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/TZVP

	hartrees
Energy at 0K	-193.126340
Energy at 298.15K	-193.133623
HF Energy	-193.126340
Nuclear repulsion energy	128.646742

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3109	2966	24.96
2	A₁	3055	2914	1.01
3	A₁	1552	1480	0.00
4	A₁	1499	1431	5.07
5	A₁	1401	1336	1.55
6	A₁	1070	1020	9.09
7	A₁	955	911	32.99
8	A₁	820	782	2.98
9	A₂	3094	2952	0.00
10	A₂	1246	1189	0.00
11	A₂	1180	1126	0.00
12	A₂	847	808	0.00
13	B₁	3167	3021	29.41
14	B₁	3093	2951	71.95
15	B₁	1210	1155	0.33
16	B₁	1165	1112	2.22
17	B₁	777	741	0.27
18	B₁	75	71	3.41
19	B₂	3045	2905	152.68
20	B₂	1522	1452	0.85
21	B₂	1342	1281	1.00
22	B₂	1282	1223	16.57
23	B₂	1065	1016	102.41
24	B₂	967	922	4.72

Unscaled Zero Point Vibrational Energy (zpe) 19268.9 cm^-1
Scaled (by 0.954) Zero Point Vibrational Energy (zpe) 18382.6 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 mPW1PW91/TZVP

A	B	C
0.40782	0.39528	0.22657

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

Geometric Data calculated at mPW1PW91/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	-1.072
C3	0.000	1.030	0.064
C4	0.000	-1.030	0.064
H5	0.889	0.000	-1.700
H6	-0.889	0.000	-1.700
H7	0.891	1.659	0.131
H8	-0.891	1.659	0.131
H9	-0.891	-1.659	0.131
H10	0.891	-1.659	0.131

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1391	1.4375	1.4375	2.9060	2.9060	2.1031	2.1031	2.1031	2.1031
C2	2.1391		1.5332	1.5332	1.0880	1.0880	2.2350	2.2350	2.2350	2.2350
C3	1.4375	1.5332		2.0593	2.2272	2.2272	1.0930	1.0930	2.8336	2.8336
C4	1.4375	1.5332	2.0593		2.2272	2.2272	2.8336	2.8336	1.0930	1.0930
H5	2.9060	1.0880	2.2272	2.2272		1.7772	2.4711	3.0450	3.0450	2.4711
H6	2.9060	1.0880	2.2272	2.2272	1.7772		3.0450	2.4711	2.4711	3.0450
H7	2.1031	2.2350	1.0930	2.8336	2.4711	3.0450		1.7815	3.7668	3.3189
H8	2.1031	2.2350	1.0930	2.8336	3.0450	2.4711	1.7815		3.3189	3.7668
H9	2.1031	2.2350	2.8336	1.0930	3.0450	2.4711	3.7668	3.3189		1.7815
H10	2.1031	2.2350	2.8336	1.0930	2.4711	3.0450	3.3189	3.7668	1.7815

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	92.064	O1	C3	H7	111.703
O1	C3	H8	111.703	O1	C4	C2	92.064
O1	C4	H9	111.703	O1	C4	H10	111.703
C2	C3	H7	115.631	C2	C3	H8	115.631
C2	C4	H9	115.631	C2	C4	H10	115.631
C3	O1	C4	91.493	C3	C2	C4	84.379
C3	C2	H5	115.308	C3	C2	H6	115.308
C4	C2	H5	115.308	C4	C2	H6	115.308
H5	C2	H6	109.527	H7	C3	H8	109.167
H9	C4	H10	109.167

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/TZVP Charges (e)

Number	Element	Mulliken
1	O	-0.222
2	C	-0.235
3	C	-0.111
4	C	-0.111
5	H	0.136
6	H	0.136
7	H	0.102
8	H	0.102
9	H	0.102
10	H	0.102

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	-2.068	2.068
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.080	0.000	0.000
y	0.000	-22.934	0.000
z	0.000	0.000	-27.943

Traceless
	x	y	z
x	1.359	0.000	0.000
y	0.000	3.077	0.000
z	0.000	0.000	-4.436

Polar
3z²-r²	-8.871
x²-y²	-1.146
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	5.056	0.000	0.000
y	0.000	6.070	0.000
z	0.000	0.000	5.121

<r²> (average value of r²) Å²

<r²>	65.998
(<r²>)^1/2	8.124

Conformer 2 (CS)

