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 B3PW91/6-311G*

	hartrees
Energy at 0K	-193.077558
Energy at 298.15K	-193.084837
HF Energy	-193.077558
Nuclear repulsion energy	128.428782

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3085	2970	32.52
2	A₁	3033	2920	2.96
3	A₁	1559	1501	0.01
4	A₁	1502	1446	4.85
5	A₁	1396	1344	2.44
6	A₁	1067	1028	8.38
7	A₁	949	914	32.17
8	A₁	819	788	3.92
9	A₂	3070	2956	0.00
10	A₂	1248	1201	0.00
11	A₂	1177	1133	0.00
12	A₂	849	817	0.00
13	B₁	3141	3024	45.16
14	B₁	3068	2954	93.60
15	B₁	1207	1162	0.37
16	B₁	1162	1118	2.71
17	B₁	772	743	0.29
18	B₁	83	80	2.64
19	B₂	3023	2910	178.66
20	B₂	1529	1472	1.50
21	B₂	1325	1275	0.27
22	B₂	1271	1224	13.23
23	B₂	1061	1021	103.31
24	B₂	963	927	4.60

Unscaled Zero Point Vibrational Energy (zpe) 19178.8 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 18463.4 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 B3PW91/6-311G*

A	B	C
0.40638	0.39409	0.22584

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.068
C2	0.000	0.000	-1.074
C3	0.000	1.031	0.064
C4	0.000	-1.031	0.064
H5	0.890	0.000	-1.705
H6	-0.890	0.000	-1.705
H7	0.893	1.664	0.134
H8	-0.893	1.664	0.134
H9	-0.893	-1.664	0.134
H10	0.893	-1.664	0.134

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1416	1.4388	1.4388	2.9124	2.9124	2.1063	2.1063	2.1063	2.1063
C2	2.1416		1.5358	1.5358	1.0911	1.0911	2.2411	2.2411	2.2411	2.2411
C3	1.4388	1.5358		2.0623	2.2331	2.2331	1.0961	1.0961	2.8396	2.8396
C4	1.4388	1.5358	2.0623		2.2331	2.2331	2.8396	2.8396	1.0961	1.0961
H5	2.9124	1.0911	2.2331	2.2331		1.7794	2.4800	3.0539	3.0539	2.4800
H6	2.9124	1.0911	2.2331	2.2331	1.7794		3.0539	2.4800	2.4800	3.0539
H7	2.1063	2.2411	1.0961	2.8396	2.4800	3.0539		1.7850	3.7758	3.3272
H8	2.1063	2.2411	1.0961	2.8396	3.0539	2.4800	1.7850		3.3272	3.7758
H9	2.1063	2.2411	2.8396	1.0961	3.0539	2.4800	3.7758	3.3272		1.7850
H10	2.1063	2.2411	2.8396	1.0961	2.4800	3.0539	3.3272	3.7758	1.7850

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	92.044	O1	C3	H7	111.674
O1	C3	H8	111.674	O1	C4	C2	92.044
O1	C4	H9	111.674	O1	C4	H10	111.674
C2	C3	H7	115.746	C2	C3	H8	115.746
C2	C4	H9	115.746	C2	C4	H10	115.746
C3	O1	C4	91.559	C3	C2	C4	84.353
C3	C2	H5	115.402	C3	C2	H6	115.402
C4	C2	H5	115.402	C4	C2	H6	115.402
H5	C2	H6	109.261	H7	C3	H8	109.031
H9	C4	H10	109.031

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	O	-0.347
2	C	-0.576
3	C	-0.169
4	C	-0.169
5	H	0.231
6	H	0.231
7	H	0.200
8	H	0.200
9	H	0.200
10	H	0.200

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	-1.977	1.977
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.983	0.000	0.000
y	0.000	-22.913	0.000
z	0.000	0.000	-27.775

Traceless
	x	y	z
x	1.361	0.000	0.000
y	0.000	2.966	0.000
z	0.000	0.000	-4.327

Polar
3z²-r²	-8.655
x²-y²	-1.070
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	4.783	0.000	0.000
y	0.000	5.818	0.000
z	0.000	0.000	4.776

