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 PBEPBEultrafine/3-21G

	hartrees
Energy at 0K	-191.800334
Energy at 298.15K	-191.807466
HF Energy	-191.800334
Nuclear repulsion energy	124.712546

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 PBEPBEultrafine/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3037	3010	20.49
2	A₁	2985	2958	3.65
3	A₁	1548	1534	0.15
4	A₁	1483	1470	3.88
5	A₁	1320	1308	0.63
6	A₁	990	981	0.00
7	A₁	841	833	9.09
8	A₁	774	767	4.47
9	A₂	3026	2999	0.00
10	A₂	1234	1223	0.00
11	A₂	1096	1086	0.00
12	A₂	855	847	0.00
13	B₁	3100	3072	27.75
14	B₁	3026	2998	76.57
15	B₁	1168	1157	2.34
16	B₁	1051	1041	0.05
17	B₁	743	736	1.47
18	B₁	77	76	1.90
19	B₂	2974	2947	130.95
20	B₂	1517	1503	2.20
21	B₂	1258	1247	22.32
22	B₂	1235	1223	1.43
23	B₂	956	947	31.13
24	B₂	901	892	35.53

Unscaled Zero Point Vibrational Energy (zpe) 18596.1 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 18426.8 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 PBEPBEultrafine/3-21G

A	B	C
0.38075	0.37358	0.21206

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

Geometric Data calculated at PBEPBEultrafine/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.122
C2	0.000	0.000	-1.086
C3	0.000	1.073	0.049
C4	0.000	-1.073	0.049
H5	0.903	0.000	-1.714
H6	-0.903	0.000	-1.714
H7	0.906	1.702	0.095
H8	-0.906	1.702	0.095
H9	-0.906	-1.702	0.095
H10	0.906	-1.702	0.095

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.2088	1.5181	1.5181	2.9768	2.9768	2.1844	2.1844	2.1844	2.1844
C2	2.2088		1.5623	1.5623	1.1000	1.1000	2.2611	2.2611	2.2611	2.2611
C3	1.5181	1.5623		2.1466	2.2529	2.2529	1.1035	1.1035	2.9195	2.9195
C4	1.5181	1.5623	2.1466		2.2529	2.2529	2.9195	2.9195	1.1035	1.1035
H5	2.9768	1.1000	2.2529	2.2529		1.8066	2.4838	3.0728	3.0728	2.4838
H6	2.9768	1.1000	2.2529	2.2529	1.8066		3.0728	2.4838	2.4838	3.0728
H7	2.1844	2.2611	1.1035	2.9195	2.4838	3.0728		1.8117	3.8556	3.4034
H8	2.1844	2.2611	1.1035	2.9195	3.0728	2.4838	1.8117		3.4034	3.8556
H9	2.1844	2.2611	2.9195	1.1035	3.0728	2.4838	3.8556	3.4034		1.8117
H10	2.1844	2.2611	2.9195	1.1035	2.4838	3.0728	3.4034	3.8556	1.8117

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.612	O1	C3	H7	111.896
O1	C3	H8	111.896	O1	C4	C2	91.612
O1	C4	H9	111.896	O1	C4	H10	111.896
C2	C3	H7	114.946	C2	C3	H8	114.946
C2	C4	H9	114.946	C2	C4	H10	114.946
C3	O1	C4	89.986	C3	C2	C4	86.790
C3	C2	H5	114.496	C3	C2	H6	114.496
C4	C2	H5	114.496	C4	C2	H6	114.496
H5	C2	H6	110.414	H7	C3	H8	110.357
H9	C4	H10	110.357

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.410
2	C	-0.501
3	C	-0.174
4	C	-0.174
5	H	0.220
6	H	0.220
7	H	0.205
8	H	0.205
9	H	0.205
10	H	0.205

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	-2.147	2.147
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.169	0.000	0.000
y	0.000	-22.638	0.000
z	0.000	0.000	-27.775

Traceless
	x	y	z
x	1.038	0.000	0.000
y	0.000	3.335	0.000
z	0.000	0.000	-4.372

Polar
3z²-r²	-8.744
x²-y²	-1.531
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	4.416	0.000	0.000
y	0.000	5.643	0.000
z	0.000	0.000	4.243

<r²> (average value of r²) Å²

<r²>	68.950
(<r²>)^1/2	8.304

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBEPBEultrafine/3-21G

	hartrees
Energy at 0K	-191.800334
Energy at 298.15K	-191.807468
HF Energy	-191.800334
Nuclear repulsion energy	124.713106

