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 mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-193.073692
Energy at 298.15K	-193.080853
HF Energy	-193.073692
Nuclear repulsion energy	128.455673

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3119	2968	26.43
2	A₁	3065	2917	0.72
3	A₁	1554	1479	0.10
4	A₁	1500	1428	4.31
5	A₁	1390	1323	2.70
6	A₁	1074	1022	9.48
7	A₁	959	913	34.59
8	A₁	815	776	3.94
9	A₂	3108	2958	0.00
10	A₂	1241	1181	0.00
11	A₂	1172	1115	0.00
12	A₂	844	803	0.00
13	B₁	3179	3026	28.31
14	B₁	3106	2957	72.02
15	B₁	1204	1146	0.32
16	B₁	1157	1101	2.65
17	B₁	775	737	0.51
18	B₁	20	19	4.19
19	B₂	3056	2908	157.92
20	B₂	1524	1451	1.50
21	B₂	1324	1260	0.02
22	B₂	1272	1211	13.26
23	B₂	1080	1028	106.33
24	B₂	968	921	3.90

Unscaled Zero Point Vibrational Energy (zpe) 19251.9 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 18324.0 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 mPW1PW91/6-31+G**

A	B	C
0.40615	0.39457	0.22591

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

Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.067
C2	0.000	0.000	-1.074
C3	0.000	1.032	0.064
C4	0.000	-1.032	0.064
H5	0.890	0.000	-1.704
H6	-0.890	0.000	-1.704
H7	0.892	1.663	0.136
H8	-0.892	1.663	0.136
H9	-0.892	-1.663	0.136
H10	0.892	-1.663	0.136

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1403	1.4384	1.4384	2.9103	2.9103	2.1045	2.1045	2.1045	2.1045
C2	2.1403		1.5362	1.5362	1.0906	1.0906	2.2417	2.2417	2.2417	2.2417
C3	1.4384	1.5362		2.0635	2.2327	2.2327	1.0954	1.0954	2.8398	2.8398
C4	1.4384	1.5362	2.0635		2.2327	2.2327	2.8398	2.8398	1.0954	1.0954
H5	2.9103	1.0906	2.2327	2.2327		1.7795	2.4805	3.0542	3.0542	2.4805
H6	2.9103	1.0906	2.2327	2.2327	1.7795		3.0542	2.4805	2.4805	3.0542
H7	2.1045	2.2417	1.0954	2.8398	2.4805	3.0542		1.7843	3.7749	3.3266
H8	2.1045	2.2417	1.0954	2.8398	3.0542	2.4805	1.7843		3.3266	3.7749
H9	2.1045	2.2417	2.8398	1.0954	3.0542	2.4805	3.7749	3.3266		1.7843
H10	2.1045	2.2417	2.8398	1.0954	2.4805	3.0542	3.3266	3.7749	1.7843

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.972	O1	C3	H7	111.602
O1	C3	H8	111.602	O1	C4	C2	91.972
O1	C4	H9	111.602	O1	C4	H10	111.602
C2	C3	H7	115.819	C2	C3	H8	115.819
C2	C4	H9	115.819	C2	C4	H10	115.819
C3	O1	C4	91.667	C3	C2	C4	84.388
C3	C2	H5	115.369	C3	C2	H6	115.369
C4	C2	H5	115.369	C4	C2	H6	115.369
H5	C2	H6	109.337	H7	C3	H8	109.067
H9	C4	H10	109.067

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	O	-0.377
2	C	-0.262
3	C	-0.156
4	C	-0.156
5	H	0.174
6	H	0.174
7	H	0.151
8	H	0.151
9	H	0.151
10	H	0.151

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	-2.183	2.183
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.188	0.000	0.000
y	0.000	-22.856	0.000
z	0.000	0.000	-28.208

Traceless
	x	y	z
x	1.344	0.000	0.000
y	0.000	3.341	0.000
z	0.000	0.000	-4.686

Polar
3z²-r²	-9.372
x²-y²	-1.331
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	4.998	0.000	0.000
y	0.000	6.012	0.000
z	0.000	0.000	5.175

<r²> (average value of r²) Å²

<r²>	66.225
(<r²>)^1/2	8.138

Conformer 2 (CS)

