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/aug-cc-pVTZ

	hartrees
Energy at 0K	-191.983603
Energy at 298.15K	-191.991035
HF Energy	-191.983603
Nuclear repulsion energy	129.572426

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3215	2927	33.28
2	A₁	3181	2896	3.63
3	A₁	1673	1523	0.06
4	A₁	1615	1470	3.65
5	A₁	1511	1376	6.38
6	A₁	1135	1033	22.85
7	A₁	1017	926	33.15
8	A₁	892	812	6.70
9	A₂	3214	2926	0.00
10	A₂	1332	1213	0.00
11	A₂	1264	1151	0.00
12	A₂	892	812	0.00
13	B₁	3263	2971	67.95
14	B₁	3211	2923	64.32
15	B₁	1309	1192	0.10
16	B₁	1262	1149	5.71
17	B₁	819	746	0.10
18	B₁	80	73	5.50
19	B₂	3173	2889	174.87
20	B₂	1643	1496	1.41
21	B₂	1437	1308	1.17
22	B₂	1380	1257	6.70
23	B₂	1156	1052	131.53
24	B₂	996	907	1.30

Unscaled Zero Point Vibrational Energy (zpe) 20334.5 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 18512.5 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/aug-cc-pVTZ

A	B	C
0.41093	0.40273	0.22942

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.048
C2	0.000	0.000	-1.070
C3	0.000	1.027	0.071
C4	0.000	-1.027	0.071
H5	0.881	0.000	-1.694
H6	-0.881	0.000	-1.694
H7	0.882	1.651	0.143
H8	-0.882	1.651	0.143
H9	-0.882	-1.651	0.143
H10	0.882	-1.651	0.143

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1178	1.4176	1.4176	2.8803	2.8803	2.0790	2.0790	2.0790	2.0790
C2	2.1178		1.5354	1.5354	1.0797	1.0797	2.2309	2.2309	2.2309	2.2309
C3	1.4176	1.5354		2.0547	2.2245	2.2245	1.0829	1.0829	2.8210	2.8210
C4	1.4176	1.5354	2.0547		2.2245	2.2245	2.8210	2.8210	1.0829	1.0829
H5	2.8803	1.0797	2.2245	2.2245		1.7616	2.4706	3.0352	3.0352	2.4706
H6	2.8803	1.0797	2.2245	2.2245	1.7616		3.0352	2.4706	2.4706	3.0352
H7	2.0790	2.2309	1.0829	2.8210	2.4706	3.0352		1.7644	3.7440	3.3022
H8	2.0790	2.2309	1.0829	2.8210	3.0352	2.4706	1.7644		3.3022	3.7440
H9	2.0790	2.2309	2.8210	1.0829	3.0352	2.4706	3.7440	3.3022		1.7644
H10	2.0790	2.2309	2.8210	1.0829	2.4706	3.0352	3.3022	3.7440	1.7644

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.554	O1	C3	H7	111.802
O1	C3	H8	111.802	O1	C4	C2	91.554
O1	C4	H9	111.802	O1	C4	H10	111.802
C2	C3	H7	115.793	C2	C3	H8	115.793
C2	C4	H9	115.793	C2	C4	H10	115.793
C3	O1	C4	92.890	C3	C2	C4	84.001
C3	C2	H5	115.458	C3	C2	H6	115.458
C4	C2	H5	115.458	C4	C2	H6	115.458
H5	C2	H6	109.322	H7	C3	H8	109.114
H9	C4	H10	109.114

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.655
2	C	-0.634
3	C	-0.304
4	C	-0.304
5	H	0.318
6	H	0.318
7	H	0.315
8	H	0.315
9	H	0.315
10	H	0.315

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	-2.047	2.047
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.098	0.000	0.000
y	0.000	-22.926	0.000
z	0.000	0.000	-28.193

Traceless
	x	y	z
x	1.461	0.000	0.000
y	0.000	3.219	0.000
z	0.000	0.000	-4.681

Polar
3z²-r²	-9.361
x²-y²	-1.172
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	4.989	0.000	0.000
y	0.000	6.086	0.000
z	0.000	0.000	5.393

<r²> (average value of r²) Å²

<r²>	65.433
(<r²>)^1/2	8.089

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-191.983603
Energy at 298.15K	-191.991036
HF Energy	-191.983603
Nuclear repulsion energy	129.569459

