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 B2PLYP/STO-3G

	hartrees
Energy at 0K	-190.352440
Energy at 298.15K	-190.359672
HF Energy	-190.283885
Nuclear repulsion energy	125.242386

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 B2PLYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3407	3407	0.39
2	A₁	3325	3325	0.02
3	A₁	1704	1704	0.22
4	A₁	1669	1669	0.08
5	A₁	1487	1487	0.33
6	A₁	1134	1134	0.00
7	A₁	1019	1019	0.46
8	A₁	867	867	0.22
9	A₂	3435	3435	0.00
10	A₂	1333	1333	0.00
11	A₂	1194	1194	0.00
12	A₂	899	899	0.00
13	B₁	3534	3534	0.66
14	B₁	3437	3437	16.57
15	B₁	1297	1297	0.18
16	B₁	1167	1167	5.05
17	B₁	822	822	0.62
18	B₁	120	120	2.64
19	B₂	3320	3320	17.08
20	B₂	1681	1681	4.86
21	B₂	1410	1410	0.03
22	B₂	1389	1389	5.02
23	B₂	1178	1178	15.16
24	B₂	1056	1056	1.91

Unscaled Zero Point Vibrational Energy (zpe) 20941.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 20941.9 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 B2PLYP/STO-3G

A	B	C
0.38491	0.37629	0.21407

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

Geometric Data calculated at B2PLYP/STO-3G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.110
C2	0.000	0.000	-1.090
C3	0.000	1.063	0.056
C4	0.000	-1.063	0.056
H5	0.901	0.000	-1.721
H6	-0.901	0.000	-1.721
H7	0.903	1.707	0.107
H8	-0.903	1.707	0.107
H9	-0.903	-1.707	0.107
H10	0.903	-1.707	0.107

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1991	1.4964	1.4964	2.9704	2.9704	2.1761	2.1761	2.1761	2.1761
C2	2.1991		1.5632	1.5632	1.1001	1.1001	2.2720	2.2720	2.2720	2.2720
C3	1.4964	1.5632		2.1262	2.2585	2.2585	1.1104	1.1104	2.9142	2.9142
C4	1.4964	1.5632	2.1262		2.2585	2.2585	2.9142	2.9142	1.1104	1.1104
H5	2.9704	1.1001	2.2585	2.2585		1.8018	2.5011	3.0838	3.0838	2.5011
H6	2.9704	1.1001	2.2585	2.2585	1.8018		3.0838	2.5011	2.5011	3.0838
H7	2.1761	2.2720	1.1104	2.9142	2.5011	3.0838		1.8061	3.8627	3.4145
H8	2.1761	2.2720	1.1104	2.9142	3.0838	2.5011	1.8061		3.4145	3.8627
H9	2.1761	2.2720	2.9142	1.1104	3.0838	2.5011	3.8627	3.4145		1.8061
H10	2.1761	2.2720	2.9142	1.1104	2.5011	3.0838	3.4145	3.8627	1.8061

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.881	O1	C3	H7	112.340
O1	C3	H8	112.340	O1	C4	C2	91.881
O1	C4	H9	112.340	O1	C4	H10	112.340
C2	C3	H7	115.333	C2	C3	H8	115.333
C2	C4	H9	115.333	C2	C4	H10	115.333
C3	O1	C4	90.538	C3	C2	C4	85.701
C3	C2	H5	114.882	C3	C2	H6	114.882
C4	C2	H5	114.882	C4	C2	H6	114.882
H5	C2	H6	109.953	H7	C3	H8	108.833
H9	C4	H10	108.833

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	O	-0.196
2	C	-0.138
3	C	-0.037
4	C	-0.037
5	H	0.073
6	H	0.073
7	H	0.065
8	H	0.065
9	H	0.065
10	H	0.065

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	-1.498	1.498
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.624	0.000	0.000
y	0.000	-21.870	0.000
z	0.000	0.000	-25.373

Traceless
	x	y	z
x	0.997	0.000	0.000
y	0.000	2.129	0.000
z	0.000	0.000	-3.126

Polar
3z²-r²	-6.251
x²-y²	-0.754
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	2.359	0.000	0.000
y	0.000	3.311	0.000
z	0.000	0.000	2.341

