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 PBE1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-192.907885
Energy at 298.15K	-192.915037
HF Energy	-192.907885
Nuclear repulsion energy	128.251949

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 PBE1PBE/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3110	2990	26.17
2	A₁	3052	2935	0.21
3	A₁	1526	1468	0.00
4	A₁	1474	1417	4.43
5	A₁	1364	1312	1.12
6	A₁	1075	1034	7.53
7	A₁	957	921	31.69
8	A₁	813	782	5.48
9	A₂	3097	2979	0.00
10	A₂	1225	1178	0.00
11	A₂	1156	1111	0.00
12	A₂	831	799	0.00
13	B₁	3172	3051	27.85
14	B₁	3096	2977	67.50
15	B₁	1188	1142	0.09
16	B₁	1140	1097	1.89
17	B₁	764	734	0.31
18	B₁	19	18	3.50
19	B₂	3043	2926	157.35
20	B₂	1496	1439	0.36
21	B₂	1298	1248	1.35
22	B₂	1245	1197	7.79
23	B₂	1071	1029	100.41
24	B₂	967	930	5.20

Unscaled Zero Point Vibrational Energy (zpe) 19089.3 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 18356.2 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 PBE1PBE/aug-cc-pVDZ

A	B	C
0.40437	0.39412	0.22551

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

Geometric Data calculated at PBE1PBE/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	-1.072
C3	0.000	1.033	0.063
C4	0.000	-1.033	0.063
H5	0.894	0.000	-1.705
H6	-0.894	0.000	-1.705
H7	0.897	1.667	0.136
H8	-0.897	1.667	0.136
H9	-0.897	-1.667	0.136
H10	0.897	-1.667	0.136

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1399	1.4409	1.4409	2.9131	2.9131	2.1098	2.1098	2.1098	2.1098
C2	2.1399		1.5355	1.5355	1.0952	1.0952	2.2460	2.2460	2.2460	2.2460
C3	1.4409	1.5355		2.0668	2.2348	2.2348	1.1006	1.1006	2.8465	2.8465
C4	1.4409	1.5355	2.0668		2.2348	2.2348	2.8465	2.8465	1.1006	1.1006
H5	2.9131	1.0952	2.2348	2.2348		1.7880	2.4838	3.0622	3.0622	2.4838
H6	2.9131	1.0952	2.2348	2.2348	1.7880		3.0622	2.4838	2.4838	3.0622
H7	2.1098	2.2460	1.1006	2.8465	2.4838	3.0622		1.7939	3.7862	3.3343
H8	2.1098	2.2460	1.1006	2.8465	3.0622	2.4838	1.7939		3.3343	3.7862
H9	2.1098	2.2460	2.8465	1.1006	3.0622	2.4838	3.7862	3.3343		1.7939
H10	2.1098	2.2460	2.8465	1.1006	2.4838	3.0622	3.3343	3.7862	1.7939

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.878	O1	C3	H7	111.518
O1	C3	H8	111.518	O1	C4	C2	91.878
O1	C4	H9	111.518	O1	C4	H10	111.518
C2	C3	H7	115.879	C2	C3	H8	115.879
C2	C4	H9	115.879	C2	C4	H10	115.879
C3	O1	C4	91.643	C3	C2	C4	84.602
C3	C2	H5	115.293	C3	C2	H6	115.293
C4	C2	H5	115.293	C4	C2	H6	115.293
H5	C2	H6	109.427	H7	C3	H8	109.159
H9	C4	H10	109.159

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.746
2	C	0.582
3	C	1.084
4	C	1.084
5	H	-0.321
6	H	-0.321
7	H	-0.340
8	H	-0.340
9	H	-0.340
10	H	-0.340

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	-1.942	1.942
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.245	0.000	0.000
y	0.000	-23.236	0.000
z	0.000	0.000	-28.091

Traceless
	x	y	z
x	1.419	0.000	0.000
y	0.000	2.932	0.000
z	0.000	0.000	-4.351

Polar
3z²-r²	-8.702
x²-y²	-1.009
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	5.407	0.000	0.000
y	0.000	6.668	0.000
z	0.000	0.000	5.844

<r²> (average value of r²) Å²

<r²>	66.435
(<r²>)^1/2	8.151

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBE1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-192.907885
Energy at 298.15K	-192.915038
HF Energy	-192.907885
Nuclear repulsion energy	128.251187