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 PBEPBEultrafine/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3099	3071	28.02
2	A'	3037	3009	20.52
3	A'	3026	2998	76.33
4	A'	2985	2958	3.69
5	A'	1548	1534	0.15
6	A'	1484	1470	3.88
7	A'	1321	1309	0.63
8	A'	1168	1157	2.34
9	A'	1050	1041	0.05
10	A'	990	981	0.00
11	A'	841	833	9.07
12	A'	774	767	4.48
13	A'	743	736	1.48
14	A'	77	77	1.90
15	A"	3026	2998	0.00
16	A"	2973	2946	130.95
17	A"	1517	1503	2.20
18	A"	1258	1247	22.43
19	A"	1235	1224	1.18
20	A"	1234	1223	0.13
21	A"	1096	1086	0.00
22	A"	956	947	30.48
23	A"	901	893	36.14
24	A"	855	847	0.00

Unscaled Zero Point Vibrational Energy (zpe) 18596.2 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 18427.0 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 PBEPBEultrafine/3-21G

A	B	C
0.38079	0.37356	0.21206

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

Geometric Data calculated at PBEPBEultrafine/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.003	-1.123	0.000
C2	0.001	1.086	0.000
C3	0.001	-0.049	1.073
C4	0.001	-0.049	-1.073
H5	0.903	1.715	0.000
H6	-0.903	1.714	0.000
H7	0.908	-0.096	1.700
H8	-0.904	-0.094	1.704
H9	0.908	-0.096	-1.700
H10	-0.904	-0.094	-1.704

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.2088	1.5183	1.5183	2.9790	2.9755	2.1846	2.1845	2.1846	2.1845
C2	2.2088		1.5620	1.5620	1.1000	1.1001	2.2607	2.2612	2.2607	2.2612
C3	1.5183	1.5620		2.1465	2.2533	2.2526	1.1035	1.1035	2.9180	2.9209
C4	1.5183	1.5620	2.1465		2.2533	2.2526	2.9180	2.9209	1.1035	1.1035
H5	2.9790	1.1000	2.2533	2.2533		1.8061	2.4841	3.0725	2.4841	3.0725
H6	2.9755	1.1001	2.2526	2.2526	1.8061		3.0731	2.4838	3.0731	2.4838
H7	2.1846	2.2607	1.1035	2.9180	2.4841	3.0731		1.8116	3.3996	3.8556
H8	2.1845	2.2612	1.1035	2.9209	3.0725	2.4838	1.8116		3.8556	3.4075
H9	2.1846	2.2607	2.9180	1.1035	2.4841	3.0731	3.3996	3.8556		1.8116
H10	2.1845	2.2612	2.9209	1.1035	3.0725	2.4838	3.8556	3.4075	1.8116

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.617	O1	C3	H7	111.898
O1	C3	H8	111.889	O1	C4	C2	91.617
O1	C4	H9	111.898	O1	C4	H10	111.889
C2	C3	H7	114.931	C2	C3	H8	114.980
C2	C4	H9	114.931	C2	C4	H10	114.980
C3	O1	C4	89.963	C3	C2	C4	86.803
C3	C2	H5	114.543	C3	C2	H6	114.483
C4	C2	H5	114.543	C4	C2	H6	114.483
H5	C2	H6	110.353	H7	C3	H8	110.342
H9	C4	H10	110.342

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.410
2	C	-0.501
3	C	-0.174
4	C	-0.174
5	H	0.220
6	H	0.220
7	H	0.205
8	H	0.205
9	H	0.205
10	H	0.205

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

	x	y	z	Total
	0.006	2.147	0.000	2.147
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.171	-0.009	0.000
y	-0.009	-27.774	0.000
z	0.000	0.000	-22.636

Traceless
	x	y	z
x	1.034	-0.009	0.000
y	-0.009	-4.370	0.000
z	0.000	0.000	3.336

Polar
3z²-r²	6.672
x²-y²	3.602
xy	-0.009
xz	0.000
yz	0.000

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

	x	y	z
x	4.416	0.001	0.000
y	0.001	4.244	0.000
z	0.000	0.000	5.643

<r²> (average value of r²) Å²

<r²>	68.950
(<r²>)^1/2	8.304

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: PBEPBEultrafine/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: PBEPBEultrafine/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)