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 mPW1PW91/3-21G*

	hartrees
Energy at 0K	-191.995913
Energy at 298.15K	-192.003168
HF Energy	-191.995913
Nuclear repulsion energy	125.973972

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 mPW1PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3135	2977	16.42
2	A₁	3099	2943	5.40
3	A₁	1599	1518	0.22
4	A₁	1532	1455	5.05
5	A₁	1375	1305	0.72
6	A₁	1026	974	0.12
7	A₁	886	841	12.20
8	A₁	812	771	5.76
9	A₂	3146	2988	0.00
10	A₂	1279	1215	0.00
11	A₂	1143	1085	0.00
12	A₂	881	836	0.00
13	B₁	3199	3038	29.76
14	B₁	3146	2987	55.95
15	B₁	1219	1157	2.16
16	B₁	1105	1049	0.29
17	B₁	770	731	1.79
18	B₁	91	87	3.28
19	B₂	3089	2933	108.89
20	B₂	1568	1489	0.77
21	B₂	1317	1251	21.92
22	B₂	1289	1224	2.65
23	B₂	1003	952	51.38
24	B₂	939	892	15.86

Unscaled Zero Point Vibrational Energy (zpe) 19321.9 cm^-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 18348.0 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 mPW1PW91/3-21G*

A	B	C
0.38774	0.38162	0.21632

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

Geometric Data calculated at mPW1PW91/3-21G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.105
C2	0.000	0.000	-1.079
C3	0.000	1.064	0.052
C4	0.000	-1.064	0.052
H5	0.895	0.000	-1.702
H6	-0.895	0.000	-1.702
H7	0.897	1.684	0.102
H8	-0.897	1.684	0.102
H9	-0.897	-1.684	0.102
H10	0.897	-1.684	0.102

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1846	1.4970	1.4970	2.9463	2.9463	2.1560	2.1560	2.1560	2.1560
C2	2.1846		1.5534	1.5534	1.0903	1.0903	2.2448	2.2448	2.2448	2.2448
C3	1.4970	1.5534		2.1283	2.2384	2.2384	1.0920	1.0920	2.8918	2.8918
C4	1.4970	1.5534	2.1283		2.2384	2.2384	2.8918	2.8918	1.0920	1.0920
H5	2.9463	1.0903	2.2384	2.2384		1.7903	2.4682	3.0504	3.0504	2.4682
H6	2.9463	1.0903	2.2384	2.2384	1.7903		3.0504	2.4682	2.4682	3.0504
H7	2.1560	2.2448	1.0920	2.8918	2.4682	3.0504		1.7948	3.8171	3.3688
H8	2.1560	2.2448	1.0920	2.8918	3.0504	2.4682	1.7948		3.3688	3.8171
H9	2.1560	2.2448	2.8918	1.0920	3.0504	2.4682	3.8171	3.3688		1.7948
H10	2.1560	2.2448	2.8918	1.0920	2.4682	3.0504	3.3688	3.8171	1.7948

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.458	O1	C3	H7	111.813
O1	C3	H8	111.813	O1	C4	C2	91.458
O1	C4	H9	111.813	O1	C4	H10	111.813
C2	C3	H7	114.988	C2	C3	H8	114.988
C2	C4	H9	114.988	C2	C4	H10	114.988
C3	O1	C4	90.608	C3	C2	C4	86.475
C3	C2	H5	114.574	C3	C2	H6	114.574
C4	C2	H5	114.574	C4	C2	H6	114.574
H5	C2	H6	110.381	H7	C3	H8	110.521
H9	C4	H10	110.521

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	O	-0.475
2	C	-0.545
3	C	-0.164
4	C	-0.164
5	H	0.236
6	H	0.236
7	H	0.219
8	H	0.219
9	H	0.219
10	H	0.219

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	-2.325	2.325
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.971	0.000	0.000
y	0.000	-22.283	0.000
z	0.000	0.000	-27.970

Traceless
	x	y	z
x	1.155	0.000	0.000
y	0.000	3.688	0.000
z	0.000	0.000	-4.843

Polar
3z²-r²	-9.686
x²-y²	-1.688
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	4.270	0.000	0.000
y	0.000	5.403	0.000
z	0.000	0.000	4.108

<r²> (average value of r²) Å²

<r²>	67.844
(<r²>)^1/2	8.237

Conformer 2 (CS)

