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/cc-pVDZ

	hartrees
Energy at 0K	-191.922477
Energy at 298.15K	-191.929936
HF Energy	-191.922477
Nuclear repulsion energy	129.235369

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3229	2932	26.93
2	A₁	3197	2903	12.23
3	A₁	1655	1503	0.00
4	A₁	1592	1445	4.20
5	A₁	1506	1368	10.75
6	A₁	1139	1035	23.29
7	A₁	1024	930	32.27
8	A₁	905	821	5.52
9	A₂	3238	2941	0.00
10	A₂	1323	1202	0.00
11	A₂	1254	1139	0.00
12	A₂	889	808	0.00
13	B₁	3283	2981	72.09
14	B₁	3236	2938	75.32
15	B₁	1297	1177	0.02
16	B₁	1250	1135	6.58
17	B₁	814	739	0.11
18	B₁	98	89	4.20
19	B₂	3188	2895	171.89
20	B₂	1624	1475	3.12
21	B₂	1424	1293	0.27
22	B₂	1374	1247	4.42
23	B₂	1166	1058	132.80
24	B₂	1003	911	1.94

Unscaled Zero Point Vibrational Energy (zpe) 20353.4 cm^-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 18480.9 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/cc-pVDZ

A	B	C
0.40889	0.40099	0.22864

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

Geometric Data calculated at HF/cc-pVDZ

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	-1.071
C3	0.000	1.028	0.072
C4	0.000	-1.028	0.072
H5	0.888	0.000	-1.702
H6	-0.888	0.000	-1.702
H7	0.888	1.659	0.143
H8	-0.888	1.659	0.143
H9	-0.888	-1.659	0.143
H10	0.888	-1.659	0.143

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1199	1.4184	1.4184	2.8904	2.8904	2.0888	2.0888	2.0888	2.0888
C2	2.1199		1.5370	1.5370	1.0890	1.0890	2.2391	2.2391	2.2391	2.2391
C3	1.4184	1.5370		2.0560	2.2338	2.2338	1.0919	1.0919	2.8309	2.8309
C4	1.4184	1.5370	2.0560		2.2338	2.2338	2.8309	2.8309	1.0919	1.0919
H5	2.8904	1.0890	2.2338	2.2338		1.7754	2.4806	3.0508	3.0508	2.4806
H6	2.8904	1.0890	2.2338	2.2338	1.7754		3.0508	2.4806	2.4806	3.0508
H7	2.0888	2.2391	1.0919	2.8309	2.4806	3.0508		1.7766	3.7637	3.3180
H8	2.0888	2.2391	1.0919	2.8309	3.0508	2.4806	1.7766		3.3180	3.7637
H9	2.0888	2.2391	2.8309	1.0919	3.0508	2.4806	3.7637	3.3180		1.7766
H10	2.0888	2.2391	2.8309	1.0919	2.4806	3.0508	3.3180	3.7637	1.7766

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.574	O1	C3	H7	111.972
O1	C3	H8	111.972	O1	C4	C2	91.574
O1	C4	H9	111.972	O1	C4	H10	111.972
C2	C3	H7	115.768	C2	C3	H8	115.768
C2	C4	H9	115.768	C2	C4	H10	115.768
C3	O1	C4	92.896	C3	C2	C4	83.957
C3	C2	H5	115.507	C3	C2	H6	115.507
C4	C2	H5	115.507	C4	C2	H6	115.507
H5	C2	H6	109.201	H7	C3	H8	108.885
H9	C4	H10	108.885

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.488
2	C	-0.181
3	C	0.243
4	C	0.243
5	H	0.040
6	H	0.040
7	H	0.025
8	H	0.025
9	H	0.025
10	H	0.025

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	-2.056	2.056
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.150	0.000	0.000
y	0.000	-22.853	0.000
z	0.000	0.000	-28.081

Traceless
	x	y	z
x	1.317	0.000	0.000
y	0.000	3.262	0.000
z	0.000	0.000	-4.579

Polar
3z²-r²	-9.158
x²-y²	-1.297
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	4.573	0.000	0.000
y	0.000	5.485	0.000
z	0.000	0.000	4.524

<r²> (average value of r²) Å²

<r²>	65.674
(<r²>)^1/2	8.104

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HF/cc-pVDZ

	hartrees
Energy at 0K	-191.922477
Energy at 298.15K	-191.929936
HF Energy	-191.922477
Nuclear repulsion energy	129.237768

