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 B1B95/3-21G

	hartrees
Energy at 0K	-191.947983
Energy at 298.15K	-191.955212
HF Energy	-191.947983
Nuclear repulsion energy	126.171477

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3138	3002	16.30
2	A₁	3102	2968	5.19
3	A₁	1597	1527	0.22
4	A₁	1529	1463	4.82
5	A₁	1373	1314	0.64
6	A₁	1026	982	0.15
7	A₁	887	849	12.15
8	A₁	804	769	5.38
9	A₂	3150	3013	0.00
10	A₂	1275	1220	0.00
11	A₂	1141	1091	0.00
12	A₂	877	839	0.00
13	B₁	3202	3063	29.77
14	B₁	3149	3013	55.88
15	B₁	1214	1162	2.11
16	B₁	1102	1054	0.33
17	B₁	765	732	1.65
18	B₁	75	72	3.20
19	B₂	3092	2958	106.69
20	B₂	1566	1498	0.86
21	B₂	1315	1258	20.70
22	B₂	1286	1230	3.15
23	B₂	1007	963	52.51
24	B₂	940	900	15.37

Unscaled Zero Point Vibrational Energy (zpe) 19305.2 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 18469.2 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 B1B95/3-21G

A	B	C
0.38887	0.38290	0.21700

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

Geometric Data calculated at B1B95/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.103
C2	0.000	0.000	-1.077
C3	0.000	1.063	0.052
C4	0.000	-1.063	0.052
H5	0.894	0.000	-1.699
H6	-0.894	0.000	-1.699
H7	0.896	1.682	0.102
H8	-0.896	1.682	0.102
H9	-0.896	-1.682	0.102
H10	0.896	-1.682	0.102

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1809	1.4947	1.4947	2.9415	2.9415	2.1528	2.1528	2.1528	2.1528
C2	2.1809		1.5509	1.5509	1.0885	1.0885	2.2413	2.2413	2.2413	2.2413
C3	1.4947	1.5509		2.1252	2.2348	2.2348	1.0904	1.0904	2.8876	2.8876
C4	1.4947	1.5509	2.1252		2.2348	2.2348	2.8876	2.8876	1.0904	1.0904
H5	2.9415	1.0885	2.2348	2.2348		1.7871	2.4644	3.0456	3.0456	2.4644
H6	2.9415	1.0885	2.2348	2.2348	1.7871		3.0456	2.4644	2.4644	3.0456
H7	2.1528	2.2413	1.0904	2.8876	2.4644	3.0456		1.7920	3.8115	3.3640
H8	2.1528	2.2413	1.0904	2.8876	3.0456	2.4644	1.7920		3.3640	3.8115
H9	2.1528	2.2413	2.8876	1.0904	3.0456	2.4644	3.8115	3.3640		1.7920
H10	2.1528	2.2413	2.8876	1.0904	2.4644	3.0456	3.3640	3.8115	1.7920

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.443	O1	C3	H7	111.817
O1	C3	H8	111.817	O1	C4	C2	91.443
O1	C4	H9	111.817	O1	C4	H10	111.817
C2	C3	H7	114.995	C2	C3	H8	114.995
C2	C4	H9	114.995	C2	C4	H10	114.995
C3	O1	C4	90.618	C3	C2	C4	86.496
C3	C2	H5	114.580	C3	C2	H6	114.580
C4	C2	H5	114.580	C4	C2	H6	114.580
H5	C2	H6	110.350	H7	C3	H8	110.515
H9	C4	H10	110.515

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	O	-0.473
2	C	-0.530
3	C	-0.155
4	C	-0.155
5	H	0.230
6	H	0.230
7	H	0.214
8	H	0.214
9	H	0.214
10	H	0.214

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	-2.320	2.320
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.971	0.000	0.000
y	0.000	-22.286	0.000
z	0.000	0.000	-27.931

Traceless
	x	y	z
x	1.138	0.000	0.000
y	0.000	3.665	0.000
z	0.000	0.000	-4.803

Polar
3z²-r²	-9.605
x²-y²	-1.685
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	4.273	0.000	0.000
y	0.000	5.406	0.000
z	0.000	0.000	4.104