Jump to S1C1

Energy calculated at mPW1PW91/3-21G*

	hartrees
Energy at 0K	-191.995913
Energy at 298.15K	-192.003169
HF Energy	-191.995913
Nuclear repulsion energy	125.974442

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 mPW1PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3198	3037	29.86
2	A'	3145	2987	55.89
3	A'	3134	2976	16.43
4	A'	3099	2943	5.41
5	A'	1599	1518	0.22
6	A'	1532	1455	5.04
7	A'	1375	1306	0.72
8	A'	1219	1157	2.16
9	A'	1105	1049	0.29
10	A'	1026	974	0.12
11	A'	886	841	12.20
12	A'	812	771	5.76
13	A'	770	731	1.79
14	A'	92	87	3.28
15	A"	3146	2988	0.00
16	A"	3089	2933	108.94
17	A"	1568	1489	0.77
18	A"	1317	1251	21.94
19	A"	1289	1224	2.62
20	A"	1279	1215	0.00
21	A"	1143	1085	0.00
22	A"	1003	952	51.33
23	A"	939	892	15.91
24	A"	881	836	0.00

Unscaled Zero Point Vibrational Energy (zpe) 19321.8 cm^-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 18348.0 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 mPW1PW91/3-21G*

A	B	C
0.38777	0.38160	0.21632

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

Geometric Data calculated at mPW1PW91/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.001	-1.105	0.000
C2	0.000	1.079	0.000
C3	0.000	-0.052	1.064
C4	0.000	-0.052	-1.064
H5	0.895	1.702	0.000
H6	-0.895	1.702	0.000
H7	0.898	-0.103	1.684
H8	-0.896	-0.102	1.685
H9	0.898	-0.103	-1.684
H10	-0.896	-0.102	-1.685

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1846	1.4970	1.4970	2.9473	2.9457	2.1561	2.1561	2.1561	2.1561
C2	2.1846		1.5533	1.5533	1.0903	1.0903	2.2446	2.2448	2.2446	2.2448
C3	1.4970	1.5533		2.1281	2.2387	2.2383	1.0921	1.0921	2.8911	2.8924
C4	1.4970	1.5533	2.1281		2.2387	2.2383	2.8911	2.8924	1.0921	1.0921
H5	2.9473	1.0903	2.2387	2.2387		1.7901	2.4684	3.0503	2.4684	3.0503
H6	2.9457	1.0903	2.2383	2.2383	1.7901		3.0506	2.4682	3.0506	2.4682
H7	2.1561	2.2446	1.0921	2.8911	2.4684	3.0506		1.7947	3.3671	3.8171
H8	2.1561	2.2448	1.0921	2.8924	3.0503	2.4682	1.7947		3.8171	3.3707
H9	2.1561	2.2446	2.8911	1.0921	2.4684	3.0506	3.3671	3.8171		1.7947
H10	2.1561	2.2448	2.8924	1.0921	3.0503	2.4682	3.8171	3.3707	1.7947

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.463	O1	C3	H7	111.816
O1	C3	H8	111.818	O1	C4	C2	91.463
O1	C4	H9	111.816	O1	C4	H10	111.818
C2	C3	H7	114.981	C2	C3	H8	114.999
C2	C4	H9	114.981	C2	C4	H10	114.999
C3	O1	C4	90.600	C3	C2	C4	86.473
C3	C2	H5	114.600	C3	C2	H6	114.569
C4	C2	H5	114.600	C4	C2	H6	114.569
H5	C2	H6	110.353	H7	C3	H8	110.509
H9	C4	H10	110.509

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	O	-0.475
2	C	-0.545
3	C	-0.164
4	C	-0.164
5	H	0.235
6	H	0.236
7	H	0.219
8	H	0.219
9	H	0.219
10	H	0.219

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

	x	y	z	Total
	0.003	2.326	0.000	2.326
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.973	-0.005	0.000
y	-0.005	-27.969	0.000
z	0.000	0.000	-22.283

Traceless
	x	y	z
x	1.153	-0.005	0.000
y	-0.005	-4.841	0.000
z	0.000	0.000	3.688

Polar
3z²-r²	7.376
x²-y²	3.996
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	4.270	0.000	0.000
y	0.000	4.109	0.000
z	0.000	0.000	5.403

<r²> (average value of r²) Å²

<r²>	67.844
(<r²>)^1/2	8.237

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: mPW1PW91/3-21G*

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: mPW1PW91/3-21G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)