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/6-31G**

	hartrees
Energy at 0K	-191.918819
Energy at 298.15K	-191.926268
HF Energy	-191.918819
Nuclear repulsion energy	129.418211

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3237	2922	28.94
2	A₁	3204	2892	9.30
3	A₁	1687	1523	0.00
4	A₁	1625	1467	2.27
5	A₁	1527	1378	11.38
6	A₁	1143	1032	21.02
7	A₁	1027	927	31.21
8	A₁	899	811	5.27
9	A₂	3242	2926	0.00
10	A₂	1342	1211	0.00
11	A₂	1269	1145	0.00
12	A₂	903	815	0.00
13	B₁	3289	2969	70.62
14	B₁	3240	2925	82.47
15	B₁	1315	1187	0.36
16	B₁	1266	1143	6.14
17	B₁	825	744	0.01
18	B₁	90	81	4.80
19	B₂	3195	2884	172.43
20	B₂	1657	1495	6.17
21	B₂	1442	1302	0.02
22	B₂	1395	1259	6.98
23	B₂	1171	1057	133.77
24	B₂	1008	910	1.69

Unscaled Zero Point Vibrational Energy (zpe) 20498.5 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 18501.9 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 HF/6-31G**

A	B	C
0.41043	0.40143	0.22893

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

Geometric Data calculated at HF/6-31G**

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	1.027	0.071
C4	0.000	-1.027	0.071
H5	0.883	0.000	-1.698
H6	-0.883	0.000	-1.698
H7	0.883	1.654	0.142
H8	-0.883	1.654	0.142
H9	-0.883	-1.654	0.142
H10	0.883	-1.654	0.142

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1211	1.4190	1.4190	2.8860	2.8860	2.0831	2.0831	2.0831	2.0831
C2	2.1211		1.5363	1.5363	1.0825	1.0825	2.2330	2.2330	2.2330	2.2330
C3	1.4190	1.5363		2.0548	2.2279	2.2279	1.0851	1.0851	2.8237	2.8237
C4	1.4190	1.5363	2.0548		2.2279	2.2279	2.8237	2.8237	1.0851	1.0851
H5	2.8860	1.0825	2.2279	2.2279		1.7654	2.4736	3.0393	3.0393	2.4736
H6	2.8860	1.0825	2.2279	2.2279	1.7654		3.0393	2.4736	2.4736	3.0393
H7	2.0831	2.2330	1.0851	2.8237	2.4736	3.0393		1.7667	3.7496	3.3073
H8	2.0831	2.2330	1.0851	2.8237	3.0393	2.4736	1.7667		3.3073	3.7496
H9	2.0831	2.2330	2.8237	1.0851	3.0393	2.4736	3.7496	3.3073		1.7667
H10	2.0831	2.2330	2.8237	1.0851	2.4736	3.0393	3.3073	3.7496	1.7667

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.643	O1	C3	H7	111.894
O1	C3	H8	111.894	O1	C4	C2	91.643
O1	C4	H9	111.894	O1	C4	H10	111.894
C2	C3	H7	115.747	C2	C3	H8	115.747
C2	C4	H9	115.747	C2	C4	H10	115.747
C3	O1	C4	92.775	C3	C2	C4	83.938
C3	C2	H5	115.492	C3	C2	H6	115.492
C4	C2	H5	115.492	C4	C2	H6	115.492
H5	C2	H6	109.260	H7	C3	H8	108.988
H9	C4	H10	108.988

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G** Charges (e)

Number	Element	Mulliken
1	O	-0.654
2	C	-0.352
3	C	0.147
4	C	0.147
5	H	0.134
6	H	0.134
7	H	0.111
8	H	0.111
9	H	0.111
10	H	0.111

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	-2.198	2.198
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.200	0.000	0.000
y	0.000	-22.577	0.000
z	0.000	0.000	-28.027

Traceless
	x	y	z
x	1.102	0.000	0.000
y	0.000	3.536	0.000
z	0.000	0.000	-4.638

Polar
3z²-r²	-9.277
x²-y²	-1.623
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	4.519	0.000	0.000
y	0.000	5.312	0.000
z	0.000	0.000	4.350

<r²> (average value of r²) Å²

<r²>	65.467
(<r²>)^1/2	8.091

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HF/6-31G**

	hartrees
Energy at 0K	-191.918819
Energy at 298.15K	-191.926267
HF Energy	-191.918819
Nuclear repulsion energy	129.416437

