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 PBE1PBE/cc-pVTZ

	hartrees
Energy at 0K	-192.950396
Energy at 298.15K	-192.957588
HF Energy	-192.950396
Nuclear repulsion energy	128.762325

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 PBE1PBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3100	2979	26.04
2	A₁	3037	2918	0.82
3	A₁	1541	1481	0.01
4	A₁	1486	1428	4.02
5	A₁	1383	1329	1.66
6	A₁	1076	1034	8.28
7	A₁	959	921	29.56
8	A₁	816	784	5.14
9	A₂	3073	2953	0.00
10	A₂	1236	1188	0.00
11	A₂	1170	1124	0.00
12	A₂	836	803	0.00
13	B₁	3154	3031	27.43
14	B₁	3071	2951	74.51
15	B₁	1200	1153	0.10
16	B₁	1152	1107	2.27
17	B₁	767	737	0.38
18	B₁	33	32	3.06
19	B₂	3027	2909	157.54
20	B₂	1511	1452	0.96
21	B₂	1316	1264	0.01
22	B₂	1263	1214	10.30
23	B₂	1077	1035	103.05
24	B₂	964	926	4.16

Unscaled Zero Point Vibrational Energy (zpe) 19122.8 cm^-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 18377.0 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 PBE1PBE/cc-pVTZ

A	B	C
0.40797	0.39669	0.22704

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

Geometric Data calculated at PBE1PBE/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.064
C2	0.000	0.000	-1.070
C3	0.000	1.029	0.065
C4	0.000	-1.029	0.065
H5	0.888	0.000	-1.700
H6	-0.888	0.000	-1.700
H7	0.890	1.662	0.133
H8	-0.890	1.662	0.133
H9	-0.890	-1.662	0.133
H10	0.890	-1.662	0.133

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1342	1.4343	1.4343	2.9032	2.9032	2.1027	2.1027	2.1027	2.1027
C2	2.1342		1.5320	1.5320	1.0884	1.0884	2.2361	2.2361	2.2361	2.2361
C3	1.4343	1.5320		2.0578	2.2275	2.2275	1.0943	1.0943	2.8348	2.8348
C4	1.4343	1.5320	2.0578		2.2275	2.2275	2.8348	2.8348	1.0943	1.0943
H5	2.9032	1.0884	2.2275	2.2275		1.7751	2.4739	3.0464	3.0464	2.4739
H6	2.9032	1.0884	2.2275	2.2275	1.7751		3.0464	2.4739	2.4739	3.0464
H7	2.1027	2.2361	1.0943	2.8348	2.4739	3.0464		1.7806	3.7702	3.3232
H8	2.1027	2.2361	1.0943	2.8348	3.0464	2.4739	1.7806		3.3232	3.7702
H9	2.1027	2.2361	2.8348	1.0943	3.0464	2.4739	3.7702	3.3232		1.7806
H10	2.1027	2.2361	2.8348	1.0943	2.4739	3.0464	3.3232	3.7702	1.7806

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.969	O1	C3	H7	111.815
O1	C3	H8	111.815	O1	C4	C2	91.969
O1	C4	H9	111.815	O1	C4	H10	111.815
C2	C3	H7	115.735	C2	C3	H8	115.735
C2	C4	H9	115.735	C2	C4	H10	115.735
C3	O1	C4	91.677	C3	C2	C4	84.385
C3	C2	H5	115.394	C3	C2	H6	115.394
C4	C2	H5	115.394	C4	C2	H6	115.394
H5	C2	H6	109.265	H7	C3	H8	108.891
H9	C4	H10	108.891

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.297
2	C	-0.255
3	C	0.046
4	C	0.046
5	H	0.101
6	H	0.101
7	H	0.065
8	H	0.065
9	H	0.065
10	H	0.065

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	-1.848	1.848
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.086	0.000	0.000
y	0.000	-23.067	0.000
z	0.000	0.000	-27.670

Traceless
	x	y	z
x	1.283	0.000	0.000
y	0.000	2.811	0.000
z	0.000	0.000	-4.094

Polar
3z²-r²	-8.188
x²-y²	-1.018
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	5.108	0.000	0.000
y	0.000	6.243	0.000
z	0.000	0.000	5.276

<r²> (average value of r²) Å²

<r²>	65.903
(<r²>)^1/2	8.118

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBE1PBE/cc-pVTZ

	hartrees
Energy at 0K	-192.950396
Energy at 298.15K	-192.957589
HF Energy	-192.950396
Nuclear repulsion energy	128.762027

