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/3-21G*

	hartrees
Energy at 0K	-191.818781
Energy at 298.15K	-191.826032
HF Energy	-191.818781
Nuclear repulsion energy	125.950355

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3129	3004	15.89
2	A₁	3092	2968	5.09
3	A₁	1594	1530	0.22
4	A₁	1526	1465	5.24
5	A₁	1371	1316	0.78
6	A₁	1028	987	0.11
7	A₁	888	852	12.14
8	A₁	811	778	5.54
9	A₂	3140	3014	0.00
10	A₂	1276	1225	0.00
11	A₂	1141	1095	0.00
12	A₂	878	843	0.00
13	B₁	3194	3066	27.46
14	B₁	3139	3013	56.13
15	B₁	1215	1166	2.20
16	B₁	1102	1058	0.27
17	B₁	767	736	1.73
18	B₁	90	87	3.14
19	B₂	3082	2958	107.39
20	B₂	1563	1500	0.71
21	B₂	1313	1260	22.23
22	B₂	1285	1233	2.91
23	B₂	1007	966	51.90
24	B₂	941	903	15.76

Unscaled Zero Point Vibrational Energy (zpe) 19286.0 cm^-1
Scaled (by 0.9598) Zero Point Vibrational Energy (zpe) 18510.7 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 PBE1PBE/3-21G*

A	B	C
0.38770	0.38145	0.21633

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

Geometric Data calculated at PBE1PBE/3-21G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.105
C2	0.000	0.000	-1.079
C3	0.000	1.064	0.053
C4	0.000	-1.064	0.053
H5	0.896	0.000	-1.702
H6	-0.896	0.000	-1.702
H7	0.898	1.685	0.102
H8	-0.898	1.685	0.102
H9	-0.898	-1.685	0.102
H10	0.898	-1.685	0.102

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1847	1.4965	1.4965	2.9473	2.9473	2.1571	2.1571	2.1571	2.1571
C2	2.1847		1.5535	1.5535	1.0916	1.0916	2.2457	2.2457	2.2457	2.2457
C3	1.4965	1.5535		2.1276	2.2396	2.2396	1.0935	1.0935	2.8925	2.8925
C4	1.4965	1.5535	2.1276		2.2396	2.2396	2.8925	2.8925	1.0935	1.0935
H5	2.9473	1.0916	2.2396	2.2396		1.7927	2.4691	3.0525	3.0525	2.4691
H6	2.9473	1.0916	2.2396	2.2396	1.7927		3.0525	2.4691	2.4691	3.0525
H7	2.1571	2.2457	1.0935	2.8925	2.4691	3.0525		1.7970	3.8195	3.3703
H8	2.1571	2.2457	1.0935	2.8925	3.0525	2.4691	1.7970		3.3703	3.8195
H9	2.1571	2.2457	2.8925	1.0935	3.0525	2.4691	3.8195	3.3703		1.7970
H10	2.1571	2.2457	2.8925	1.0935	2.4691	3.0525	3.3703	3.8195	1.7970

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.478	O1	C3	H7	111.846
O1	C3	H8	111.846	O1	C4	C2	91.478
O1	C4	H9	111.846	O1	C4	H10	111.846
C2	C3	H7	114.965	C2	C3	H8	114.965
C2	C4	H9	114.965	C2	C4	H10	114.965
C3	O1	C4	90.609	C3	C2	C4	86.434
C3	C2	H5	114.578	C3	C2	H6	114.578
C4	C2	H5	114.578	C4	C2	H6	114.578
H5	C2	H6	110.395	H7	C3	H8	110.496
H9	C4	H10	110.496

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G* Charges (e)

Number	Element	Mulliken
1	O	-0.472
2	C	-0.547
3	C	-0.166
4	C	-0.166
5	H	0.237
6	H	0.237
7	H	0.220
8	H	0.220
9	H	0.220
10	H	0.220

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	-2.313	2.313
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.033	0.000	0.000
y	0.000	-22.370	0.000
z	0.000	0.000	-28.013

Traceless
	x	y	z
x	1.159	0.000	0.000
y	0.000	3.652	0.000
z	0.000	0.000	-4.811

Polar
3z²-r²	-9.622
x²-y²	-1.662
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	4.287	0.000	0.000
y	0.000	5.413	0.000
z	0.000	0.000	4.113

<r²> (average value of r²) Å²

<r²>	67.903
(<r²>)^1/2	8.240

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBE1PBE/3-21G*

	hartrees
Energy at 0K	-191.818781
Energy at 298.15K	-191.826033
HF Energy	-191.818781
Nuclear repulsion energy	125.948139

