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 B3LYP/CEP-121G

	hartrees
Energy at 0K	-36.442551
Energy at 298.15K	-36.449811
HF Energy	-36.442551
Nuclear repulsion energy	70.414747

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 B3LYP/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3044	2967	34.66
2	A₁	3020	2943	12.61
3	A₁	1547	1508	0.21
4	A₁	1514	1475	4.11
5	A₁	1374	1339	0.63
6	A₁	1014	988	0.40
7	A₁	872	850	25.21
8	A₁	794	774	6.96
9	A₂	3081	3002	0.00
10	A₂	1239	1208	0.00
11	A₂	1124	1096	0.00
12	A₂	851	829	0.00
13	B₁	3114	3035	106.92
14	B₁	3075	2996	43.85
15	B₁	1198	1168	1.81
16	B₁	1120	1092	0.71
17	B₁	778	758	0.58
18	B₁	96	93	5.48
19	B₂	3013	2936	170.31
20	B₂	1521	1482	0.26
21	B₂	1322	1288	9.09
22	B₂	1285	1252	8.30
23	B₂	980	955	42.48
24	B₂	929	905	39.72

Unscaled Zero Point Vibrational Energy (zpe) 18952.3 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 18469.1 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 B3LYP/CEP-121G

A	B	C
0.38241	0.37725	0.21328

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.109
C2	0.000	0.000	-1.088
C3	0.000	1.073	0.051
C4	0.000	-1.073	0.051
H5	0.893	0.000	-1.722
H6	-0.893	0.000	-1.722
H7	0.899	1.697	0.123
H8	-0.899	1.697	0.123
H9	-0.899	-1.697	0.123
H10	0.899	-1.697	0.123

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1968	1.5066	1.5066	2.9680	2.9680	2.1588	2.1588	2.1588	2.1588
C2	2.1968		1.5644	1.5644	1.0948	1.0948	2.2702	2.2702	2.2702	2.2702
C3	1.5066	1.5644		2.1451	2.2559	2.2559	1.0968	1.0968	2.9127	2.9127
C4	1.5066	1.5644	2.1451		2.2559	2.2559	2.9127	2.9127	1.0968	1.0968
H5	2.9680	1.0948	2.2559	2.2559		1.7855	2.5064	3.0808	3.0808	2.5064
H6	2.9680	1.0948	2.2559	2.2559	1.7855		3.0808	2.5064	2.5064	3.0808
H7	2.1588	2.2702	1.0968	2.9127	2.5064	3.0808		1.7976	3.8407	3.3941
H8	2.1588	2.2702	1.0968	2.9127	3.0808	2.5064	1.7976		3.3941	3.8407
H9	2.1588	2.2702	2.9127	1.0968	3.0808	2.5064	3.8407	3.3941		1.7976
H10	2.1588	2.2702	2.9127	1.0968	2.5064	3.0808	3.3941	3.8407	1.7976

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.325	O1	C3	H7	111.055
O1	C3	H8	111.055	O1	C4	C2	91.325
O1	C4	H9	111.055	O1	C4	H10	111.055
C2	C3	H7	115.983	C2	C3	H8	115.983
C2	C4	H9	115.983	C2	C4	H10	115.983
C3	O1	C4	90.780	C3	C2	C4	86.570
C3	C2	H5	114.922	C3	C2	H6	114.922
C4	C2	H5	114.922	C4	C2	H6	114.922
H5	C2	H6	109.259	H7	C3	H8	110.064
H9	C4	H10	110.064

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	O	-0.276
2	C	-0.251
3	C	-0.154
4	C	-0.154
5	H	0.149
6	H	0.149
7	H	0.134
8	H	0.134
9	H	0.134
10	H	0.134

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	-2.622	2.622
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.354	0.000	0.000
y	0.000	-22.609	0.000
z	0.000	0.000	-29.004

Traceless
	x	y	z
x	1.453	0.000	0.000
y	0.000	4.070	0.000
z	0.000	0.000	-5.523

Polar
3z²-r²	-11.046
x²-y²	-1.745
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	4.929	0.000	0.000
y	0.000	6.199	0.000
z	0.000	0.000	4.963

<r²> (average value of r²) Å²

<r²>	59.486
(<r²>)^1/2	7.713

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-36.442551
Energy at 298.15K	-36.449811
HF Energy	-36.442551
Nuclear repulsion energy	70.414753