Jump to S1C1

Energy calculated at mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-193.073692
Energy at 298.15K	-193.080848
HF Energy	-193.073692
Nuclear repulsion energy	128.455498

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3179	3026	28.62
2	A'	3118	2968	26.47
3	A'	3107	2957	71.58
4	A'	3065	2918	0.73
5	A'	1554	1479	0.10
6	A'	1500	1428	4.30
7	A'	1390	1323	2.69
8	A'	1204	1146	0.33
9	A'	1157	1101	2.65
10	A'	1074	1022	9.35
11	A'	959	913	34.71
12	A'	815	776	3.96
13	A'	775	737	0.52
14	A'	17	17	4.19
15	A"	3108	2959	0.00
16	A"	3056	2909	157.71
17	A"	1524	1451	1.49
18	A"	1324	1260	0.02
19	A"	1272	1211	13.20
20	A"	1241	1181	0.00
21	A"	1171	1115	0.00
22	A"	1079	1027	106.20
23	A"	968	921	3.98
24	A"	844	803	0.00

Unscaled Zero Point Vibrational Energy (zpe) 19251.4 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 18323.5 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 mPW1PW91/6-31+G**

A	B	C
0.40614	0.39459	0.22591

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

Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.000	-1.067	0.000
C2	0.000	1.073	0.000
C3	0.000	-0.064	1.032
C4	0.000	-0.064	-1.032
H5	0.890	1.704	0.000
H6	-0.890	1.704	0.000
H7	0.892	-0.136	1.663
H8	-0.892	-0.136	1.663
H9	0.892	-0.136	-1.663
H10	-0.892	-0.136	-1.663

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1401	1.4386	1.4386	2.9105	2.9104	2.1044	2.1044	2.1044	2.1044
C2	2.1401		1.5359	1.5359	1.0906	1.0906	2.2415	2.2416	2.2415	2.2416
C3	1.4386	1.5359		2.0637	2.2326	2.2326	1.0953	1.0953	2.8396	2.8398
C4	1.4386	1.5359	2.0637		2.2326	2.2326	2.8396	2.8398	1.0953	1.0953
H5	2.9105	1.0906	2.2326	2.2326		1.7791	2.4805	3.0541	2.4805	3.0541
H6	2.9104	1.0906	2.2326	2.2326	1.7791		3.0541	2.4806	3.0541	2.4806
H7	2.1044	2.2415	1.0953	2.8396	2.4805	3.0541		1.7844	3.3261	3.7747
H8	2.1044	2.2416	1.0953	2.8398	3.0541	2.4806	1.7844		3.7747	3.3265
H9	2.1044	2.2415	2.8396	1.0953	2.4805	3.0541	3.3261	3.7747		1.7844
H10	2.1044	2.2416	2.8398	1.0953	3.0541	2.4806	3.7747	3.3265	1.7844

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.966	O1	C3	H7	111.584
O1	C3	H8	111.584	O1	C4	C2	91.966
O1	C4	H9	111.584	O1	C4	H10	111.584
C2	C3	H7	115.824	C2	C3	H8	115.827
C2	C4	H9	115.824	C2	C4	H10	115.827
C3	O1	C4	91.658	C3	C2	C4	84.410
C3	C2	H5	115.377	C3	C2	H6	115.378
C4	C2	H5	115.377	C4	C2	H6	115.378
H5	C2	H6	109.298	H7	C3	H8	109.088
H9	C4	H10	109.088

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	O	-0.377
2	C	-0.262
3	C	-0.156
4	C	-0.156
5	H	0.174
6	H	0.174
7	H	0.151
8	H	0.151
9	H	0.151
10	H	0.151

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

	x	y	z	Total
	0.000	2.184	0.000	2.184
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.187	-0.001	0.000
y	-0.001	-28.208	0.000
z	0.000	0.000	-22.855

Traceless
	x	y	z
x	1.344	-0.001	0.000
y	-0.001	-4.687	0.000
z	0.000	0.000	3.342

Polar
3z²-r²	6.685
x²-y²	4.020
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	4.998	0.000	0.000
y	0.000	5.175	0.000
z	0.000	0.000	6.011

<r²> (average value of r²) Å²

<r²>	66.224
(<r²>)^1/2	8.138

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: mPW1PW91/6-31+G**

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: mPW1PW91/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)