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 PBE1PBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3154	3031	27.48
2	A'	3100	2979	26.04
3	A'	3071	2951	74.46
4	A'	3037	2919	0.83
5	A'	1541	1481	0.01
6	A'	1486	1428	4.02
7	A'	1383	1329	1.66
8	A'	1200	1153	0.10
9	A'	1152	1107	2.28
10	A'	1076	1034	8.28
11	A'	959	921	29.56
12	A'	816	784	5.14
13	A'	767	737	0.38
14	A'	33	32	3.06
15	A"	3073	2953	0.00
16	A"	3027	2909	157.52
17	A"	1511	1452	0.96
18	A"	1316	1264	0.01
19	A"	1263	1214	10.29
20	A"	1236	1188	0.00
21	A"	1170	1124	0.00
22	A"	1077	1035	103.06
23	A"	964	926	4.16
24	A"	836	803	0.00

Unscaled Zero Point Vibrational Energy (zpe) 19122.9 cm^-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 18377.1 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 PBE1PBE/cc-pVTZ

A	B	C
0.40797	0.39669	0.22704

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

Geometric Data calculated at PBE1PBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.001	-1.064	0.000
C2	0.000	1.070	0.000
C3	0.000	-0.065	1.029
C4	0.000	-0.065	-1.029
H5	0.888	1.700	0.000
H6	-0.887	1.700	0.000
H7	0.891	-0.133	1.661
H8	-0.890	-0.132	1.662
H9	0.891	-0.133	-1.661
H10	-0.890	-0.132	-1.662

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1342	1.4343	1.4343	2.9039	2.9027	2.1027	2.1027	2.1027	2.1027
C2	2.1342		1.5320	1.5320	1.0884	1.0884	2.2360	2.2362	2.2360	2.2362
C3	1.4343	1.5320		2.0578	2.2276	2.2274	1.0943	1.0943	2.8342	2.8354
C4	1.4343	1.5320	2.0578		2.2276	2.2274	2.8342	2.8354	1.0943	1.0943
H5	2.9039	1.0884	2.2276	2.2276		1.7750	2.4739	3.0463	2.4739	3.0463
H6	2.9027	1.0884	2.2274	2.2274	1.7750		3.0466	2.4739	3.0466	2.4739
H7	2.1027	2.2360	1.0943	2.8342	2.4739	3.0466		1.7807	3.3216	3.7702
H8	2.1027	2.2362	1.0943	2.8354	3.0463	2.4739	1.7807		3.7702	3.3247
H9	2.1027	2.2360	2.8342	1.0943	2.4739	3.0466	3.3216	3.7702		1.7807
H10	2.1027	2.2362	2.8354	1.0943	3.0463	2.4739	3.7702	3.3247	1.7807

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.968	O1	C3	H7	111.814
O1	C3	H8	111.817	O1	C4	C2	91.968
O1	C4	H9	111.814	O1	C4	H10	111.817
C2	C3	H7	115.724	C2	C3	H8	115.741
C2	C4	H9	115.724	C2	C4	H10	115.741
C3	O1	C4	91.678	C3	C2	C4	84.386
C3	C2	H5	115.407	C3	C2	H6	115.388
C4	C2	H5	115.407	C4	C2	H6	115.388
H5	C2	H6	109.255	H7	C3	H8	108.895
H9	C4	H10	108.895

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.297
2	C	-0.255
3	C	0.046
4	C	0.046
5	H	0.101
6	H	0.101
7	H	0.065
8	H	0.065
9	H	0.065
10	H	0.065

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

	x	y	z	Total
	0.002	1.848	0.000	1.848
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.086	-0.004	0.000
y	-0.004	-27.670	0.000
z	0.000	0.000	-23.067

Traceless
	x	y	z
x	1.283	-0.004	0.000
y	-0.004	-4.094	0.000
z	0.000	0.000	2.810

Polar
3z²-r²	5.621
x²-y²	3.584
xy	-0.004
xz	0.000
yz	0.000

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

	x	y	z
x	5.108	0.000	0.000
y	0.000	5.276	0.000
z	0.000	0.000	6.243

<r²> (average value of r²) Å²

<r²>	65.903
(<r²>)^1/2	8.118

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: PBE1PBE/cc-pVTZ

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: PBE1PBE/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)