<r²> (average value of r²) Å²

<r²>	67.673
(<r²>)^1/2	8.226

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-191.947983
Energy at 298.15K	-191.955213
HF Energy	-191.947983
Nuclear repulsion energy	126.170115

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3202	3063	29.89
2	A'	3149	3012	55.78
3	A'	3138	3002	16.30
4	A'	3102	2968	5.20
5	A'	1597	1527	0.23
6	A'	1529	1463	4.82
7	A'	1373	1314	0.64
8	A'	1214	1162	2.11
9	A'	1102	1054	0.32
10	A'	1026	982	0.15
11	A'	887	849	12.15
12	A'	804	769	5.38
13	A'	765	732	1.65
14	A'	76	73	3.20
15	A"	3149	3013	0.00
16	A"	3092	2958	106.71
17	A"	1566	1498	0.86
18	A"	1315	1258	20.74
19	A"	1286	1230	3.11
20	A"	1275	1220	0.00
21	A"	1141	1091	0.00
22	A"	1007	963	52.38
23	A"	941	900	15.49
24	A"	877	839	0.00

Unscaled Zero Point Vibrational Energy (zpe) 19305.1 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 18469.2 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 B1B95/3-21G

A	B	C
0.38890	0.38287	0.21700

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

Geometric Data calculated at B1B95/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.001	-1.104	0.000
C2	-0.000	1.077	0.000
C3	-0.000	-0.052	1.063
C4	-0.000	-0.052	-1.063
H5	0.893	1.699	0.000
H6	-0.894	1.699	0.000
H7	0.895	-0.102	1.683
H8	-0.897	-0.103	1.681
H9	0.895	-0.102	-1.683
H10	-0.897	-0.103	-1.681

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1809	1.4948	1.4948	2.9412	2.9423	2.1529	2.1529	2.1529	2.1529
C2	2.1809		1.5508	1.5508	1.0885	1.0885	2.2413	2.2411	2.2413	2.2411
C3	1.4948	1.5508		2.1251	2.2348	2.2350	1.0904	1.0904	2.8881	2.8870
C4	1.4948	1.5508	2.1251		2.2348	2.2350	2.8881	2.8870	1.0904	1.0904
H5	2.9412	1.0885	2.2348	2.2348		1.7869	2.4646	3.0458	2.4646	3.0458
H6	2.9423	1.0885	2.2350	2.2350	1.7869		3.0455	2.4645	3.0455	2.4645
H7	2.1529	2.2413	1.0904	2.8881	2.4646	3.0455		1.7919	3.3656	3.8116
H8	2.1529	2.2411	1.0904	2.8870	3.0458	2.4645	1.7919		3.8116	3.3626
H9	2.1529	2.2413	2.8881	1.0904	2.4646	3.0455	3.3656	3.8116		1.7919
H10	2.1529	2.2411	2.8870	1.0904	3.0458	2.4645	3.8116	3.3626	1.7919

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.448	O1	C3	H7	111.819
O1	C3	H8	111.818	O1	C4	C2	91.448
O1	C4	H9	111.819	O1	C4	H10	111.818
C2	C3	H7	115.007	C2	C3	H8	114.989
C2	C4	H9	115.007	C2	C4	H10	114.989
C3	O1	C4	90.606	C3	C2	C4	86.497
C3	C2	H5	114.581	C3	C2	H6	114.597
C4	C2	H5	114.581	C4	C2	H6	114.597
H5	C2	H6	110.322	H7	C3	H8	110.505
H9	C4	H10	110.505

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	O	-0.473
2	C	-0.530
3	C	-0.155
4	C	-0.155
5	H	0.230
6	H	0.230
7	H	0.214
8	H	0.214
9	H	0.214
10	H	0.214

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

	x	y	z	Total
	-0.003	2.321	0.000	2.321
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.972	0.004	0.000
y	0.004	-27.930	0.000
z	0.000	0.000	-22.285

Traceless
	x	y	z
x	1.135	0.004	0.000
y	0.004	-4.801	0.000
z	0.000	0.000	3.666

Polar
3z²-r²	7.331
x²-y²	3.958
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	4.273	0.000	0.000
y	0.000	4.105	0.000
z	0.000	0.000	5.406

<r²> (average value of r²) Å²

<r²>	67.675
(<r²>)^1/2	8.226

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: B1B95/3-21G

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: B1B95/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)