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 B1B95/STO-3G

	hartrees
Energy at 0K	-190.600426
Energy at 298.15K	-190.607633
HF Energy	-190.600426
Nuclear repulsion energy	125.986649

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 B1B95/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3406	3007	0.10
2	A₁	3314	2927	0.00
3	A₁	1688	1490	0.21
4	A₁	1649	1456	0.61
5	A₁	1483	1309	0.00
6	A₁	1147	1013	0.01
7	A₁	1031	911	1.09
8	A₁	855	755	0.28
9	A₂	3420	3020	0.00
10	A₂	1319	1165	0.00
11	A₂	1189	1050	0.00
12	A₂	893	789	0.00
13	B₁	3532	3119	0.10
14	B₁	3422	3022	13.75
15	B₁	1282	1132	0.18
16	B₁	1160	1024	3.98
17	B₁	817	721	1.38
18	B₁	109	96	2.66
19	B₂	3308	2921	16.79
20	B₂	1662	1468	2.84
21	B₂	1403	1239	0.29
22	B₂	1377	1216	7.44
23	B₂	1188	1049	19.49
24	B₂	1063	938	1.81

Unscaled Zero Point Vibrational Energy (zpe) 20858.2 cm^-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 18417.8 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 B1B95/STO-3G

A	B	C
0.39009	0.38062	0.21689

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

Geometric Data calculated at B1B95/STO-3G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.104
C2	0.000	0.000	-1.081
C3	0.000	1.054	0.055
C4	0.000	-1.054	0.055
H5	0.898	0.000	-1.712
H6	-0.898	0.000	-1.712
H7	0.900	1.700	0.104
H8	-0.900	1.700	0.104
H9	-0.900	-1.700	0.104
H10	0.900	-1.700	0.104

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1854	1.4870	1.4870	2.9558	2.9558	2.1674	2.1674	2.1674	2.1674
C2	2.1854		1.5505	1.5505	1.0972	1.0972	2.2592	2.2592	2.2592	2.2592
C3	1.4870	1.5505		2.1088	2.2454	2.2454	1.1084	1.1084	2.8976	2.8976
C4	1.4870	1.5505	2.1088		2.2454	2.2454	2.8976	2.8976	1.1084	1.1084
H5	2.9558	1.0972	2.2454	2.2454		1.7956	2.4875	3.0691	3.0691	2.4875
H6	2.9558	1.0972	2.2454	2.2454	1.7956		3.0691	2.4875	2.4875	3.0691
H7	2.1674	2.2592	1.1084	2.8976	2.4875	3.0691		1.7999	3.8462	3.3990
H8	2.1674	2.2592	1.1084	2.8976	3.0691	2.4875	1.7999		3.3990	3.8462
H9	2.1674	2.2592	2.8976	1.1084	3.0691	2.4875	3.8462	3.3990		1.7999
H10	2.1674	2.2592	2.8976	1.1084	2.4875	3.0691	3.3990	3.8462	1.7999

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.996	O1	C3	H7	112.436
O1	C3	H8	112.436	O1	C4	C2	91.996
O1	C4	H9	112.436	O1	C4	H10	112.436
C2	C3	H7	115.346	C2	C3	H8	115.346
C2	C4	H9	115.346	C2	C4	H10	115.346
C3	O1	C4	90.318	C3	C2	C4	85.691
C3	C2	H5	114.927	C3	C2	H6	114.927
C4	C2	H5	114.927	C4	C2	H6	114.927
H5	C2	H6	109.823	H7	C3	H8	108.577
H9	C4	H10	108.577

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/STO-3G Charges (e)

Number	Element	Mulliken
1	O	-0.197
2	C	-0.158
3	C	-0.057
4	C	-0.057
5	H	0.084
6	H	0.084
7	H	0.075
8	H	0.075
9	H	0.075
10	H	0.075

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	-1.510	1.510
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.429	0.000	0.000
y	0.000	-21.704	0.000
z	0.000	0.000	-25.243

Traceless
	x	y	z
x	1.045	0.000	0.000
y	0.000	2.132	0.000
z	0.000	0.000	-3.177

Polar
3z²-r²	-6.354
x²-y²	-0.725
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	2.348	0.000	0.000
y	0.000	3.276	0.000
z	0.000	0.000	2.322

