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 B3PW91/6-31G**

	hartrees
Energy at 0K	-193.042881
Energy at 298.15K	-193.050094
HF Energy	-193.042881
Nuclear repulsion energy	128.315955

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 B3PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3102	2973	25.29
2	A₁	3038	2912	1.92
3	A₁	1558	1493	0.02
4	A₁	1499	1436	2.24
5	A₁	1393	1335	3.75
6	A₁	1071	1026	7.53
7	A₁	953	914	27.31
8	A₁	813	779	3.43
9	A₂	3075	2947	0.00
10	A₂	1239	1187	0.00
11	A₂	1171	1122	0.00
12	A₂	844	809	0.00
13	B₁	3162	3030	28.72
14	B₁	3075	2947	93.68
15	B₁	1199	1149	0.99
16	B₁	1153	1105	1.62
17	B₁	770	738	0.44
18	B₁	53	50	2.64
19	B₂	3026	2900	164.09
20	B₂	1526	1462	4.42
21	B₂	1317	1262	0.22
22	B₂	1267	1214	9.64
23	B₂	1073	1029	104.86
24	B₂	964	924	4.46

Unscaled Zero Point Vibrational Energy (zpe) 19169.1 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 18371.7 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 B3PW91/6-31G**

A	B	C
0.40571	0.39343	0.22539

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

Geometric Data calculated at B3PW91/6-31G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.069
C2	0.000	0.000	-1.075
C3	0.000	1.031	0.065
C4	0.000	-1.031	0.065
H5	0.890	0.000	-1.707
H6	-0.890	0.000	-1.707
H7	0.892	1.668	0.131
H8	-0.892	1.668	0.131
H9	-0.892	-1.668	0.131
H10	0.892	-1.668	0.131

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1437	1.4392	1.4392	2.9155	2.9155	2.1117	2.1117	2.1117	2.1117
C2	2.1437		1.5372	1.5372	1.0920	1.0920	2.2431	2.2431	2.2431	2.2431
C3	1.4392	1.5372		2.0626	2.2355	2.2355	1.0979	1.0979	2.8439	2.8439
C4	1.4392	1.5372	2.0626		2.2355	2.2355	2.8439	2.8439	1.0979	1.0979
H5	2.9155	1.0920	2.2355	2.2355		1.7803	2.4822	3.0556	3.0556	2.4822
H6	2.9155	1.0920	2.2355	2.2355	1.7803		3.0556	2.4822	2.4822	3.0556
H7	2.1117	2.2431	1.0979	2.8439	2.4822	3.0556		1.7837	3.7835	3.3366
H8	2.1117	2.2431	1.0979	2.8439	3.0556	2.4822	1.7837		3.3366	3.7835
H9	2.1117	2.2431	2.8439	1.0979	3.0556	2.4822	3.7835	3.3366		1.7837
H10	2.1117	2.2431	2.8439	1.0979	2.4822	3.0556	3.3366	3.7835	1.7837

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	92.089	O1	C3	H7	111.972
O1	C3	H8	111.972	O1	C4	C2	92.089
O1	C4	H9	111.972	O1	C4	H10	111.972
C2	C3	H7	115.688	C2	C3	H8	115.688
C2	C4	H9	115.688	C2	C4	H10	115.688
C3	O1	C4	91.546	C3	C2	C4	84.276
C3	C2	H5	115.440	C3	C2	H6	115.440
C4	C2	H5	115.440	C4	C2	H6	115.440
H5	C2	H6	109.197	H7	C3	H8	108.643
H9	C4	H10	108.643

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	O	-0.516
2	C	-0.349
3	C	0.051
4	C	0.051
5	H	0.141
6	H	0.141
7	H	0.120
8	H	0.120
9	H	0.120
10	H	0.120

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	-1.978	1.978
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.907	0.000	0.000
y	0.000	-22.590	0.000
z	0.000	0.000	-27.295

Traceless
	x	y	z
x	1.035	0.000	0.000
y	0.000	3.012	0.000
z	0.000	0.000	-4.047

Polar
3z²-r²	-8.094
x²-y²	-1.318
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	4.706	0.000	0.000
y	0.000	5.644	0.000
z	0.000	0.000	4.519

<r²> (average value of r²) Å²

<r²>	66.047
(<r²>)^1/2	8.127

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3PW91/6-31G**

	hartrees
Energy at 0K	-193.042881
Energy at 298.15K	-193.050094
HF Energy	-193.042881
Nuclear repulsion energy	128.317111