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3289	2969	70.74
2	A'	3241	2925	82.33
3	A'	3237	2922	28.88
4	A'	3204	2892	9.34
5	A'	1687	1523	0.00
6	A'	1625	1467	2.28
7	A'	1527	1378	11.39
8	A'	1315	1187	0.36
9	A'	1266	1143	6.14
10	A'	1143	1032	20.98
11	A'	1027	927	31.28
12	A'	899	811	5.27
13	A'	825	744	0.01
14	A'	90	81	4.80
15	A"	3242	2927	0.00
16	A"	3195	2884	172.44
17	A"	1657	1495	6.17
18	A"	1442	1302	0.03
19	A"	1395	1259	7.00
20	A"	1342	1211	0.00
21	A"	1269	1145	0.00
22	A"	1171	1057	133.71
23	A"	1008	910	1.69
24	A"	903	815	0.00

Rotational Constants (cm^-1) from geometry optimized at HF/6-31G**

A	B	C
0.41051	0.40133	0.22892

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

Geometric Data calculated at HF/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.003	-1.050	0.000
C2	-0.001	1.071	0.000
C3	-0.001	-0.071	1.027
C4	-0.001	-0.071	-1.027
H5	0.882	1.697	0.000
H6	-0.883	1.698	0.000
H7	0.881	-0.141	1.656
H8	-0.885	-0.143	1.652
H9	0.881	-0.141	-1.656
H10	-0.885	-0.143	-1.652

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1214	1.4191	1.4191	2.8849	2.8877	2.0832	2.0832	2.0832	2.0832
C2	2.1214		1.5363	1.5363	1.0825	1.0825	2.2334	2.2324	2.2334	2.2324
C3	1.4191	1.5363		2.0545	2.2276	2.2283	1.0851	1.0851	2.8250	2.8220
C4	1.4191	1.5363	2.0545		2.2276	2.2283	2.8250	2.8220	1.0851	1.0851
H5	2.8849	1.0825	2.2276	2.2276		1.7654	2.4739	3.0393	2.4739	3.0393
H6	2.8877	1.0825	2.2283	2.2283	1.7654		3.0392	2.4732	3.0392	2.4732
H7	2.0832	2.2334	1.0851	2.8250	2.4739	3.0392		1.7665	3.3112	3.7494
H8	2.0832	2.2324	1.0851	2.8220	3.0393	2.4732	1.7665		3.7494	3.3032
H9	2.0832	2.2334	2.8250	1.0851	2.4739	3.0392	3.3112	3.7494		1.7665
H10	2.0832	2.2324	2.8220	1.0851	3.0393	2.4732	3.7494	3.3032	1.7665

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.660	O1	C3	H7	111.899
O1	C3	H8	111.899	O1	C4	C2	91.660
O1	C4	H9	111.899	O1	C4	H10	111.899
C2	C3	H7	115.787	C2	C3	H8	115.697
C2	C4	H9	115.787	C2	C4	H10	115.697
C3	O1	C4	92.754	C3	C2	C4	83.927
C3	C2	H5	115.471	C3	C2	H6	115.519
C4	C2	H5	115.471	C4	C2	H6	115.519
H5	C2	H6	109.257	H7	C3	H8	108.977
H9	C4	H10	108.977

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G** Charges (e)

Number	Element	Mulliken
1	O	-0.654
2	C	-0.352
3	C	0.147
4	C	0.147
5	H	0.134
6	H	0.134
7	H	0.111
8	H	0.111
9	H	0.111
10	H	0.111

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

	x	y	z	Total
	-0.006	2.199	0.000	2.199
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.200	0.008	0.000
y	0.008	-28.027	0.000
z	0.000	0.000	-22.577

Traceless
	x	y	z
x	1.102	0.008	0.000
y	0.008	-4.638	0.000
z	0.000	0.000	3.536

Polar
3z²-r²	7.073
x²-y²	3.826
xy	0.008
xz	0.000
yz	0.000

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

	x	y	z
x	4.519	-0.000	0.000
y	-0.000	4.350	0.000
z	0.000	0.000	5.312

<r²> (average value of r²) Å²

<r²>	65.468
(<r²>)^1/2	8.091

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: HF/6-31G**

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/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)