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 B2PLYP/6-311G*

	hartrees
Energy at 0K	-192.939549
Energy at 298.15K	-192.946798
HF Energy	-192.740479
Nuclear repulsion energy	128.119075

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 B2PLYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3105	3105	31.25
2	A₁	3061	3061	3.07
3	A₁	1580	1580	0.03
4	A₁	1526	1526	4.25
5	A₁	1407	1407	2.58
6	A₁	1059	1059	5.97
7	A₁	936	936	31.76
8	A₁	822	822	4.50
9	A₂	3102	3102	0.00
10	A₂	1261	1261	0.00
11	A₂	1184	1184	0.00
12	A₂	857	857	0.00
13	B₁	3163	3163	49.18
14	B₁	3099	3099	86.18
15	B₁	1218	1218	0.63
16	B₁	1170	1170	2.73
17	B₁	779	779	0.11
18	B₁	63	63	2.81
19	B₂	3052	3052	168.03
20	B₂	1551	1551	2.01
21	B₂	1335	1335	0.62
22	B₂	1285	1285	11.87
23	B₂	1044	1044	96.19
24	B₂	960	960	6.28

Unscaled Zero Point Vibrational Energy (zpe) 19308.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19308.7 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 B2PLYP/6-311G*

A	B	C
0.40423	0.39210	0.22448

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

Geometric Data calculated at B2PLYP/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.073
C2	0.000	0.000	-1.076
C3	0.000	1.036	0.063
C4	0.000	-1.036	0.063
H5	0.889	0.000	-1.706
H6	-0.889	0.000	-1.706
H7	0.892	1.664	0.133
H8	-0.892	1.664	0.133
H9	-0.892	-1.664	0.133
H10	0.892	-1.664	0.133

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1489	1.4460	1.4460	2.9169	2.9169	2.1093	2.1093	2.1093	2.1093
C2	2.1489		1.5398	1.5398	1.0893	1.0893	2.2421	2.2421	2.2421	2.2421
C3	1.4460	1.5398		2.0711	2.2342	2.2342	1.0935	1.0935	2.8442	2.8442
C4	1.4460	1.5398	2.0711		2.2342	2.2342	2.8442	2.8442	1.0935	1.0935
H5	2.9169	1.0893	2.2342	2.2342		1.7785	2.4796	3.0530	3.0530	2.4796
H6	2.9169	1.0893	2.2342	2.2342	1.7785		3.0530	2.4796	2.4796	3.0530
H7	2.1093	2.2421	1.0935	2.8442	2.4796	3.0530		1.7837	3.7765	3.3287
H8	2.1093	2.2421	1.0935	2.8442	3.0530	2.4796	1.7837		3.3287	3.7765
H9	2.1093	2.2421	2.8442	1.0935	3.0530	2.4796	3.7765	3.3287		1.7837
H10	2.1093	2.2421	2.8442	1.0935	2.4796	3.0530	3.3287	3.7765	1.7837

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	92.005	O1	C3	H7	111.567
O1	C3	H8	111.567	O1	C4	C2	92.005
O1	C4	H9	111.567	O1	C4	H10	111.567
C2	C3	H7	115.699	C2	C3	H8	115.699
C2	C4	H9	115.699	C2	C4	H10	115.699
C3	O1	C4	91.471	C3	C2	C4	84.519
C3	C2	H5	115.306	C3	C2	H6	115.306
C4	C2	H5	115.306	C4	C2	H6	115.306
H5	C2	H6	109.443	H7	C3	H8	109.301
H9	C4	H10	109.301

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G* Charges (e)

Number	Element	Mulliken
1	O	-0.357
2	C	-0.554
3	C	-0.155
4	C	-0.155
5	H	0.223
6	H	0.223
7	H	0.194
8	H	0.194
9	H	0.194
10	H	0.194

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	-2.018	2.018
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.301	0.000	0.000
y	0.000	-23.164	0.000
z	0.000	0.000	-28.135

Traceless
	x	y	z
x	1.348	0.000	0.000
y	0.000	3.054	0.000
z	0.000	0.000	-4.402

Polar
3z²-r²	-8.804
x²-y²	-1.137
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	4.768	0.000	0.000
y	0.000	5.804	0.000
z	0.000	0.000	4.757

