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 BLYP/6-311G*

	hartrees
Energy at 0K	-193.068633
Energy at 298.15K	-193.075804
HF Energy	-193.068633
Nuclear repulsion energy	126.722826

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 BLYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2993	2986	40.26
2	A₁	2939	2931	2.76
3	A₁	1520	1516	0.02
4	A₁	1471	1468	2.88
5	A₁	1346	1343	2.01
6	A₁	1000	998	3.32
7	A₁	869	867	28.46
8	A₁	788	786	4.82
9	A₂	2967	2960	0.00
10	A₂	1215	1212	0.00
11	A₂	1131	1128	0.00
12	A₂	831	829	0.00
13	B₁	3043	3035	54.49
14	B₁	2964	2957	108.71
15	B₁	1168	1165	1.03
16	B₁	1115	1112	1.23
17	B₁	754	753	0.09
18	B₁	84	83	1.99
19	B₂	2927	2920	196.74
20	B₂	1492	1488	3.29
21	B₂	1279	1276	1.47
22	B₂	1235	1232	9.22
23	B₂	963	960	82.90
24	B₂	912	910	16.28

Unscaled Zero Point Vibrational Energy (zpe) 18502.9 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 18456.7 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 BLYP/6-311G*

A	B	C
0.39480	0.38445	0.21947

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

Geometric Data calculated at BLYP/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.087
C2	0.000	0.000	-1.084
C3	0.000	1.049	0.060
C4	0.000	-1.049	0.060
H5	0.895	0.000	-1.719
H6	-0.895	0.000	-1.719
H7	0.899	1.684	0.131
H8	-0.899	1.684	0.131
H9	-0.899	-1.684	0.131
H10	0.899	-1.684	0.131

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1712	1.4679	1.4679	2.9459	2.9459	2.1351	2.1351	2.1351	2.1351
C2	2.1712		1.5521	1.5521	1.0975	1.0975	2.2624	2.2624	2.2624	2.2624
C3	1.4679	1.5521		2.0976	2.2512	2.2512	1.1027	1.1027	2.8776	2.8776
C4	1.4679	1.5521	2.0976		2.2512	2.2512	2.8776	2.8776	1.1027	1.1027
H5	2.9459	1.0975	2.2512	2.2512		1.7897	2.5017	3.0781	3.0781	2.5017
H6	2.9459	1.0975	2.2512	2.2512	1.7897		3.0781	2.5017	2.5017	3.0781
H7	2.1351	2.2624	1.1027	2.8776	2.5017	3.0781		1.7973	3.8175	3.3679
H8	2.1351	2.2624	1.1027	2.8776	3.0781	2.5017	1.7973		3.3679	3.8175
H9	2.1351	2.2624	2.8776	1.1027	3.0781	2.5017	3.8175	3.3679		1.7973
H10	2.1351	2.2624	2.8776	1.1027	2.5017	3.0781	3.3679	3.8175	1.7973

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.892	O1	C3	H7	111.524
O1	C3	H8	111.524	O1	C4	C2	91.892
O1	C4	H9	111.524	O1	C4	H10	111.524
C2	C3	H7	115.866	C2	C3	H8	115.866
C2	C4	H9	115.866	C2	C4	H10	115.866
C3	O1	C4	91.198	C3	C2	C4	85.019
C3	C2	H5	115.266	C3	C2	H6	115.266
C4	C2	H5	115.266	C4	C2	H6	115.266
H5	C2	H6	109.238	H7	C3	H8	109.164
H9	C4	H10	109.164

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	O	-0.324
2	C	-0.491
3	C	-0.156
4	C	-0.156
5	H	0.204
6	H	0.204
7	H	0.180
8	H	0.180
9	H	0.180
10	H	0.180

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	-1.938	1.938
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.519	0.000	0.000
y	0.000	-23.430	0.000
z	0.000	0.000	-28.174

Traceless
	x	y	z
x	1.283	0.000	0.000
y	0.000	2.916	0.000
z	0.000	0.000	-4.199

Polar
3z²-r²	-8.398
x²-y²	-1.089
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	5.007	0.000	0.000
y	0.000	6.157	0.000
z	0.000	0.000	4.989

<r²> (average value of r²) Å²

<r²>	67.754
(<r²>)^1/2	8.231

Conformer 2 (CS)

