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/CEP-31G*

	hartrees
Energy at 0K	-35.607024
Energy at 298.15K	-35.614447
HF Energy	-35.607024
Nuclear repulsion energy	72.198804

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3275	2941	42.53
2	A₁	3246	2915	11.95
3	A₁	1683	1511	0.00
4	A₁	1624	1459	4.01
5	A₁	1523	1367	17.85
6	A₁	1140	1024	25.70
7	A₁	1030	925	38.41
8	A₁	893	802	4.55
9	A₂	3290	2954	0.00
10	A₂	1336	1200	0.00
11	A₂	1258	1129	0.00
12	A₂	886	795	0.00
13	B₁	3333	2993	127.58
14	B₁	3286	2951	99.83
15	B₁	1300	1168	0.00
16	B₁	1249	1121	8.09
17	B₁	804	722	0.24
18	B₁	91	82	6.98
19	B₂	3239	2909	230.35
20	B₂	1650	1482	5.57
21	B₂	1437	1290	0.16
22	B₂	1382	1241	4.77
23	B₂	1173	1053	137.69
24	B₂	1010	907	0.99

Unscaled Zero Point Vibrational Energy (zpe) 20568.5 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 18470.5 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 HF/CEP-31G*

A	B	C
0.40461	0.39574	0.22567

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

Geometric Data calculated at HF/CEP-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.056
C2	0.000	0.000	-1.081
C3	0.000	1.036	0.072
C4	0.000	-1.036	0.072
H5	0.889	0.000	-1.708
H6	-0.889	0.000	-1.708
H7	0.889	1.662	0.148
H8	-0.889	1.662	0.148
H9	-0.889	-1.662	0.148
H10	0.889	-1.662	0.148

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1370	1.4283	1.4283	2.9031	2.9031	2.0926	2.0926	2.0926	2.0926
C2	2.1370		1.5502	1.5502	1.0875	1.0875	2.2507	2.2507	2.2507	2.2507
C3	1.4283	1.5502		2.0713	2.2431	2.2431	1.0907	1.0907	2.8419	2.8419
C4	1.4283	1.5502	2.0713		2.2431	2.2431	2.8419	2.8419	1.0907	1.0907
H5	2.9031	1.0875	2.2431	2.2431		1.7776	2.4915	3.0610	3.0610	2.4915
H6	2.9031	1.0875	2.2431	2.2431	1.7776		3.0610	2.4915	2.4915	3.0610
H7	2.0926	2.2507	1.0907	2.8419	2.4915	3.0610		1.7789	3.7707	3.3248
H8	2.0926	2.2507	1.0907	2.8419	3.0610	2.4915	1.7789		3.3248	3.7707
H9	2.0926	2.2507	2.8419	1.0907	3.0610	2.4915	3.7707	3.3248		1.7789
H10	2.0926	2.2507	2.8419	1.0907	2.4915	3.0610	3.3248	3.7707	1.7789

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.603	O1	C3	H7	111.643
O1	C3	H8	111.643	O1	C4	C2	91.603
O1	C4	H9	111.643	O1	C4	H10	111.643
C2	C3	H7	115.822	C2	C3	H8	115.822
C2	C4	H9	115.822	C2	C4	H10	115.822
C3	O1	C4	92.953	C3	C2	C4	83.841
C3	C2	H5	115.389	C3	C2	H6	115.389
C4	C2	H5	115.389	C4	C2	H6	115.389
H5	C2	H6	109.627	H7	C3	H8	109.269
H9	C4	H10	109.269

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.346
2	C	-0.062
3	C	-0.153
4	C	-0.153
5	H	0.121
6	H	0.121
7	H	0.118
8	H	0.118
9	H	0.118
10	H	0.118

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	-2.276	2.276
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.833	0.000	0.000
y	0.000	-22.500	0.000
z	0.000	0.000	-28.213

Traceless
	x	y	z
x	1.523	0.000	0.000
y	0.000	3.523	0.000
z	0.000	0.000	-5.046

Polar
3z²-r²	-10.093
x²-y²	-1.334
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	4.029	0.000	0.000
y	0.000	5.229	0.000
z	0.000	0.000	4.493

