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/TZVP

	hartrees
Energy at 0K	-192.947454
Energy at 298.15K	-192.954727
HF Energy	-192.947454
Nuclear repulsion energy	128.640674

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3105	2979	24.27
2	A₁	3049	2925	0.98
3	A₁	1546	1484	0.00
4	A₁	1493	1433	5.36
5	A₁	1398	1341	1.33
6	A₁	1072	1029	9.13
7	A₁	958	919	32.70
8	A₁	818	785	2.89
9	A₂	3088	2963	0.00
10	A₂	1243	1192	0.00
11	A₂	1178	1130	0.00
12	A₂	845	811	0.00
13	B₁	3163	3035	27.67
14	B₁	3087	2962	72.12
15	B₁	1207	1158	0.36
16	B₁	1163	1116	2.16
17	B₁	775	743	0.27
18	B₁	71	68	3.27
19	B₂	3039	2916	152.33
20	B₂	1516	1455	0.78
21	B₂	1339	1285	1.02
22	B₂	1279	1227	17.60
23	B₂	1070	1027	103.16
24	B₂	969	930	4.71

Unscaled Zero Point Vibrational Energy (zpe) 19233.1 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 18456.1 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 PBE1PBE/TZVP

A	B	C
0.40797	0.39514	0.22665

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

Geometric Data calculated at PBE1PBE/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	1.029	0.064
C4	0.000	-1.029	0.064
H5	0.890	0.000	-1.700
H6	-0.890	0.000	-1.700
H7	0.892	1.660	0.131
H8	-0.892	1.660	0.131
H9	-0.892	-1.660	0.131
H10	0.892	-1.660	0.131

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1391	1.4369	1.4369	2.9070	2.9070	2.1039	2.1039	2.1039	2.1039
C2	2.1391		1.5329	1.5329	1.0894	1.0894	2.2357	2.2357	2.2357	2.2357
C3	1.4369	1.5329		2.0579	2.2281	2.2281	1.0945	1.0945	2.8337	2.8337
C4	1.4369	1.5329	2.0579		2.2281	2.2281	2.8337	2.8337	1.0945	1.0945
H5	2.9070	1.0894	2.2281	2.2281		1.7797	2.4718	3.0470	3.0470	2.4718
H6	2.9070	1.0894	2.2281	2.2281	1.7797		3.0470	2.4718	2.4718	3.0470
H7	2.1039	2.2357	1.0945	2.8337	2.4718	3.0470		1.7838	3.7686	3.3197
H8	2.1039	2.2357	1.0945	2.8337	3.0470	2.4718	1.7838		3.3197	3.7686
H9	2.1039	2.2357	2.8337	1.0945	3.0470	2.4718	3.7686	3.3197		1.7838
H10	2.1039	2.2357	2.8337	1.0945	2.4718	3.0470	3.3197	3.7686	1.7838

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	92.100	O1	C3	H7	111.719
O1	C3	H8	111.719	O1	C4	C2	92.100
O1	C4	H9	111.719	O1	C4	H10	111.719
C2	C3	H7	115.614	C2	C3	H8	115.614
C2	C4	H9	115.614	C2	C4	H10	115.614
C3	O1	C4	91.471	C3	C2	C4	84.330
C3	C2	H5	115.312	C3	C2	H6	115.312
C4	C2	H5	115.312	C4	C2	H6	115.312
H5	C2	H6	109.547	H7	C3	H8	109.148
H9	C4	H10	109.148

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/TZVP Charges (e)

Number	Element	Mulliken
1	O	-0.207
2	C	-0.233
3	C	-0.127
4	C	-0.127
5	H	0.139
6	H	0.139
7	H	0.104
8	H	0.104
9	H	0.104
10	H	0.104

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	-2.057	2.057
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.150	0.000	0.000
y	0.000	-23.024	0.000
z	0.000	0.000	-27.998

Traceless
	x	y	z
x	1.361	0.000	0.000
y	0.000	3.050	0.000
z	0.000	0.000	-4.411

Polar
3z²-r²	-8.822
x²-y²	-1.126
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	5.096	0.000	0.000
y	0.000	6.111	0.000
z	0.000	0.000	5.148

