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/STO-3G

	hartrees
Energy at 0K	-189.533528
Energy at 298.15K	-189.541030
HF Energy	-189.533528
Nuclear repulsion energy	127.485659

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3631	2965	0.00
2	A₁	3571	2916	0.04
3	A₁	1839	1501	0.20
4	A₁	1797	1467	0.02
5	A₁	1652	1348	2.46
6	A₁	1259	1028	0.23
7	A₁	1144	934	0.48
8	A₁	970	792	0.27
9	A₂	3689	3012	0.00
10	A₂	1438	1174	0.00
11	A₂	1299	1061	0.00
12	A₂	968	791	0.00
13	B₁	3762	3072	0.21
14	B₁	3692	3014	9.43
15	B₁	1413	1154	0.00
16	B₁	1286	1050	11.08
17	B₁	886	723	0.13
18	B₁	157	128	3.83
19	B₂	3567	2913	6.47
20	B₂	1812	1479	6.02
21	B₂	1557	1271	0.39
22	B₂	1532	1251	6.14
23	B₂	1350	1102	17.87
24	B₂	1147	937	1.54

Unscaled Zero Point Vibrational Energy (zpe) 22708.3 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 18541.3 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/STO-3G

A	B	C
0.39704	0.39120	0.22187

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

Geometric Data calculated at HF/STO-3G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.078
C2	0.000	0.000	-1.076
C3	0.000	1.046	0.064
C4	0.000	-1.046	0.064
H5	0.888	0.000	-1.701
H6	-0.888	0.000	-1.701
H7	0.890	1.681	0.117
H8	-0.890	1.681	0.117
H9	-0.890	-1.681	0.117
H10	0.890	-1.681	0.117

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1537	1.4569	1.4569	2.9167	2.9167	2.1308	2.1308	2.1308	2.1308
C2	2.1537		1.5475	1.5475	1.0857	1.0857	2.2456	2.2456	2.2456	2.2456
C3	1.4569	1.5475		2.0929	2.2355	2.2355	1.0946	1.0946	2.8696	2.8696
C4	1.4569	1.5475	2.0929		2.2355	2.2355	2.8696	2.8696	1.0946	1.0946
H5	2.9167	1.0857	2.2355	2.2355		1.7761	2.4761	3.0485	3.0485	2.4761
H6	2.9167	1.0857	2.2355	2.2355	1.7761		3.0485	2.4761	2.4761	3.0485
H7	2.1308	2.2456	1.0946	2.8696	2.4761	3.0485		1.7807	3.8044	3.3620
H8	2.1308	2.2456	1.0946	2.8696	3.0485	2.4761	1.7807		3.3620	3.8044
H9	2.1308	2.2456	2.8696	1.0946	3.0485	2.4761	3.8044	3.3620		1.7807
H10	2.1308	2.2456	2.8696	1.0946	2.4761	3.0485	3.3620	3.8044	1.7807

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.538	O1	C3	H7	112.486
O1	C3	H8	112.486	O1	C4	C2	91.538
O1	C4	H9	112.486	O1	C4	H10	112.486
C2	C3	H7	115.335	C2	C3	H8	115.335
C2	C4	H9	115.335	C2	C4	H10	115.335
C3	O1	C4	91.827	C3	C2	C4	85.098
C3	C2	H5	115.076	C3	C2	H6	115.076
C4	C2	H5	115.076	C4	C2	H6	115.076
H5	C2	H6	109.758	H7	C3	H8	108.856
H9	C4	H10	108.856

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.242
2	C	-0.124
3	C	-0.001
4	C	-0.001
5	H	0.066
6	H	0.066
7	H	0.059
8	H	0.059
9	H	0.059
10	H	0.059

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	-1.639	1.639
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.765	0.000	0.000
y	0.000	-21.968	0.000
z	0.000	0.000	-25.810

Traceless
	x	y	z
x	1.124	0.000	0.000
y	0.000	2.319	0.000
z	0.000	0.000	-3.443

Polar
3z²-r²	-6.887
x²-y²	-0.797
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	2.317	0.000	0.000
y	0.000	3.195	0.000
z	0.000	0.000	2.242