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3194	3065	27.65
2	A'	3139	3013	55.94
3	A'	3129	3003	15.88
4	A'	3092	2968	5.12
5	A'	1594	1530	0.22
6	A'	1526	1465	5.24
7	A'	1372	1316	0.78
8	A'	1215	1166	2.20
9	A'	1102	1058	0.27
10	A'	1028	987	0.11
11	A'	888	852	12.12
12	A'	811	778	5.55
13	A'	767	736	1.74
14	A'	91	87	3.14
15	A"	3140	3013	0.00
16	A"	3082	2958	107.38
17	A"	1563	1500	0.70
18	A"	1313	1260	22.28
19	A"	1285	1234	2.85
20	A"	1276	1225	0.00
21	A"	1141	1095	0.00
22	A"	1006	966	51.64
23	A"	941	904	15.99
24	A"	878	843	0.00

Unscaled Zero Point Vibrational Energy (zpe) 19285.8 cm^-1
Scaled (by 0.9598) Zero Point Vibrational Energy (zpe) 18510.5 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 PBE1PBE/3-21G*

A	B	C
0.38773	0.38141	0.21632

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

Geometric Data calculated at PBE1PBE/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.001	-1.105	0.000
C2	-0.000	1.079	0.000
C3	-0.000	-0.053	1.064
C4	-0.000	-0.053	-1.064
H5	0.896	1.702	0.000
H6	-0.896	1.703	0.000
H7	0.898	-0.102	1.686
H8	-0.899	-0.102	1.685
H9	0.898	-0.102	-1.686
H10	-0.899	-0.102	-1.685

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1848	1.4966	1.4966	2.9471	2.9482	2.1572	2.1572	2.1572	2.1572
C2	2.1848		1.5533	1.5533	1.0916	1.0916	2.2458	2.2456	2.2458	2.2456
C3	1.4966	1.5533		2.1275	2.2394	2.2397	1.0936	1.0936	2.8929	2.8919
C4	1.4966	1.5533	2.1275		2.2394	2.2397	2.8929	2.8919	1.0936	1.0936
H5	2.9471	1.0916	2.2394	2.2394		1.7924	2.4693	3.0526	2.4693	3.0526
H6	2.9482	1.0916	2.2397	2.2397	1.7924		3.0525	2.4693	3.0525	2.4693
H7	2.1572	2.2458	1.0936	2.8929	2.4693	3.0525		1.7969	3.3717	3.8195
H8	2.1572	2.2456	1.0936	2.8919	3.0526	2.4693	1.7969		3.8195	3.3690
H9	2.1572	2.2458	2.8929	1.0936	2.4693	3.0525	3.3717	3.8195		1.7969
H10	2.1572	2.2456	2.8919	1.0936	3.0526	2.4693	3.8195	3.3690	1.7969

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.485	O1	C3	H7	111.840
O1	C3	H8	111.840	O1	C4	C2	91.485
O1	C4	H9	111.840	O1	C4	H10	111.840
C2	C3	H7	114.984	C2	C3	H8	114.963
C2	C4	H9	114.984	C2	C4	H10	114.963
C3	O1	C4	90.591	C3	C2	C4	86.440
C3	C2	H5	114.578	C3	C2	H6	114.598
C4	C2	H5	114.578	C4	C2	H6	114.598
H5	C2	H6	110.364	H7	C3	H8	110.487
H9	C4	H10	110.487

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G* Charges (e)

Number	Element	Mulliken
1	O	-0.471
2	C	-0.547
3	C	-0.166
4	C	-0.166
5	H	0.237
6	H	0.237
7	H	0.220
8	H	0.220
9	H	0.220
10	H	0.220

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

	x	y	z	Total
	-0.002	2.313	0.000	2.313
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.034	0.003	0.000
y	0.003	-28.011	0.000
z	0.000	0.000	-22.370

Traceless
	x	y	z
x	1.156	0.003	0.000
y	0.003	-4.809	0.000
z	0.000	0.000	3.653

Polar
3z²-r²	7.306
x²-y²	3.977
xy	0.003
xz	0.000
yz	0.000

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

	x	y	z
x	4.287	-0.000	0.000
y	-0.000	4.114	0.000
z	0.000	0.000	5.413

<r²> (average value of r²) Å²

<r²>	67.905
(<r²>)^1/2	8.240

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: PBE1PBE/3-21G*

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/3-21G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)