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3283	2981	71.95
2	A'	3235	2938	75.54
3	A'	3229	2932	26.97
4	A'	3196	2902	12.19
5	A'	1656	1503	0.00
6	A'	1592	1445	4.20
7	A'	1507	1368	10.76
8	A'	1297	1177	0.02
9	A'	1250	1135	6.58
10	A'	1140	1035	23.35
11	A'	1025	930	32.19
12	A'	905	821	5.52
13	A'	814	739	0.11
14	A'	98	89	4.20
15	A"	3238	2940	0.00
16	A"	3188	2895	171.96
17	A"	1624	1475	3.13
18	A"	1424	1293	0.27
19	A"	1374	1247	4.41
20	A"	1323	1202	0.00
21	A"	1254	1139	0.00
22	A"	1166	1059	132.85
23	A"	1003	911	1.93
24	A"	889	808	0.00

Rotational Constants (cm^-1) from geometry optimized at HF/cc-pVDZ

A	B	C
0.40890	0.40101	0.22865

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

Geometric Data calculated at HF/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	-1.049	0.000
C2	-0.000	1.071	0.000
C3	-0.000	-0.072	1.028
C4	-0.000	-0.072	-1.028
H5	0.888	1.702	0.000
H6	-0.888	1.702	0.000
H7	0.888	-0.143	1.659
H8	-0.889	-0.143	1.659
H9	0.888	-0.143	-1.659
H10	-0.889	-0.143	-1.659

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1198	1.4183	1.4183	2.8902	2.8906	2.0887	2.0888	2.0887	2.0888
C2	2.1198		1.5370	1.5370	1.0891	1.0890	2.2393	2.2391	2.2393	2.2391
C3	1.4183	1.5370		2.0560	2.2339	2.2339	1.0919	1.0919	2.8311	2.8307
C4	1.4183	1.5370	2.0560		2.2339	2.2339	2.8311	2.8307	1.0919	1.0919
H5	2.8902	1.0891	2.2339	2.2339		1.7754	2.4808	3.0510	2.4808	3.0510
H6	2.8906	1.0890	2.2339	2.2339	1.7754		3.0509	2.4807	3.0509	2.4807
H7	2.0887	2.2393	1.0919	2.8311	2.4808	3.0509		1.7766	3.3187	3.7637
H8	2.0888	2.2391	1.0919	2.8307	3.0510	2.4807	1.7766		3.7637	3.3175
H9	2.0887	2.2393	2.8311	1.0919	2.4808	3.0509	3.3187	3.7637		1.7766
H10	2.0888	2.2391	2.8307	1.0919	3.0510	2.4807	3.7637	3.3175	1.7766

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.572	O1	C3	H7	111.971
O1	C3	H8	111.974	O1	C4	C2	91.572
O1	C4	H9	111.971	O1	C4	H10	111.974
C2	C3	H7	115.776	C2	C3	H8	115.767
C2	C4	H9	115.776	C2	C4	H10	115.767
C3	O1	C4	92.903	C3	C2	C4	83.953
C3	C2	H5	115.509	C3	C2	H6	115.512
C4	C2	H5	115.509	C4	C2	H6	115.512
H5	C2	H6	109.195	H7	C3	H8	108.879
H9	C4	H10	108.879

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.488
2	C	-0.181
3	C	0.243
4	C	0.243
5	H	0.040
6	H	0.040
7	H	0.025
8	H	0.025
9	H	0.025
10	H	0.025

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

	x	y	z	Total
	-0.001	2.055	0.000	2.055
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.151	0.002	0.000
y	0.002	-28.080	0.000
z	0.000	0.000	-22.854

Traceless
	x	y	z
x	1.316	0.002	0.000
y	0.002	-4.578	0.000
z	0.000	0.000	3.262

Polar
3z²-r²	6.523
x²-y²	3.929
xy	0.002
xz	0.000
yz	0.000

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

	x	y	z
x	4.573	0.000	0.000
y	0.000	4.524	0.000
z	0.000	0.000	5.485

<r²> (average value of r²) Å²

<r²>	65.673
(<r²>)^1/2	8.104

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: HF/cc-pVDZ

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/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)