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3263	2970	67.75
2	A'	3215	2927	33.31
3	A'	3210	2923	64.53
4	A'	3181	2896	3.61
5	A'	1673	1523	0.06
6	A'	1615	1470	3.65
7	A'	1511	1376	6.38
8	A'	1309	1192	0.10
9	A'	1262	1149	5.71
10	A'	1135	1033	22.90
11	A'	1017	926	33.09
12	A'	892	812	6.69
13	A'	819	746	0.10
14	A'	80	73	5.50
15	A"	3214	2926	0.00
16	A"	3173	2888	174.88
17	A"	1643	1496	1.42
18	A"	1437	1308	1.16
19	A"	1380	1257	6.70
20	A"	1332	1213	0.00
21	A"	1264	1151	0.00
22	A"	1156	1052	131.55
23	A"	996	907	1.30
24	A"	892	812	0.00

Unscaled Zero Point Vibrational Energy (zpe) 20334.1 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 18512.2 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/aug-cc-pVTZ

A	B	C
0.41086	0.40276	0.22941

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	-1.048	0.000
C2	-0.000	1.070	0.000
C3	-0.000	-0.071	1.027
C4	-0.000	-0.071	-1.027
H5	0.881	1.694	0.000
H6	-0.881	1.694	0.000
H7	0.882	-0.143	1.651
H8	-0.882	-0.143	1.651
H9	0.882	-0.143	-1.651
H10	-0.882	-0.143	-1.651

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1177	1.4176	1.4176	2.8801	2.8802	2.0791	2.0791	2.0791	2.0791
C2	2.1177		1.5355	1.5355	1.0797	1.0797	2.2310	2.2310	2.2310	2.2310
C3	1.4176	1.5355		2.0549	2.2245	2.2245	1.0829	1.0829	2.8212	2.8211
C4	1.4176	1.5355	2.0549		2.2245	2.2245	2.8212	2.8211	1.0829	1.0829
H5	2.8801	1.0797	2.2245	2.2245		1.7617	2.4706	3.0352	2.4706	3.0352
H6	2.8802	1.0797	2.2245	2.2245	1.7617		3.0352	2.4707	3.0352	2.4707
H7	2.0791	2.2310	1.0829	2.8212	2.4706	3.0352		1.7644	3.3027	3.7443
H8	2.0791	2.2310	1.0829	2.8211	3.0352	2.4707	1.7644		3.7443	3.3024
H9	2.0791	2.2310	2.8212	1.0829	2.4706	3.0352	3.3027	3.7443		1.7644
H10	2.0791	2.2310	2.8211	1.0829	3.0352	2.4707	3.7443	3.3024	1.7644

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.546	O1	C3	H7	111.810
O1	C3	H8	111.809	O1	C4	C2	91.546
O1	C4	H9	111.810	O1	C4	H10	111.809
C2	C3	H7	115.790	C2	C3	H8	115.791
C2	C4	H9	115.790	C2	C4	H10	115.791
C3	O1	C4	92.904	C3	C2	C4	84.004
C3	C2	H5	115.451	C3	C2	H6	115.452
C4	C2	H5	115.451	C4	C2	H6	115.452
H5	C2	H6	109.337	H7	C3	H8	109.112
H9	C4	H10	109.112

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.655
2	C	-0.634
3	C	-0.304
4	C	-0.304
5	H	0.318
6	H	0.318
7	H	0.315
8	H	0.315
9	H	0.315
10	H	0.315

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

	x	y	z	Total
	-0.000	2.046	0.000	2.046
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.098	0.001	0.000
y	0.001	-28.194	0.000
z	0.000	0.000	-22.926

Traceless
	x	y	z
x	1.461	0.001	0.000
y	0.001	-4.682	0.000
z	0.000	0.000	3.220

Polar
3z²-r²	6.440
x²-y²	4.095
xy	0.001
xz	0.000
yz	0.000

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

	x	y	z
x	4.990	0.000	0.000
y	0.000	5.393	0.000
z	0.000	0.000	6.087

<r²> (average value of r²) Å²

<r²>	65.436
(<r²>)^1/2	8.089

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: HF/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)