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/6-311G**

	hartrees
Energy at 0K	-191.958925
Energy at 298.15K	-191.966418
HF Energy	-191.958925
Nuclear repulsion energy	129.453424

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3216	2922	28.81
2	A₁	3188	2896	11.24
3	A₁	1677	1523	0.00
4	A₁	1615	1467	4.66
5	A₁	1522	1382	8.44
6	A₁	1141	1036	24.91
7	A₁	1024	930	32.34
8	A₁	902	820	5.00
9	A₂	3225	2930	0.00
10	A₂	1338	1215	0.00
11	A₂	1266	1151	0.00
12	A₂	899	817	0.00
13	B₁	3267	2968	86.39
14	B₁	3222	2927	71.05
15	B₁	1312	1192	0.02
16	B₁	1265	1150	7.30
17	B₁	824	748	0.03
18	B₁	110	100	4.61
19	B₂	3180	2889	173.45
20	B₂	1646	1496	2.61
21	B₂	1442	1310	0.01
22	B₂	1388	1261	8.67
23	B₂	1164	1058	131.25
24	B₂	1002	911	1.46

Unscaled Zero Point Vibrational Energy (zpe) 20416.9 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 18548.7 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 HF/6-311G**

A	B	C
0.41058	0.40160	0.22910

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

Geometric Data calculated at HF/6-311G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.049
C2	0.000	0.000	-1.072
C3	0.000	1.027	0.072
C4	0.000	-1.027	0.072
H5	0.884	0.000	-1.697
H6	-0.884	0.000	-1.697
H7	0.884	1.652	0.143
H8	-0.884	1.652	0.143
H9	-0.884	-1.652	0.143
H10	0.884	-1.652	0.143

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1205	1.4181	1.4181	2.8842	2.8842	2.0811	2.0811	2.0811	2.0811
C2	2.1205		1.5369	1.5369	1.0823	1.0823	2.2328	2.2328	2.2328	2.2328
C3	1.4181	1.5369		2.0548	2.2277	2.2277	1.0848	1.0848	2.8222	2.8222
C4	1.4181	1.5369	2.0548		2.2277	2.2277	2.8222	2.8222	1.0848	1.0848
H5	2.8842	1.0823	2.2277	2.2277		1.7671	2.4723	3.0393	3.0393	2.4723
H6	2.8842	1.0823	2.2277	2.2277	1.7671		3.0393	2.4723	2.4723	3.0393
H7	2.0811	2.2328	1.0848	2.8222	2.4723	3.0393		1.7684	3.7471	3.3035
H8	2.0811	2.2328	1.0848	2.8222	3.0393	2.4723	1.7684		3.3035	3.7471
H9	2.0811	2.2328	2.8222	1.0848	3.0393	2.4723	3.7471	3.3035		1.7684
H10	2.0811	2.2328	2.8222	1.0848	2.4723	3.0393	3.3035	3.7471	1.7684

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.622	O1	C3	H7	111.814
O1	C3	H8	111.814	O1	C4	C2	91.622
O1	C4	H9	111.814	O1	C4	H10	111.814
C2	C3	H7	115.706	C2	C3	H8	115.706
C2	C4	H9	115.706	C2	C4	H10	115.706
C3	O1	C4	92.856	C3	C2	C4	83.899
C3	C2	H5	115.436	C3	C2	H6	115.436
C4	C2	H5	115.436	C4	C2	H6	115.436
H5	C2	H6	109.451	H7	C3	H8	109.195
H9	C4	H10	109.195

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.482
2	C	-0.368
3	C	0.160
4	C	0.160
5	H	0.112
6	H	0.112
7	H	0.076
8	H	0.076
9	H	0.076
10	H	0.076

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	-2.108	2.108
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.100	0.000	0.000
y	0.000	-22.751	0.000
z	0.000	0.000	-28.129

Traceless
	x	y	z
x	1.341	0.000	0.000
y	0.000	3.363	0.000
z	0.000	0.000	-4.704

Polar
3z²-r²	-9.408
x²-y²	-1.348
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	4.591	0.000	0.000
y	0.000	5.511	0.000
z	0.000	0.000	4.615

<r²> (average value of r²) Å²

<r²>	65.471
(<r²>)^1/2	8.091

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-191.958925
Energy at 298.15K	-191.966417
HF Energy	-191.958925
Nuclear repulsion energy	129.451145

