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 LSDA/3-21G*

	hartrees
Energy at 0K	-191.022478
Energy at 298.15K	-191.029619
HF Energy	-191.022478
Nuclear repulsion energy	126.157786

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 LSDA/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3046	2991	13.81
2	A₁	2983	2930	2.07
3	A₁	1539	1511	0.12
4	A₁	1468	1441	7.72
5	A₁	1322	1299	2.14
6	A₁	1028	1009	0.03
7	A₁	874	858	10.58
8	A₁	790	776	4.50
9	A₂	3022	2968	0.00
10	A₂	1231	1209	0.00
11	A₂	1107	1087	0.00
12	A₂	859	844	0.00
13	B₁	3110	3054	13.45
14	B₁	3023	2969	67.47
15	B₁	1166	1145	2.51
16	B₁	1064	1045	0.16
17	B₁	747	734	2.11
18	B₁	63	61	1.71
19	B₂	2971	2917	117.17
20	B₂	1505	1478	0.26
21	B₂	1263	1241	25.74
22	B₂	1237	1214	5.56
23	B₂	1000	982	49.51
24	B₂	935	918	26.03

Unscaled Zero Point Vibrational Energy (zpe) 18675.6 cm^-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 18339.4 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 LSDA/3-21G*

A	B	C
0.38962	0.38318	0.21783

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

Geometric Data calculated at LSDA/3-21G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.103
C2	0.000	0.000	-1.073
C3	0.000	1.057	0.053
C4	0.000	-1.057	0.053
H5	0.902	0.000	-1.703
H6	-0.902	0.000	-1.703
H7	0.904	1.690	0.096
H8	-0.904	1.690	0.096
H9	-0.904	-1.690	0.096
H10	0.904	-1.690	0.096

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1756	1.4900	1.4900	2.9470	2.9470	2.1653	2.1653	2.1653	2.1653
C2	2.1756		1.5440	1.5440	1.1001	1.1001	2.2450	2.2450	2.2450	2.2450
C3	1.4900	1.5440		2.1140	2.2388	2.2388	1.1048	1.1048	2.8925	2.8925
C4	1.4900	1.5440	2.1140		2.2388	2.2388	2.8925	2.8925	1.1048	1.1048
H5	2.9470	1.1001	2.2388	2.2388		1.8036	2.4682	3.0584	3.0584	2.4682
H6	2.9470	1.1001	2.2388	2.2388	1.8036		3.0584	2.4682	2.4682	3.0584
H7	2.1653	2.2450	1.1048	2.8925	2.4682	3.0584		1.8086	3.8338	3.3803
H8	2.1653	2.2450	1.1048	2.8925	3.0584	2.4682	1.8086		3.3803	3.8338
H9	2.1653	2.2450	2.8925	1.1048	3.0584	2.4682	3.8338	3.3803		1.8086
H10	2.1653	2.2450	2.8925	1.1048	2.4682	3.0584	3.3803	3.8338	1.8086

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.609	O1	C3	H7	112.274
O1	C3	H8	112.274	O1	C4	C2	91.609
O1	C4	H9	112.274	O1	C4	H10	112.274
C2	C3	H7	114.887	C2	C3	H8	114.887
C2	C4	H9	114.887	C2	C4	H10	114.887
C3	O1	C4	90.377	C3	C2	C4	86.406
C3	C2	H5	114.674	C3	C2	H6	114.674
C4	C2	H5	114.674	C4	C2	H6	114.674
H5	C2	H6	110.123	H7	C3	H8	109.879
H9	C4	H10	109.879

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G* Charges (e)

Number	Element	Mulliken
1	O	-0.409
2	C	-0.522
3	C	-0.194
4	C	-0.194
5	H	0.231
6	H	0.231
7	H	0.214
8	H	0.214
9	H	0.214
10	H	0.214

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	-2.167	2.167
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.064	0.000	0.000
y	0.000	-22.661	0.000
z	0.000	0.000	-27.768

Traceless
	x	y	z
x	1.150	0.000	0.000
y	0.000	3.255	0.000
z	0.000	0.000	-4.405

Polar
3z²-r²	-8.810
x²-y²	-1.403
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	4.442	0.000	0.000
y	0.000	5.555	0.000
z	0.000	0.000	4.129

<r²> (average value of r²) Å²

<r²>	67.745
(<r²>)^1/2	8.231

Conformer 2 (CS)

