	2.8936	1.0868	2.2244	2.2244		1.7729	2.4728	3.0467	2.4728	3.0467
H6	2.9098	1.0868	2.2275	2.2275	1.7729		3.0429	2.4737	3.0429	2.4737
H7	2.1011	2.2369	1.0922	2.8425	2.4728	3.0429		1.7791	3.3416	3.7674
H8	2.1008	2.2345	1.0924	2.8276	3.0467	2.4737	1.7791		3.7674	3.3003
H9	2.1011	2.2369	2.8425	1.0922	2.4728	3.0429	3.3416	3.7674		1.7791
H10	2.1008	2.2345	2.8276	1.0924	3.0467	2.4737	3.7674	3.3003	1.7791

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.879	O1	C3	H7	111.683
O1	C3	H8	111.638	O1	C4	C2	91.879
O1	C4	H9	111.683	O1	C4	H10	111.638
C2	C3	H7	115.929	C2	C3	H8	115.700
C2	C4	H9	115.929	C2	C4	H10	115.700
C3	O1	C4	91.699	C3	C2	C4	84.532
C3	C2	H5	115.215	C3	C2	H6	115.486
C4	C2	H5	115.215	C4	C2	H6	115.486
H5	C2	H6	109.301	H7	C3	H8	109.055
H9	C4	H10	109.055

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.593
2	C	-0.375
3	C	-0.074
4	C	-0.074
5	H	0.179
6	H	0.182
7	H	0.190
8	H	0.188
9	H	0.190
10	H	0.188

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

	x	y	z	Total
	-0.031	1.929	0.000	1.929
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.086	0.053	0.000
y	0.053	-27.931	0.000
z	0.000	0.000	-23.063

Traceless
	x	y	z
x	1.412	0.053	0.000
y	0.053	-4.357	0.000
z	0.000	0.000	2.946

Polar
3z²-r²	5.892
x²-y²	3.846
xy	0.053
xz	0.000
yz	0.000

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

	x	y	z
x	5.338	-0.004	0.000
y	-0.004	5.790	0.000
z	0.000	0.000	6.570

<r²> (average value of r²) Å²

<r²>	65.964
(<r²>)^1/2	8.122

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: mPW1PW91/aug-cc-pVTZ

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: mPW1PW91/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)