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 B3LYP/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3114	3034	107.65
2	A'	3075	2996	43.16
3	A'	3044	2966	34.52
4	A'	3019	2942	12.79
5	A'	1547	1508	0.21
6	A'	1514	1475	4.10
7	A'	1374	1339	0.63
8	A'	1198	1168	1.81
9	A'	1120	1092	0.71
10	A'	1014	989	0.39
11	A'	872	850	25.21
12	A'	794	774	6.97
13	A'	778	758	0.58
14	A'	96	93	5.48
15	A"	3081	3002	0.00
16	A"	3013	2936	170.32
17	A"	1521	1482	0.26
18	A"	1322	1288	9.11
19	A"	1285	1253	8.27
20	A"	1239	1208	0.00
21	A"	1124	1096	0.00
22	A"	980	955	42.12
23	A"	929	905	40.07
24	A"	851	829	0.00

Unscaled Zero Point Vibrational Energy (zpe) 18952.4 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 18469.1 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 B3LYP/CEP-121G

A	B	C
0.38243	0.37725	0.21328

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.001	-1.109	0.000
C2	0.000	1.088	0.000
C3	0.000	-0.051	1.073
C4	0.000	-0.051	-1.073
H5	0.893	1.722	0.000
H6	-0.893	1.722	0.000
H7	0.899	-0.123	1.697
H8	-0.898	-0.122	1.698
H9	0.899	-0.123	-1.697
H10	-0.898	-0.122	-1.698

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1968	1.5067	1.5067	2.9686	2.9679	2.1588	2.1588	2.1588	2.1588
C2	2.1968		1.5642	1.5642	1.0949	1.0949	2.2700	2.2702	2.2700	2.2702
C3	1.5067	1.5642		2.1450	2.2560	2.2559	1.0968	1.0968	2.9123	2.9130
C4	1.5067	1.5642	2.1450		2.2560	2.2559	2.9123	2.9130	1.0968	1.0968
H5	2.9686	1.0949	2.2560	2.2560		1.7852	2.5066	3.0808	2.5066	3.0808
H6	2.9679	1.0949	2.2559	2.2559	1.7852		3.0809	2.5065	3.0809	2.5065
H7	2.1588	2.2700	1.0968	2.9123	2.5066	3.0809		1.7975	3.3932	3.8407
H8	2.1588	2.2702	1.0968	2.9130	3.0808	2.5065	1.7975		3.8407	3.3950
H9	2.1588	2.2700	2.9123	1.0968	2.5066	3.0809	3.3932	3.8407		1.7975
H10	2.1588	2.2702	2.9130	1.0968	3.0808	2.5065	3.8407	3.3950	1.7975

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.328	O1	C3	H7	111.053
O1	C3	H8	111.052	O1	C4	C2	91.328
O1	C4	H9	111.053	O1	C4	H10	111.052
C2	C3	H7	115.984	C2	C3	H8	115.995
C2	C4	H9	115.984	C2	C4	H10	115.995
C3	O1	C4	90.770	C3	C2	C4	86.575
C3	C2	H5	114.937	C3	C2	H6	114.925
C4	C2	H5	114.937	C4	C2	H6	114.925
H5	C2	H6	109.228	H7	C3	H8	110.056
H9	C4	H10	110.056

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	O	-0.276
2	C	-0.251
3	C	-0.154
4	C	-0.154
5	H	0.149
6	H	0.149
7	H	0.134
8	H	0.134
9	H	0.134
10	H	0.134

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

	x	y	z	Total
	0.002	2.622	0.000	2.622
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.355	-0.003	0.000
y	-0.003	-29.003	0.000
z	0.000	0.000	-22.609

Traceless
	x	y	z
x	1.451	-0.003	0.000
y	-0.003	-5.521	0.000
z	0.000	0.000	4.071

Polar
3z²-r²	8.142
x²-y²	4.648
xy	-0.003
xz	0.000
yz	0.000

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

	x	y	z
x	4.929	0.000	0.000
y	0.000	4.963	0.000
z	0.000	0.000	6.199

<r²> (average value of r²) Å²

<r²>	59.486
(<r²>)^1/2	7.713

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: B3LYP/CEP-121G

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: B3LYP/CEP-121G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)