Jump to S1C1

Energy calculated at LSDA/3-21G*

	hartrees
Energy at 0K	-191.022478
Energy at 298.15K	-191.029620
HF Energy	-191.022478
Nuclear repulsion energy	126.159916

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 LSDA/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3109	3053	13.58
2	A'	3045	2991	13.85
3	A'	3023	2969	67.36
4	A'	2983	2930	2.09
5	A'	1539	1511	0.12
6	A'	1468	1442	7.72
7	A'	1323	1299	2.14
8	A'	1166	1145	2.52
9	A'	1064	1045	0.17
10	A'	1028	1009	0.03
11	A'	874	858	10.57
12	A'	790	776	4.50
13	A'	747	734	2.13
14	A'	63	62	1.71
15	A"	3022	2968	0.00
16	A"	2971	2917	117.18
17	A"	1505	1478	0.25
18	A"	1264	1241	25.89
19	A"	1237	1215	5.39
20	A"	1232	1209	0.00
21	A"	1107	1087	0.00
22	A"	1000	982	49.14
23	A"	935	919	26.38
24	A"	859	844	0.00

Unscaled Zero Point Vibrational Energy (zpe) 18675.9 cm^-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 18339.7 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 LSDA/3-21G*

A	B	C
0.38965	0.38319	0.21784

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

Geometric Data calculated at LSDA/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.000	-1.103	0.000
C2	0.000	1.072	0.000
C3	0.000	-0.053	1.057
C4	0.000	-0.053	-1.057
H5	0.901	1.703	0.000
H6	-0.902	1.703	0.000
H7	0.904	-0.096	1.690
H8	-0.904	-0.096	1.690
H9	0.904	-0.096	-1.690
H10	-0.904	-0.096	-1.690

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1755	1.4901	1.4901	2.9477	2.9469	2.1653	2.1653	2.1653	2.1653
C2	2.1755		1.5438	1.5438	1.1001	1.1002	2.2449	2.2449	2.2449	2.2449
C3	1.4901	1.5438		2.1139	2.2391	2.2387	1.1048	1.1048	2.8924	2.8926
C4	1.4901	1.5438	2.1139		2.2391	2.2387	2.8924	2.8926	1.1048	1.1048
H5	2.9477	1.1001	2.2391	2.2391		1.8032	2.4687	3.0584	2.4687	3.0584
H6	2.9469	1.1002	2.2387	2.2387	1.8032		3.0584	2.4680	3.0584	2.4680
H7	2.1653	2.2449	1.1048	2.8924	2.4687	3.0584		1.8085	3.3802	3.8338
H8	2.1653	2.2449	1.1048	2.8926	3.0584	2.4680	1.8085		3.8338	3.3806
H9	2.1653	2.2449	2.8924	1.1048	2.4687	3.0584	3.3802	3.8338		1.8085
H10	2.1653	2.2449	2.8926	1.1048	3.0584	2.4680	3.8338	3.3806	1.8085

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.609	O1	C3	H7	112.273
O1	C3	H8	112.274	O1	C4	C2	91.609
O1	C4	H9	112.273	O1	C4	H10	112.274
C2	C3	H7	114.895	C2	C3	H8	114.892
C2	C4	H9	114.895	C2	C4	H10	114.892
C3	O1	C4	90.364	C3	C2	C4	86.417
C3	C2	H5	114.708	C3	C2	H6	114.671
C4	C2	H5	114.708	C4	C2	H6	114.671
H5	C2	H6	110.069	H7	C3	H8	109.869
H9	C4	H10	109.869

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G* Charges (e)

Number	Element	Mulliken
1	O	-0.409
2	C	-0.522
3	C	-0.194
4	C	-0.194
5	H	0.231
6	H	0.231
7	H	0.214
8	H	0.214
9	H	0.214
10	H	0.214

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

	x	y	z	Total
	0.000	2.167	0.000	2.167
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.066	-0.000	0.000
y	-0.000	-27.766	0.000
z	0.000	0.000	-22.660

Traceless
	x	y	z
x	1.147	-0.000	0.000
y	-0.000	-4.403	0.000
z	0.000	0.000	3.256

Polar
3z²-r²	6.511
x²-y²	3.700
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	4.442	0.000	0.000
y	0.000	4.130	0.000
z	0.000	0.000	5.555

<r²> (average value of r²) Å²

<r²>	67.744
(<r²>)^1/2	8.231

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: LSDA/3-21G*

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: LSDA/3-21G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)