<r²> (average value of r²) Å²

<r²>	66.900
(<r²>)^1/2	8.179

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B1B95/STO-3G

	hartrees
Energy at 0K	-190.600426
Energy at 298.15K	-190.607634
HF Energy	-190.600426
Nuclear repulsion energy	125.982984

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 B1B95/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3532	3119	0.10
2	A'	3422	3022	13.75
3	A'	3406	3007	0.10
4	A'	3314	2926	0.00
5	A'	1688	1490	0.21
6	A'	1649	1456	0.61
7	A'	1483	1309	0.00
8	A'	1282	1132	0.18
9	A'	1160	1024	3.98
10	A'	1147	1013	0.01
11	A'	1031	911	1.09
12	A'	855	755	0.28
13	A'	817	721	1.38
14	A'	109	96	2.66
15	A"	3420	3020	0.00
16	A"	3308	2921	16.78
17	A"	1662	1468	2.84
18	A"	1403	1239	0.30
19	A"	1377	1216	7.43
20	A"	1319	1165	0.00
21	A"	1189	1050	0.02
22	A"	1187	1048	19.46
23	A"	1063	938	1.82
24	A"	893	789	0.00

Unscaled Zero Point Vibrational Energy (zpe) 20858.0 cm^-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 18417.6 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 B1B95/STO-3G

A	B	C
0.39012	0.38055	0.21687

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

Geometric Data calculated at B1B95/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.000	-1.104	0.000
C2	0.000	1.081	0.000
C3	0.000	-0.055	1.054
C4	0.000	-0.055	-1.054
H5	0.898	1.712	0.000
H6	-0.898	1.713	0.000
H7	0.900	-0.105	1.699
H8	-0.900	-0.104	1.699
H9	0.900	-0.105	-1.699
H10	-0.900	-0.104	-1.699

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1856	1.4871	1.4871	2.9560	2.9562	2.1674	2.1675	2.1674	2.1675
C2	2.1856		1.5505	1.5505	1.0972	1.0972	2.2594	2.2590	2.2594	2.2590
C3	1.4871	1.5505		2.1087	2.2454	2.2456	1.1084	1.1084	2.8975	2.8975
C4	1.4871	1.5505	2.1087		2.2454	2.2456	2.8975	2.8975	1.1084	1.1084
H5	2.9560	1.0972	2.2454	2.2454		1.7954	2.4877	3.0689	2.4877	3.0689
H6	2.9562	1.0972	2.2456	2.2456	1.7954		3.0694	2.4875	3.0694	2.4875
H7	2.1674	2.2594	1.1084	2.8975	2.4877	3.0694		1.8000	3.3988	3.8461
H8	2.1675	2.2590	1.1084	2.8975	3.0689	2.4875	1.8000		3.8461	3.3989
H9	2.1674	2.2594	2.8975	1.1084	2.4877	3.0694	3.3988	3.8461		1.8000
H10	2.1675	2.2590	2.8975	1.1084	3.0689	2.4875	3.8461	3.3989	1.8000

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	92.004	O1	C3	H7	112.419
O1	C3	H8	112.435	O1	C4	C2	92.004
O1	C4	H9	112.419	O1	C4	H10	112.435
C2	C3	H7	115.361	C2	C3	H8	115.337
C2	C4	H9	115.361	C2	C4	H10	115.337
C3	O1	C4	90.303	C3	C2	C4	85.689
C3	C2	H5	114.927	C3	C2	H6	114.941
C4	C2	H5	114.927	C4	C2	H6	114.941
H5	C2	H6	109.805	H7	C3	H8	108.580
H9	C4	H10	108.580

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/STO-3G Charges (e)

Number	Element	Mulliken
1	O	-0.197
2	C	-0.158
3	C	-0.057
4	C	-0.057
5	H	0.084
6	H	0.084
7	H	0.075
8	H	0.075
9	H	0.075
10	H	0.075

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

	x	y	z	Total
	0.000	1.510	0.000	1.510
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.429	-0.001	0.000
y	-0.001	-25.243	0.000
z	0.000	0.000	-21.704

Traceless
	x	y	z
x	1.044	-0.001	0.000
y	-0.001	-3.176	0.000
z	0.000	0.000	2.132

Polar
3z²-r²	4.264
x²-y²	2.813
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	2.348	-0.000	0.000
y	-0.000	2.323	0.000
z	0.000	0.000	3.276

<r²> (average value of r²) Å²

<r²>	66.902
(<r²>)^1/2	8.179

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: B1B95/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: B1B95/STO-3G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)