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 HF/TZVP

	hartrees
Energy at 0K	-191.975585
Energy at 298.15K	-191.983070
HF Energy	-191.975585
Nuclear repulsion energy	129.465344

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 HF/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3223	2928	29.56
2	A₁	3194	2902	6.73
3	A₁	1678	1525	0.03
4	A₁	1620	1472	4.68
5	A₁	1525	1386	8.66
6	A₁	1134	1030	25.26
7	A₁	1018	925	32.29
8	A₁	899	817	3.85
9	A₂	3231	2936	0.00
10	A₂	1339	1216	0.00
11	A₂	1272	1156	0.00
12	A₂	900	818	0.00
13	B₁	3274	2975	75.00
14	B₁	3228	2933	65.74
15	B₁	1315	1195	0.00
16	B₁	1270	1154	6.01
17	B₁	825	749	0.02
18	B₁	106	96	5.30
19	B₂	3185	2894	169.22
20	B₂	1648	1497	2.42
21	B₂	1452	1320	0.08
22	B₂	1393	1266	11.06
23	B₂	1155	1049	133.41
24	B₂	998	907	1.61

Unscaled Zero Point Vibrational Energy (zpe) 20439.8 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 18571.6 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 HF/TZVP

A	B	C
0.41080	0.40150	0.22909

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

Geometric Data calculated at HF/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.050
C2	0.000	0.000	-1.071
C3	0.000	1.028	0.071
C4	0.000	-1.028	0.071
H5	0.883	0.000	-1.695
H6	-0.883	0.000	-1.695
H7	0.884	1.650	0.142
H8	-0.884	1.650	0.142
H9	-0.884	-1.650	0.142
H10	0.884	-1.650	0.142

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1214	1.4193	1.4193	2.8836	2.8836	2.0808	2.0808	2.0808	2.0808
C2	2.1214		1.5364	1.5364	1.0809	1.0809	2.2306	2.2306	2.2306	2.2306
C3	1.4193	1.5364		2.0550	2.2257	2.2257	1.0834	1.0834	2.8207	2.8207
C4	1.4193	1.5364	2.0550		2.2257	2.2257	2.8207	2.8207	1.0834	1.0834
H5	2.8836	1.0809	2.2257	2.2257		1.7655	2.4691	3.0359	3.0359	2.4691
H6	2.8836	1.0809	2.2257	2.2257	1.7655		3.0359	2.4691	2.4691	3.0359
H7	2.0808	2.2306	1.0834	2.8207	2.4691	3.0359		1.7673	3.7440	3.3006
H8	2.0808	2.2306	1.0834	2.8207	3.0359	2.4691	1.7673		3.3006	3.7440
H9	2.0808	2.2306	2.8207	1.0834	3.0359	2.4691	3.7440	3.3006		1.7673
H10	2.0808	2.2306	2.8207	1.0834	2.4691	3.0359	3.3006	3.7440	1.7673

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.647	O1	C3	H7	111.792
O1	C3	H8	111.792	O1	C4	C2	91.647
O1	C4	H9	111.792	O1	C4	H10	111.792
C2	C3	H7	115.651	C2	C3	H8	115.651
C2	C4	H9	115.651	C2	C4	H10	115.651
C3	O1	C4	92.761	C3	C2	C4	83.944
C3	C2	H5	115.405	C3	C2	H6	115.405
C4	C2	H5	115.405	C4	C2	H6	115.405
H5	C2	H6	109.515	H7	C3	H8	109.301
H9	C4	H10	109.301

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.318
2	C	-0.189
3	C	0.027
4	C	0.027
5	H	0.101
6	H	0.101
7	H	0.063
8	H	0.063
9	H	0.063
10	H	0.063

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	-2.215	2.215
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.158	0.000	0.000
y	0.000	-22.777	0.000
z	0.000	0.000	-28.257

Traceless
	x	y	z
x	1.359	0.000	0.000
y	0.000	3.430	0.000
z	0.000	0.000	-4.789

Polar
3z²-r²	-9.578
x²-y²	-1.381
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	4.782	0.000	0.000
y	0.000	5.676	0.000
z	0.000	0.000	4.843

<r²> (average value of r²) Å²

<r²>	65.494
(<r²>)^1/2	8.093

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-191.975585
Energy at 298.15K	-191.983071
HF Energy	-191.975585
Nuclear repulsion energy	129.459729