<r²> (average value of r²) Å²

<r²>	66.124
(<r²>)^1/2	8.132

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-193.077558
Energy at 298.15K	-193.084837
HF Energy	-193.077558
Nuclear repulsion energy	128.429828

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	3024	45.22
2	A'	3085	2970	32.52
3	A'	3068	2954	93.55
4	A'	3033	2920	2.96
5	A'	1559	1501	0.01
6	A'	1502	1446	4.85
7	A'	1396	1344	2.44
8	A'	1207	1162	0.37
9	A'	1162	1118	2.71
10	A'	1067	1028	8.41
11	A'	949	914	32.16
12	A'	819	788	3.91
13	A'	772	743	0.29
14	A'	83	80	2.64
15	A"	3070	2956	0.00
16	A"	3023	2910	178.67
17	A"	1529	1472	1.50
18	A"	1325	1275	0.27
19	A"	1271	1224	13.23
20	A"	1248	1201	0.00
21	A"	1177	1133	0.00
22	A"	1061	1021	103.35
23	A"	963	927	4.58
24	A"	849	817	0.00

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-311G*

A	B	C
0.40640	0.39408	0.22584

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.001	-1.068	0.000
C2	0.000	1.074	0.000
C3	0.000	-0.064	1.031
C4	0.000	-0.064	-1.031
H5	0.890	1.706	0.000
H6	-0.890	1.705	0.000
H7	0.894	-0.135	1.663
H8	-0.892	-0.133	1.665
H9	0.894	-0.135	-1.663
H10	-0.892	-0.133	-1.665

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1416	1.4388	1.4388	2.9133	2.9117	2.1063	2.1063	2.1063	2.1063
C2	2.1416		1.5358	1.5358	1.0911	1.0911	2.2410	2.2412	2.2410	2.2412
C3	1.4388	1.5358		2.0623	2.2334	2.2330	1.0961	1.0961	2.8388	2.8402
C4	1.4388	1.5358	2.0623		2.2334	2.2330	2.8388	2.8402	1.0961	1.0961
H5	2.9133	1.0911	2.2334	2.2334		1.7794	2.4801	3.0538	2.4801	3.0538
H6	2.9117	1.0911	2.2330	2.2330	1.7794		3.0542	2.4799	3.0542	2.4799
H7	2.1063	2.2410	1.0961	2.8388	2.4801	3.0542		1.7850	3.3252	3.7757
H8	2.1063	2.2412	1.0961	2.8402	3.0538	2.4799	1.7850		3.7757	3.3290
H9	2.1063	2.2410	2.8388	1.0961	2.4801	3.0542	3.3252	3.7757		1.7850
H10	2.1063	2.2412	2.8402	1.0961	3.0538	2.4799	3.7757	3.3290	1.7850

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	92.046	O1	C3	H7	111.673
O1	C3	H8	111.677	O1	C4	C2	92.046
O1	C4	H9	111.673	O1	C4	H10	111.677
C2	C3	H7	115.735	C2	C3	H8	115.750
C2	C4	H9	115.735	C2	C4	H10	115.750
C3	O1	C4	91.560	C3	C2	C4	84.348
C3	C2	H5	115.421	C3	C2	H6	115.392
C4	C2	H5	115.421	C4	C2	H6	115.392
H5	C2	H6	109.253	H7	C3	H8	109.034
H9	C4	H10	109.034

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	O	-0.347
2	C	-0.576
3	C	-0.169
4	C	-0.169
5	H	0.231
6	H	0.231
7	H	0.200
8	H	0.200
9	H	0.200
10	H	0.200

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

	x	y	z	Total
	0.003	1.977	0.000	1.977
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.983	-0.005	0.000
y	-0.005	-27.775	0.000
z	0.000	0.000	-22.914

Traceless
	x	y	z
x	1.361	-0.005	0.000
y	-0.005	-4.327	0.000
z	0.000	0.000	2.966

Polar
3z²-r²	5.931
x²-y²	3.792
xy	-0.005
xz	0.000
yz	0.000

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

	x	y	z
x	4.783	0.000	0.000
y	0.000	4.777	0.000
z	0.000	0.000	5.818

<r²> (average value of r²) Å²

<r²>	66.123
(<r²>)^1/2	8.132

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: B3PW91/6-311G*

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: B3PW91/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)