<r²> (average value of r²) Å²

<r²>	66.004
(<r²>)^1/2	8.124

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-189.533528
Energy at 298.15K	-189.541030
HF Energy	-189.533528
Nuclear repulsion energy	127.484649

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3762	3072	0.21
2	A'	3692	3014	9.43
3	A'	3632	2965	0.00
4	A'	3571	2916	0.04
5	A'	1839	1501	0.20
6	A'	1797	1467	0.02
7	A'	1652	1348	2.45
8	A'	1413	1154	0.00
9	A'	1287	1050	11.08
10	A'	1259	1028	0.23
11	A'	1144	934	0.48
12	A'	970	792	0.28
13	A'	886	723	0.13
14	A'	157	128	3.83
15	A"	3689	3012	0.00
16	A"	3567	2912	6.47
17	A"	1812	1479	6.02
18	A"	1557	1271	0.40
19	A"	1532	1251	6.13
20	A"	1438	1174	0.00
21	A"	1350	1102	17.88
22	A"	1299	1061	0.00
23	A"	1147	936	1.54
24	A"	968	791	0.00

Unscaled Zero Point Vibrational Energy (zpe) 22708.1 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 18541.1 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/STO-3G

A	B	C
0.39700	0.39124	0.22187

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

Geometric Data calculated at HF/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.000	-1.077	0.000
C2	0.000	1.076	0.000
C3	-0.000	-0.064	1.047
C4	-0.000	-0.064	-1.047
H5	0.888	1.700	0.000
H6	-0.888	1.701	0.000
H7	0.890	-0.118	1.681
H8	-0.890	-0.117	1.681
H9	0.890	-0.118	-1.681
H10	-0.890	-0.117	-1.681

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1535	1.4569	1.4569	2.9165	2.9167	2.1308	2.1308	2.1308	2.1308
C2	2.1535		1.5475	1.5475	1.0857	1.0857	2.2458	2.2457	2.2458	2.2457
C3	1.4569	1.5475		2.0931	2.2355	2.2356	1.0946	1.0946	2.8698	2.8696
C4	1.4569	1.5475	2.0931		2.2355	2.2356	2.8698	2.8696	1.0946	1.0946
H5	2.9165	1.0857	2.2355	2.2355		1.7760	2.4763	3.0486	2.4763	3.0486
H6	2.9167	1.0857	2.2356	2.2356	1.7760		3.0488	2.4762	3.0488	2.4762
H7	2.1308	2.2458	1.0946	2.8698	2.4763	3.0488		1.7807	3.3623	3.8046
H8	2.1308	2.2457	1.0946	2.8696	3.0486	2.4762	1.7807		3.8046	3.3619
H9	2.1308	2.2458	2.8698	1.0946	2.4763	3.0488	3.3623	3.8046		1.7807
H10	2.1308	2.2457	2.8696	1.0946	3.0486	2.4762	3.8046	3.3619	1.7807

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.530	O1	C3	H7	112.477
O1	C3	H8	112.479	O1	C4	C2	91.530
O1	C4	H9	112.477	O1	C4	H10	112.479
C2	C3	H7	115.353	C2	C3	H8	115.340
C2	C4	H9	115.353	C2	C4	H10	115.340
C3	O1	C4	91.835	C3	C2	C4	85.104
C3	C2	H5	115.072	C3	C2	H6	115.078
C4	C2	H5	115.072	C4	C2	H6	115.078
H5	C2	H6	109.759	H7	C3	H8	108.854
H9	C4	H10	108.854

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.242
2	C	-0.124
3	C	-0.001
4	C	-0.001
5	H	0.066
6	H	0.066
7	H	0.059
8	H	0.059
9	H	0.059
10	H	0.059

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

	x	y	z	Total
	0.000	1.639	0.000	1.639
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.765	-0.000	0.000
y	-0.000	-25.809	0.000
z	0.000	0.000	-21.968

Traceless
	x	y	z
x	1.124	-0.000	0.000
y	-0.000	-3.443	0.000
z	0.000	0.000	2.319

Polar
3z²-r²	4.639
x²-y²	3.044
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	2.318	-0.000	0.000
y	-0.000	2.242	0.000
z	0.000	0.000	3.196

<r²> (average value of r²) Å²

<r²>	66.005
(<r²>)^1/2	8.124

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: HF/STO-3G

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/STO-3G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)