<r²> (average value of r²) Å²

<r²>	66.541
(<r²>)^1/2	8.157

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B2PLYP/6-311G*

	hartrees
Energy at 0K	-192.939549
Energy at 298.15K	-192.946798
HF Energy	-192.740481
Nuclear repulsion energy	128.121963

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 B2PLYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3162	49.36
2	A'	3105	3105	31.26
3	A'	3099	3099	86.04
4	A'	3061	3061	3.08
5	A'	1580	1580	0.04
6	A'	1526	1526	4.25
7	A'	1407	1407	2.58
8	A'	1218	1218	0.63
9	A'	1170	1170	2.74
10	A'	1059	1059	5.97
11	A'	936	936	31.77
12	A'	822	822	4.50
13	A'	779	779	0.11
14	A'	63	63	2.81
15	A"	3102	3102	0.00
16	A"	3052	3052	168.06
17	A"	1552	1552	2.01
18	A"	1335	1335	0.62
19	A"	1285	1285	11.86
20	A"	1261	1261	0.00
21	A"	1184	1184	0.00
22	A"	1044	1044	96.21
23	A"	960	960	6.28
24	A"	857	857	0.00

Unscaled Zero Point Vibrational Energy (zpe) 19308.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19308.9 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 B2PLYP/6-311G*

A	B	C
0.40425	0.39213	0.22449

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

Geometric Data calculated at B2PLYP/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	-1.073	0.000
C2	-0.000	1.076	0.000
C3	0.000	-0.063	1.036
C4	0.000	-0.063	-1.036
H5	0.889	1.706	0.000
H6	-0.889	1.706	0.000
H7	0.892	-0.133	1.664
H8	-0.892	-0.132	1.664
H9	0.892	-0.133	-1.664
H10	-0.892	-0.132	-1.664

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1488	1.4460	1.4460	2.9170	2.9169	2.1092	2.1093	2.1092	2.1093
C2	2.1488		1.5398	1.5398	1.0893	1.0893	2.2421	2.2420	2.2421	2.2420
C3	1.4460	1.5398		2.0710	2.2342	2.2342	1.0935	1.0935	2.8442	2.8442
C4	1.4460	1.5398	2.0710		2.2342	2.2342	2.8442	2.8442	1.0935	1.0935
H5	2.9170	1.0893	2.2342	2.2342		1.7783	2.4798	3.0529	2.4798	3.0529
H6	2.9169	1.0893	2.2342	2.2342	1.7783		3.0530	2.4795	3.0530	2.4795
H7	2.1092	2.2421	1.0935	2.8442	2.4798	3.0530		1.7837	3.3287	3.7765
H8	2.1093	2.2420	1.0935	2.8442	3.0529	2.4795	1.7837		3.7765	3.3286
H9	2.1092	2.2421	2.8442	1.0935	2.4798	3.0530	3.3287	3.7765		1.7837
H10	2.1093	2.2420	2.8442	1.0935	3.0529	2.4795	3.7765	3.3286	1.7837

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	92.003	O1	C3	H7	111.566
O1	C3	H8	111.573	O1	C4	C2	92.003
O1	C4	H9	111.566	O1	C4	H10	111.573
C2	C3	H7	115.704	C2	C3	H8	115.692
C2	C4	H9	115.704	C2	C4	H10	115.692
C3	O1	C4	91.472	C3	C2	C4	84.522
C3	C2	H5	115.315	C3	C2	H6	115.310
C4	C2	H5	115.315	C4	C2	H6	115.310
H5	C2	H6	109.422	H7	C3	H8	109.300
H9	C4	H10	109.300

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G* Charges (e)

Number	Element	Mulliken
1	O	-0.357
2	C	-0.554
3	C	-0.155
4	C	-0.155
5	H	0.223
6	H	0.223
7	H	0.194
8	H	0.194
9	H	0.194
10	H	0.194

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

	x	y	z	Total
	0.000	2.018	0.000	2.018
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.302	-0.000	0.000
y	-0.000	-28.134	0.000
z	0.000	0.000	-23.164

Traceless
	x	y	z
x	1.347	-0.000	0.000
y	-0.000	-4.401	0.000
z	0.000	0.000	3.054

Polar
3z²-r²	6.108
x²-y²	3.832
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	4.768	-0.000	0.000
y	-0.000	4.757	0.000
z	0.000	0.000	5.803

<r²> (average value of r²) Å²

<r²>	66.539
(<r²>)^1/2	8.157

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: B2PLYP/6-311G*

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: B2PLYP/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)