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 HF/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3274	2975	75.11
2	A'	3228	2933	65.55
3	A'	3222	2928	29.51
4	A'	3194	2902	6.78
5	A'	1678	1525	0.03
6	A'	1620	1472	4.68
7	A'	1525	1386	8.65
8	A'	1315	1195	0.00
9	A'	1270	1154	6.01
10	A'	1133	1030	25.24
11	A'	1018	925	32.31
12	A'	899	817	3.85
13	A'	825	750	0.02
14	A'	107	97	5.30
15	A"	3231	2936	0.00
16	A"	3185	2894	169.15
17	A"	1648	1497	2.42
18	A"	1452	1320	0.09
19	A"	1393	1266	11.05
20	A"	1339	1216	0.00
21	A"	1272	1155	0.00
22	A"	1155	1049	133.37
23	A"	998	907	1.61
24	A"	900	818	0.00

Unscaled Zero Point Vibrational Energy (zpe) 20439.4 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 18571.3 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 HF/TZVP

A	B	C
0.41074	0.40148	0.22907

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

Geometric Data calculated at HF/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	-1.050	0.000
C2	-0.000	1.071	0.000
C3	-0.000	-0.071	1.028
C4	-0.000	-0.071	-1.028
H5	0.883	1.695	0.000
H6	-0.883	1.695	0.000
H7	0.883	-0.141	1.651
H8	-0.884	-0.142	1.650
H9	0.883	-0.141	-1.651
H10	-0.884	-0.142	-1.650

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1215	1.4194	1.4194	2.8833	2.8838	2.0809	2.0810	2.0809	2.0810
C2	2.1215		1.5365	1.5365	1.0809	1.0809	2.2306	2.2305	2.2306	2.2305
C3	1.4194	1.5365		2.0552	2.2256	2.2258	1.0834	1.0834	2.8210	2.8207
C4	1.4194	1.5365	2.0552		2.2256	2.2258	2.8210	2.8207	1.0834	1.0834
H5	2.8833	1.0809	2.2256	2.2256		1.7658	2.4688	3.0359	2.4688	3.0359
H6	2.8838	1.0809	2.2258	2.2258	1.7658		3.0359	2.4691	3.0359	2.4691
H7	2.0809	2.2306	1.0834	2.8210	2.4688	3.0359		1.7673	3.3011	3.7441
H8	2.0810	2.2305	1.0834	2.8207	3.0359	2.4691	1.7673		3.7441	3.3004
H9	2.0809	2.2306	2.8210	1.0834	2.4688	3.0359	3.3011	3.7441		1.7673
H10	2.0810	2.2305	2.8207	1.0834	3.0359	2.4691	3.7441	3.3004	1.7673

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.645	O1	C3	H7	111.795
O1	C3	H8	111.797	O1	C4	C2	91.645
O1	C4	H9	111.795	O1	C4	H10	111.797
C2	C3	H7	115.648	C2	C3	H8	115.642
C2	C4	H9	115.648	C2	C4	H10	115.642
C3	O1	C4	92.764	C3	C2	C4	83.946
C3	C2	H5	115.387	C3	C2	H6	115.408
C4	C2	H5	115.387	C4	C2	H6	115.408
H5	C2	H6	109.535	H7	C3	H8	109.308
H9	C4	H10	109.308

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.318
2	C	-0.189
3	C	0.027
4	C	0.027
5	H	0.101
6	H	0.101
7	H	0.063
8	H	0.063
9	H	0.063
10	H	0.063

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

	x	y	z	Total
	-0.001	2.215	0.000	2.215
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.157	0.001	0.000
y	0.001	-28.258	0.000
z	0.000	0.000	-22.777

Traceless
	x	y	z
x	1.360	0.001	0.000
y	0.001	-4.792	0.000
z	0.000	0.000	3.431

Polar
3z²-r²	6.862
x²-y²	4.101
xy	0.001
xz	0.000
yz	0.000

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

	x	y	z
x	4.783	0.000	0.000
y	0.000	4.843	0.000
z	0.000	0.000	5.677

<r²> (average value of r²) Å²

<r²>	65.498
(<r²>)^1/2	8.093

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: HF/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: HF/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)