<r²> (average value of r²) Å²

<r²>	67.631
(<r²>)^1/2	8.224

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B2PLYP/STO-3G

	hartrees
Energy at 0K	-190.352440
Energy at 298.15K	-190.359672
HF Energy	-190.283877
Nuclear repulsion energy	125.235235

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 B2PLYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3534	3534	0.66
2	A'	3438	3438	16.55
3	A'	3407	3407	0.39
4	A'	3326	3326	0.02
5	A'	1704	1704	0.22
6	A'	1669	1669	0.08
7	A'	1487	1487	0.33
8	A'	1297	1297	0.18
9	A'	1167	1167	5.04
10	A'	1134	1134	0.00
11	A'	1019	1019	0.46
12	A'	867	867	0.22
13	A'	822	822	0.62
14	A'	120	120	2.63
15	A"	3435	3435	0.00
16	A"	3321	3321	17.04
17	A"	1681	1681	4.85
18	A"	1410	1410	0.03
19	A"	1389	1389	5.00
20	A"	1333	1333	0.00
21	A"	1194	1194	0.00
22	A"	1178	1178	15.13
23	A"	1056	1056	1.91
24	A"	899	899	0.00

Unscaled Zero Point Vibrational Energy (zpe) 20941.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 20941.4 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 B2PLYP/STO-3G

A	B	C
0.38485	0.37626	0.21404

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

Geometric Data calculated at B2PLYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.000	-1.110	0.000
C2	0.000	1.090	0.000
C3	0.000	-0.056	1.063
C4	0.000	-0.056	-1.063
H5	0.901	1.721	0.000
H6	-0.901	1.721	0.000
H7	0.903	-0.107	1.707
H8	-0.903	-0.107	1.707
H9	0.903	-0.107	-1.707
H10	-0.903	-0.107	-1.707

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1992	1.4966	1.4966	2.9706	2.9705	2.1762	2.1762	2.1762	2.1762
C2	2.1992		1.5631	1.5631	1.1001	1.1001	2.2720	2.2720	2.2720	2.2720
C3	1.4966	1.5631		2.1264	2.2585	2.2585	1.1104	1.1104	2.9143	2.9145
C4	1.4966	1.5631	2.1264		2.2585	2.2585	2.9143	2.9145	1.1104	1.1104
H5	2.9706	1.1001	2.2585	2.2585		1.8016	2.5012	3.0839	2.5012	3.0839
H6	2.9705	1.1001	2.2585	2.2585	1.8016		3.0839	2.5013	3.0839	2.5013
H7	2.1762	2.2720	1.1104	2.9143	2.5012	3.0839		1.8062	3.4144	3.8629
H8	2.1762	2.2720	1.1104	2.9145	3.0839	2.5013	1.8062		3.8629	3.4148
H9	2.1762	2.2720	2.9143	1.1104	2.5012	3.0839	3.4144	3.8629		1.8062
H10	2.1762	2.2720	2.9145	1.1104	3.0839	2.5013	3.8629	3.4148	1.8062

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.877	O1	C3	H7	112.334
O1	C3	H8	112.332	O1	C4	C2	91.877
O1	C4	H9	112.334	O1	C4	H10	112.332
C2	C3	H7	115.335	C2	C3	H8	115.340
C2	C4	H9	115.335	C2	C4	H10	115.340
C3	O1	C4	90.533	C3	C2	C4	85.714
C3	C2	H5	114.884	C3	C2	H6	114.886
C4	C2	H5	114.884	C4	C2	H6	114.886
H5	C2	H6	109.937	H7	C3	H8	108.838
H9	C4	H10	108.838

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	O	-0.196
2	C	-0.138
3	C	-0.037
4	C	-0.037
5	H	0.073
6	H	0.073
7	H	0.065
8	H	0.065
9	H	0.065
10	H	0.065

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

	x	y	z	Total
	0.000	1.498	0.000	1.498
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.624	-0.000	0.000
y	-0.000	-25.372	0.000
z	0.000	0.000	-21.869

Traceless
	x	y	z
x	0.996	-0.000	0.000
y	-0.000	-3.125	0.000
z	0.000	0.000	2.129

Polar
3z²-r²	4.258
x²-y²	2.748
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	2.359	0.000	0.000
y	0.000	2.341	0.000
z	0.000	0.000	3.311

<r²> (average value of r²) Å²

<r²>	67.636
(<r²>)^1/2	8.224

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: B2PLYP/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: B2PLYP/STO-3G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)