Jump to S1C1

Energy calculated at mPW1PW91/TZVP

	hartrees
Energy at 0K	-193.126340
Energy at 298.15K	-193.133623
HF Energy	-193.126340
Nuclear repulsion energy	128.648649

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	3021	29.45
2	A'	3109	2966	24.98
3	A'	3093	2951	71.97
4	A'	3055	2914	1.01
5	A'	1552	1480	0.00
6	A'	1500	1431	5.07
7	A'	1401	1336	1.55
8	A'	1210	1155	0.33
9	A'	1165	1112	2.22
10	A'	1070	1020	9.14
11	A'	955	911	32.95
12	A'	820	782	2.97
13	A'	777	741	0.28
14	A'	75	71	3.41
15	A"	3094	2952	0.00
16	A"	3045	2905	152.73
17	A"	1522	1452	0.85
18	A"	1342	1281	1.00
19	A"	1282	1223	16.55
20	A"	1246	1189	0.00
21	A"	1180	1126	0.00
22	A"	1066	1017	102.50
23	A"	967	922	4.68
24	A"	847	808	0.00

Unscaled Zero Point Vibrational Energy (zpe) 19268.9 cm^-1
Scaled (by 0.954) Zero Point Vibrational Energy (zpe) 18382.5 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 mPW1PW91/TZVP

A	B	C
0.40781	0.39532	0.22658

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

Geometric Data calculated at mPW1PW91/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.002	-1.067	0.000
C2	0.001	1.072	0.000
C3	0.001	-0.064	1.030
C4	0.001	-0.064	-1.030
H5	0.889	1.700	0.000
H6	-0.888	1.699	0.000
H7	0.892	-0.132	1.658
H8	-0.889	-0.130	1.661
H9	0.892	-0.132	-1.658
H10	-0.889	-0.130	-1.661

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1390	1.4374	1.4374	2.9072	2.9048	2.1031	2.1032	2.1031	2.1032
C2	2.1390		1.5332	1.5332	1.0880	1.0880	2.2348	2.2350	2.2348	2.2350
C3	1.4374	1.5332		2.0593	2.2276	2.2270	1.0930	1.0930	2.8327	2.8346
C4	1.4374	1.5332	2.0593		2.2276	2.2270	2.8327	2.8346	1.0930	1.0930
H5	2.9072	1.0880	2.2276	2.2276		1.7771	2.4714	3.0448	2.4714	3.0448
H6	2.9048	1.0880	2.2270	2.2270	1.7771		3.0453	2.4708	3.0453	2.4708
H7	2.1031	2.2348	1.0930	2.8327	2.4714	3.0453		1.7815	3.3164	3.7669
H8	2.1032	2.2350	1.0930	2.8346	3.0448	2.4708	1.7815		3.7669	3.3217
H9	2.1031	2.2348	2.8327	1.0930	2.4714	3.0453	3.3164	3.7669		1.7815
H10	2.1032	2.2350	2.8346	1.0930	3.0448	2.4708	3.7669	3.3217	1.7815

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	92.060	O1	C3	H7	111.711
O1	C3	H8	111.719	O1	C4	C2	92.060
O1	C4	H9	111.711	O1	C4	H10	111.719
C2	C3	H7	115.614	C2	C3	H8	115.634
C2	C4	H9	115.614	C2	C4	H10	115.634
C3	O1	C4	91.505	C3	C2	C4	84.376
C3	C2	H5	115.338	C3	C2	H6	115.288
C4	C2	H5	115.338	C4	C2	H6	115.288
H5	C2	H6	109.513	H7	C3	H8	109.166
H9	C4	H10	109.166

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/TZVP Charges (e)

Number	Element	Mulliken
1	O	-0.222
2	C	-0.235
3	C	-0.111
4	C	-0.111
5	H	0.136
6	H	0.136
7	H	0.101
8	H	0.102
9	H	0.101
10	H	0.102

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

	x	y	z	Total
	0.004	2.068	0.000	2.068
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.081	-0.007	0.000
y	-0.007	-27.942	0.000
z	0.000	0.000	-22.934

Traceless
	x	y	z
x	1.358	-0.007	0.000
y	-0.007	-4.435	0.000
z	0.000	0.000	3.077

Polar
3z²-r²	6.154
x²-y²	3.861
xy	-0.007
xz	0.000
yz	0.000

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

	x	y	z
x	5.056	0.000	0.000
y	0.000	5.121	0.000
z	0.000	0.000	6.070

<r²> (average value of r²) Å²

<r²>	65.997
(<r²>)^1/2	8.124

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: mPW1PW91/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: mPW1PW91/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)