<r²> (average value of r²) Å²

<r²>	57.227
(<r²>)^1/2	7.565

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HF/CEP-31G*

	hartrees
Energy at 0K	-35.607024
Energy at 298.15K	-35.614448
HF Energy	-35.607024
Nuclear repulsion energy	72.196410

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3333	2993	128.12
2	A'	3286	2951	99.18
3	A'	3275	2941	42.34
4	A'	3246	2915	12.12
5	A'	1682	1511	0.00
6	A'	1624	1459	4.00
7	A'	1523	1367	17.85
8	A'	1300	1168	0.00
9	A'	1249	1121	8.08
10	A'	1140	1023	25.65
11	A'	1030	925	38.49
12	A'	893	802	4.56
13	A'	805	723	0.24
14	A'	91	82	6.99
15	A"	3290	2954	0.00
16	A"	3239	2909	230.28
17	A"	1650	1482	5.56
18	A"	1437	1290	0.17
19	A"	1382	1241	4.77
20	A"	1336	1200	0.00
21	A"	1258	1129	0.00
22	A"	1173	1053	137.64
23	A"	1010	907	0.99
24	A"	886	795	0.00

Unscaled Zero Point Vibrational Energy (zpe) 20568.2 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 18470.2 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 HF/CEP-31G*

A	B	C
0.40465	0.39564	0.22566

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

Geometric Data calculated at HF/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.001	-1.056	0.000
C2	0.000	1.081	0.000
C3	0.000	-0.072	1.036
C4	0.000	-0.072	-1.036
H5	0.889	1.708	0.000
H6	-0.889	1.708	0.000
H7	0.890	-0.149	1.662
H8	-0.889	-0.147	1.663
H9	0.890	-0.149	-1.662
H10	-0.889	-0.147	-1.663

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1374	1.4284	1.4284	2.9038	2.9030	2.0925	2.0926	2.0925	2.0926
C2	2.1374		1.5502	1.5502	1.0875	1.0876	2.2507	2.2506	2.2507	2.2506
C3	1.4284	1.5502		2.0712	2.2432	2.2430	1.0907	1.0907	2.8413	2.8421
C4	1.4284	1.5502	2.0712		2.2432	2.2430	2.8413	2.8421	1.0907	1.0907
H5	2.9038	1.0875	2.2432	2.2432		1.7777	2.4918	3.0608	2.4918	3.0608
H6	2.9030	1.0876	2.2430	2.2430	1.7777		3.0613	2.4914	3.0613	2.4914
H7	2.0925	2.2507	1.0907	2.8413	2.4918	3.0613		1.7789	3.3235	3.7705
H8	2.0926	2.2506	1.0907	2.8421	3.0608	2.4914	1.7789		3.7705	3.3255
H9	2.0925	2.2507	2.8413	1.0907	2.4918	3.0613	3.3235	3.7705		1.7789
H10	2.0926	2.2506	2.8421	1.0907	3.0608	2.4914	3.7705	3.3255	1.7789

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.615	O1	C3	H7	111.625
O1	C3	H8	111.639	O1	C4	C2	91.615
O1	C4	H9	111.625	O1	C4	H10	111.639
C2	C3	H7	115.828	C2	C3	H8	115.818
C2	C4	H9	115.828	C2	C4	H10	115.818
C3	O1	C4	92.936	C3	C2	C4	83.835
C3	C2	H5	115.396	C3	C2	H6	115.383
C4	C2	H5	115.396	C4	C2	H6	115.383
H5	C2	H6	109.629	H7	C3	H8	109.275
H9	C4	H10	109.275

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.346
2	C	-0.062
3	C	-0.153
4	C	-0.153
5	H	0.121
6	H	0.121
7	H	0.118
8	H	0.118
9	H	0.118
10	H	0.118

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

	x	y	z	Total
	0.002	2.276	0.000	2.276
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.833	-0.004	0.000
y	-0.004	-28.213	0.000
z	0.000	0.000	-22.500

Traceless
	x	y	z
x	1.524	-0.004	0.000
y	-0.004	-5.047	0.000
z	0.000	0.000	3.523

Polar
3z²-r²	7.046
x²-y²	4.380
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	4.029	-0.000	0.000
y	-0.000	4.494	0.000
z	0.000	0.000	5.229

<r²> (average value of r²) Å²

<r²>	57.229
(<r²>)^1/2	7.565

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: HF/CEP-31G*

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/CEP-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)