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 B3PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3030	28.85
2	A'	3102	2973	25.33
3	A'	3075	2947	93.64
4	A'	3038	2912	1.93
5	A'	1558	1493	0.02
6	A'	1499	1436	2.24
7	A'	1393	1335	3.77
8	A'	1199	1149	0.99
9	A'	1153	1105	1.63
10	A'	1071	1026	7.62
11	A'	953	914	27.23
12	A'	813	779	3.42
13	A'	770	738	0.45
14	A'	53	51	2.64
15	A"	3075	2947	0.00
16	A"	3026	2900	164.15
17	A"	1526	1462	4.44
18	A"	1317	1262	0.22
19	A"	1267	1214	9.61
20	A"	1238	1187	0.00
21	A"	1171	1122	0.00
22	A"	1074	1029	105.01
23	A"	963	923	4.39
24	A"	844	808	0.00

Unscaled Zero Point Vibrational Energy (zpe) 19169.0 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 18371.5 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 B3PW91/6-31G**

A	B	C
0.40566	0.39349	0.22539

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

Geometric Data calculated at B3PW91/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.002	-1.069	0.000
C2	-0.001	1.074	0.000
C3	-0.001	-0.066	1.031
C4	-0.001	-0.066	-1.031
H5	0.889	1.708	0.000
H6	-0.891	1.707	0.000
H7	0.890	-0.130	1.670
H8	-0.894	-0.131	1.667
H9	0.890	-0.130	-1.670
H10	-0.894	-0.131	-1.667

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1435	1.4390	1.4390	2.9149	2.9162	2.1116	2.1118	2.1116	2.1118
C2	2.1435		1.5373	1.5373	1.0920	1.0921	2.2438	2.2426	2.2438	2.2426
C3	1.4390	1.5373		2.0628	2.2360	2.2357	1.0979	1.0979	2.8454	2.8428
C4	1.4390	1.5373	2.0628		2.2360	2.2357	2.8454	2.8428	1.0979	1.0979
H5	2.9149	1.0920	2.2360	2.2360		1.7799	2.4836	3.0558	2.4836	3.0558
H6	2.9162	1.0921	2.2357	2.2357	1.7799		3.0557	2.4815	3.0557	2.4815
H7	2.1116	2.2438	1.0979	2.8454	2.4836	3.0557		1.7836	3.3405	3.7837
H8	2.1118	2.2426	1.0979	2.8428	3.0558	2.4815	1.7836		3.7837	3.3334
H9	2.1116	2.2438	2.8454	1.0979	2.4836	3.0557	3.3405	3.7837		1.7836
H10	2.1118	2.2426	2.8428	1.0979	3.0558	2.4815	3.7837	3.3334	1.7836

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	92.076	O1	C3	H7	111.976
O1	C3	H8	111.994	O1	C4	C2	92.076
O1	C4	H9	111.976	O1	C4	H10	111.994
C2	C3	H7	115.736	C2	C3	H8	115.638
C2	C4	H9	115.736	C2	C4	H10	115.638
C3	O1	C4	91.572	C3	C2	C4	84.276
C3	C2	H5	115.467	C3	C2	H6	115.438
C4	C2	H5	115.467	C4	C2	H6	115.438
H5	C2	H6	109.160	H7	C3	H8	108.635
H9	C4	H10	108.635

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	O	-0.516
2	C	-0.349
3	C	0.051
4	C	0.051
5	H	0.141
6	H	0.141
7	H	0.120
8	H	0.120
9	H	0.120
10	H	0.120

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

	x	y	z	Total
	-0.004	1.977	0.000	1.977
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.909	0.006	0.000
y	0.006	-27.294	0.000
z	0.000	0.000	-22.589

Traceless
	x	y	z
x	1.032	0.006	0.000
y	0.006	-4.044	0.000
z	0.000	0.000	3.012

Polar
3z²-r²	6.025
x²-y²	3.384
xy	0.006
xz	0.000
yz	0.000

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

	x	y	z
x	4.706	-0.001	0.000
y	-0.001	4.519	0.000
z	0.000	0.000	5.644

<r²> (average value of r²) Å²

<r²>	66.049
(<r²>)^1/2	8.127

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: B3PW91/6-31G**

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: B3PW91/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)