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 PBE1PBE/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3050	27.90
2	A'	3109	2990	26.18
3	A'	3096	2977	67.45
4	A'	3052	2935	0.21
5	A'	1526	1468	0.00
6	A'	1474	1418	4.43
7	A'	1364	1312	1.12
8	A'	1188	1142	0.09
9	A'	1140	1097	1.90
10	A'	1075	1034	7.54
11	A'	957	921	31.68
12	A'	813	782	5.47
13	A'	764	734	0.31
14	A'	20	19	3.50
15	A"	3098	2979	0.00
16	A"	3043	2926	157.33
17	A"	1496	1439	0.36
18	A"	1298	1248	1.35
19	A"	1245	1197	7.78
20	A"	1225	1178	0.00
21	A"	1156	1111	0.00
22	A"	1071	1029	100.41
23	A"	967	930	5.19
24	A"	831	799	0.00

Unscaled Zero Point Vibrational Energy (zpe) 19089.4 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 18356.4 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 PBE1PBE/aug-cc-pVDZ

A	B	C
0.40436	0.39412	0.22551

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

Geometric Data calculated at PBE1PBE/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.001	-1.067	0.000
C2	-0.000	1.072	0.000
C3	-0.000	-0.063	1.033
C4	-0.000	-0.063	-1.033
H5	0.894	1.705	0.000
H6	-0.894	1.705	0.000
H7	0.896	-0.136	1.668
H8	-0.898	-0.137	1.666
H9	0.896	-0.136	-1.668
H10	-0.898	-0.137	-1.666

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1398	1.4409	1.4409	2.9126	2.9138	2.1098	2.1098	2.1098	2.1098
C2	2.1398		1.5355	1.5355	1.0952	1.0952	2.2461	2.2459	2.2461	2.2459
C3	1.4409	1.5355		2.0669	2.2347	2.2350	1.1006	1.1006	2.8471	2.8460
C4	1.4409	1.5355	2.0669		2.2347	2.2350	2.8471	2.8460	1.1006	1.1006
H5	2.9126	1.0952	2.2347	2.2347		1.7879	2.4838	3.0623	2.4838	3.0623
H6	2.9138	1.0952	2.2350	2.2350	1.7879		3.0620	2.4839	3.0620	2.4839
H7	2.1098	2.2461	1.1006	2.8471	2.4838	3.0620		1.7939	3.3358	3.7862
H8	2.1098	2.2459	1.1006	2.8460	3.0623	2.4839	1.7939		3.7862	3.3328
H9	2.1098	2.2461	2.8471	1.1006	2.4838	3.0620	3.3358	3.7862		1.7939
H10	2.1098	2.2459	2.8460	1.1006	3.0623	2.4839	3.7862	3.3328	1.7939

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.876	O1	C3	H7	111.520
O1	C3	H8	111.518	O1	C4	C2	91.876
O1	C4	H9	111.520	O1	C4	H10	111.518
C2	C3	H7	115.886	C2	C3	H8	115.869
C2	C4	H9	115.886	C2	C4	H10	115.869
C3	O1	C4	91.646	C3	C2	C4	84.603
C3	C2	H5	115.287	C3	C2	H6	115.307
C4	C2	H5	115.287	C4	C2	H6	115.307
H5	C2	H6	109.416	H7	C3	H8	109.162
H9	C4	H10	109.162

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.746
2	C	0.582
3	C	1.084
4	C	1.084
5	H	-0.321
6	H	-0.321
7	H	-0.340
8	H	-0.340
9	H	-0.340
10	H	-0.340

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

	x	y	z	Total
	-0.002	1.942	0.000	1.942
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.245	0.004	0.000
y	0.004	-28.091	0.000
z	0.000	0.000	-23.236

Traceless
	x	y	z
x	1.419	0.004	0.000
y	0.004	-4.351	0.000
z	0.000	0.000	2.932

Polar
3z²-r²	5.864
x²-y²	3.846
xy	0.004
xz	0.000
yz	0.000

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

	x	y	z
x	5.407	-0.000	0.000
y	-0.000	5.844	0.000
z	0.000	0.000	6.668

<r²> (average value of r²) Å²

<r²>	66.436
(<r²>)^1/2	8.151

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: PBE1PBE/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: PBE1PBE/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)