<r²> (average value of r²) Å²

<r²>	66.047
(<r²>)^1/2	8.127

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBE1PBE/TZVP

	hartrees
Energy at 0K	-192.947454
Energy at 298.15K	-192.954727
HF Energy	-192.947454
Nuclear repulsion energy	128.641968

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3035	27.73
2	A'	3104	2979	24.27
3	A'	3087	2962	72.08
4	A'	3049	2925	0.98
5	A'	1546	1484	0.00
6	A'	1493	1433	5.36
7	A'	1398	1341	1.33
8	A'	1207	1158	0.36
9	A'	1163	1116	2.16
10	A'	1072	1029	9.15
11	A'	958	919	32.68
12	A'	818	785	2.89
13	A'	775	743	0.27
14	A'	71	68	3.27
15	A"	3088	2963	0.00
16	A"	3039	2916	152.34
17	A"	1516	1455	0.78
18	A"	1339	1285	1.02
19	A"	1279	1227	17.60
20	A"	1243	1192	0.00
21	A"	1178	1130	0.00
22	A"	1070	1027	103.19
23	A"	969	930	4.69
24	A"	845	811	0.00

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/TZVP

A	B	C
0.40799	0.39514	0.22666

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

Geometric Data calculated at PBE1PBE/TZVP

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	-0.064	1.029
C4	0.000	-0.064	-1.029
H5	0.890	1.701	0.000
H6	-0.890	1.700	0.000
H7	0.893	-0.132	1.659
H8	-0.891	-0.131	1.661
H9	0.893	-0.132	-1.659
H10	-0.891	-0.131	-1.661

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1391	1.4368	1.4368	2.9078	2.9063	2.1039	2.1039	2.1039	2.1039
C2	2.1391		1.5329	1.5329	1.0894	1.0894	2.2356	2.2357	2.2356	2.2357
C3	1.4368	1.5329		2.0579	2.2283	2.2280	1.0946	1.0945	2.8331	2.8342
C4	1.4368	1.5329	2.0579		2.2283	2.2280	2.8331	2.8342	1.0946	1.0945
H5	2.9078	1.0894	2.2283	2.2283		1.7796	2.4721	3.0469	2.4721	3.0469
H6	2.9063	1.0894	2.2280	2.2280	1.7796		3.0473	2.4716	3.0473	2.4716
H7	2.1039	2.2356	1.0946	2.8331	2.4721	3.0473		1.7839	3.3181	3.7686
H8	2.1039	2.2357	1.0945	2.8342	3.0469	2.4716	1.7839		3.7686	3.3213
H9	2.1039	2.2356	2.8331	1.0946	2.4721	3.0473	3.3181	3.7686		1.7839
H10	2.1039	2.2357	2.8342	1.0945	3.0469	2.4716	3.7686	3.3213	1.7839

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	92.101	O1	C3	H7	111.716
O1	C3	H8	111.724	O1	C4	C2	92.101
O1	C4	H9	111.716	O1	C4	H10	111.724
C2	C3	H7	115.607	C2	C3	H8	115.613
C2	C4	H9	115.607	C2	C4	H10	115.613
C3	O1	C4	91.473	C3	C2	C4	84.326
C3	C2	H5	115.332	C3	C2	H6	115.302
C4	C2	H5	115.332	C4	C2	H6	115.302
H5	C2	H6	109.534	H7	C3	H8	109.151
H9	C4	H10	109.151

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/TZVP Charges (e)

Number	Element	Mulliken
1	O	-0.207
2	C	-0.233
3	C	-0.127
4	C	-0.127
5	H	0.139
6	H	0.139
7	H	0.104
8	H	0.104
9	H	0.104
10	H	0.104

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

	x	y	z	Total
	0.002	2.057	0.000	2.057
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.150	-0.005	0.000
y	-0.005	-27.997	0.000
z	0.000	0.000	-23.024

Traceless
	x	y	z
x	1.360	-0.005	0.000
y	-0.005	-4.410	0.000
z	0.000	0.000	3.049

Polar
3z²-r²	6.099
x²-y²	3.847
xy	-0.005
xz	0.000
yz	0.000

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

	x	y	z
x	5.096	0.000	0.000
y	0.000	5.148	0.000
z	0.000	0.000	6.111

<r²> (average value of r²) Å²

<r²>	66.046
(<r²>)^1/2	8.127

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: PBE1PBE/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: PBE1PBE/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)