Jump to S1C1

Energy calculated at BLYP/6-311G*

	hartrees
Energy at 0K	-193.068633
Energy at 298.15K	-193.075804
HF Energy	-193.068633
Nuclear repulsion energy	126.735941

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 BLYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3042	3034	55.03
2	A'	2993	2985	40.37
3	A'	2964	2957	108.29
4	A'	2939	2931	2.79
5	A'	1520	1516	0.02
6	A'	1472	1468	2.88
7	A'	1346	1343	2.01
8	A'	1168	1165	1.04
9	A'	1115	1112	1.23
10	A'	1001	999	3.30
11	A'	870	867	28.49
12	A'	789	787	4.80
13	A'	754	753	0.09
14	A'	83	83	1.98
15	A"	2967	2960	0.00
16	A"	2927	2920	196.83
17	A"	1492	1488	3.29
18	A"	1280	1276	1.48
19	A"	1236	1232	9.20
20	A"	1215	1212	0.00
21	A"	1131	1128	0.00
22	A"	963	961	82.62
23	A"	912	910	16.62
24	A"	832	829	0.00

Unscaled Zero Point Vibrational Energy (zpe) 18504.1 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 18457.8 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 BLYP/6-311G*

A	B	C
0.39482	0.38461	0.21953

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

Geometric Data calculated at BLYP/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.000	-1.087	0.000
C2	0.000	1.084	0.000
C3	0.000	-0.060	1.049
C4	0.000	-0.060	-1.049
H5	0.894	1.720	0.000
H6	-0.895	1.719	0.000
H7	0.899	-0.131	1.684
H8	-0.898	-0.130	1.684
H9	0.899	-0.131	-1.684
H10	-0.898	-0.130	-1.684

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1706	1.4678	1.4678	2.9461	2.9454	2.1351	2.1352	2.1351	2.1352
C2	2.1706		1.5517	1.5517	1.0976	1.0976	2.2621	2.2619	2.2621	2.2619
C3	1.4678	1.5517		2.0975	2.2513	2.2509	1.1027	1.1027	2.8775	2.8776
C4	1.4678	1.5517	2.0975		2.2513	2.2509	2.8775	2.8776	1.1027	1.1027
H5	2.9461	1.0976	2.2513	2.2513		1.7891	2.5019	3.0778	2.5019	3.0778
H6	2.9454	1.0976	2.2509	2.2509	1.7891		3.0779	2.5012	3.0779	2.5012
H7	2.1351	2.2621	1.1027	2.8775	2.5019	3.0779		1.7973	3.3677	3.8175
H8	2.1352	2.2619	1.1027	2.8776	3.0778	2.5012	1.7973		3.8175	3.3681
H9	2.1351	2.2621	2.8775	1.1027	2.5019	3.0779	3.3677	3.8175		1.7973
H10	2.1352	2.2619	2.8776	1.1027	3.0778	2.5012	3.8175	3.3681	1.7973

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	111.530
O1	C3	H8	111.539	O1	C4	C2	91.877
O1	C4	H9	111.530	O1	C4	H10	111.539
C2	C3	H7	115.871	C2	C3	H8	115.856
C2	C4	H9	115.871	C2	C4	H10	115.856
C3	O1	C4	91.203	C3	C2	C4	85.042
C3	C2	H5	115.296	C3	C2	H6	115.268
C4	C2	H5	115.296	C4	C2	H6	115.268
H5	C2	H6	109.177	H7	C3	H8	109.162
H9	C4	H10	109.162

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.324
2	C	-0.491
3	C	-0.156
4	C	-0.156
5	H	0.204
6	H	0.204
7	H	0.180
8	H	0.180
9	H	0.180
10	H	0.180

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

	x	y	z	Total
	0.000	1.938	0.000	1.938
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.520	-0.001	0.000
y	-0.001	-28.172	0.000
z	0.000	0.000	-23.429

Traceless
	x	y	z
x	1.280	-0.001	0.000
y	-0.001	-4.197	0.000
z	0.000	0.000	2.917

Polar
3z²-r²	5.834
x²-y²	3.652
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	5.007	-0.000	0.000
y	-0.000	4.988	0.000
z	0.000	0.000	6.156

<r²> (average value of r²) Å²

<r²>	67.744
(<r²>)^1/2	8.231

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: BLYP/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: BLYP/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)