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3268	2969	85.88
2	A'	3222	2927	71.55
3	A'	3216	2922	28.89
4	A'	3188	2896	11.14
5	A'	1677	1523	0.00
6	A'	1614	1467	4.66
7	A'	1522	1382	8.45
8	A'	1312	1192	0.02
9	A'	1265	1150	7.30
10	A'	1141	1036	25.01
11	A'	1024	930	32.24
12	A'	902	820	4.99
13	A'	824	748	0.03
14	A'	110	100	4.61
15	A"	3225	2930	0.00
16	A"	3180	2889	173.46
17	A"	1646	1496	2.61
18	A"	1442	1310	0.01
19	A"	1387	1261	8.67
20	A"	1338	1215	0.00
21	A"	1266	1151	0.00
22	A"	1165	1058	131.26
23	A"	1002	910	1.45
24	A"	899	817	0.00

Unscaled Zero Point Vibrational Energy (zpe) 20416.6 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 18548.5 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/6-311G**

A	B	C
0.41054	0.40160	0.22908

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

Geometric Data calculated at HF/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.001	-1.049	0.000
C2	0.000	1.072	0.000
C3	0.000	-0.072	1.027
C4	0.000	-0.072	-1.027
H5	0.884	1.697	0.000
H6	-0.884	1.696	0.000
H7	0.885	-0.144	1.651
H8	-0.884	-0.143	1.652
H9	0.885	-0.144	-1.651
H10	-0.884	-0.143	-1.652

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1205	1.4180	1.4180	2.8843	2.8839	2.0810	2.0811	2.0810	2.0811
C2	2.1205		1.5371	1.5371	1.0822	1.0823	2.2330	2.2329	2.2330	2.2329
C3	1.4180	1.5371		2.0549	2.2277	2.2277	1.0848	1.0848	2.8221	2.8226
C4	1.4180	1.5371	2.0549		2.2277	2.2277	2.8221	2.8226	1.0848	1.0848
H5	2.8843	1.0822	2.2277	2.2277		1.7673	2.4725	3.0392	2.4725	3.0392
H6	2.8839	1.0823	2.2277	2.2277	1.7673		3.0396	2.4723	3.0396	2.4723
H7	2.0810	2.2330	1.0848	2.8221	2.4725	3.0396		1.7684	3.3030	3.7472
H8	2.0811	2.2329	1.0848	2.8226	3.0392	2.4723	1.7684		3.7472	3.3043
H9	2.0810	2.2330	2.8221	1.0848	2.4725	3.0396	3.3030	3.7472		1.7684
H10	2.0811	2.2329	2.8226	1.0848	3.0392	2.4723	3.7472	3.3043	1.7684

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.619	O1	C3	H7	111.809
O1	C3	H8	111.822	O1	C4	C2	91.619
O1	C4	H9	111.809	O1	C4	H10	111.822
C2	C3	H7	115.710	C2	C3	H8	115.702
C2	C4	H9	115.710	C2	C4	H10	115.702
C3	O1	C4	92.867	C3	C2	C4	83.894
C3	C2	H5	115.433	C3	C2	H6	115.431
C4	C2	H5	115.433	C4	C2	H6	115.431
H5	C2	H6	109.467	H7	C3	H8	109.194
H9	C4	H10	109.194

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.482
2	C	-0.368
3	C	0.160
4	C	0.160
5	H	0.112
6	H	0.112
7	H	0.076
8	H	0.076
9	H	0.076
10	H	0.076

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

	x	y	z	Total
	0.001	2.107	0.000	2.107
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.100	-0.003	0.000
y	-0.003	-28.129	0.000
z	0.000	0.000	-22.751

Traceless
	x	y	z
x	1.341	-0.003	0.000
y	-0.003	-4.704	0.000
z	0.000	0.000	3.363

Polar
3z²-r²	6.727
x²-y²	4.030
xy	-0.003
xz	0.000
yz	0.000

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

	x	y	z
x	4.591	-0.000	0.000
y	-0.000	4.615	0.000
z	0.000	0.000	5.512

<r²> (average value of r²) Å²

<r²>	65.474
(<r²>)^1/2	8.092

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: HF/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: HF/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)