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 B2PLYP/cc-pVTZ

	hartrees
Energy at 0K	-193.012598
Energy at 298.15K	-193.019755
HF Energy	-192.769992
Nuclear repulsion energy	128.237116

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 B2PLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3105	2979	27.39
2	A₁	3053	2929	0.86
3	A₁	1559	1496	0.00
4	A₁	1507	1446	3.01
5	A₁	1387	1331	1.88
6	A₁	1051	1008	4.88
7	A₁	927	890	30.95
8	A₁	814	781	5.97
9	A₂	3092	2966	0.00
10	A₂	1248	1197	0.00
11	A₂	1172	1124	0.00
12	A₂	844	810	0.00
13	B₁	3160	3032	33.08
14	B₁	3089	2964	69.72
15	B₁	1209	1160	0.25
16	B₁	1156	1109	2.21
17	B₁	774	742	0.17
18	B₁	20	19	3.41
19	B₂	3044	2921	151.98
20	B₂	1531	1468	1.78
21	B₂	1324	1270	0.13
22	B₂	1272	1220	7.87
23	B₂	1035	993	93.86
24	B₂	951	912	6.99

Unscaled Zero Point Vibrational Energy (zpe) 19160.8 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 18382.8 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 B2PLYP/cc-pVTZ

A	B	C
0.40409	0.39367	0.22476

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

Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.072
C2	0.000	0.000	-1.074
C3	0.000	1.036	0.062
C4	0.000	-1.036	0.062
H5	0.886	0.000	-1.701
H6	-0.886	0.000	-1.701
H7	0.889	1.664	0.131
H8	-0.889	1.664	0.131
H9	-0.889	-1.664	0.131
H10	0.889	-1.664	0.131

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1453	1.4469	1.4469	2.9106	2.9106	2.1083	2.1083	2.1083	2.1083
C2	2.1453		1.5376	1.5376	1.0856	1.0856	2.2385	2.2385	2.2385	2.2385
C3	1.4469	1.5376		2.0730	2.2287	2.2287	1.0904	1.0904	2.8441	2.8441
C4	1.4469	1.5376	2.0730		2.2287	2.2287	2.8441	2.8441	1.0904	1.0904
H5	2.9106	1.0856	2.2287	2.2287		1.7723	2.4748	3.0456	3.0456	2.4748
H6	2.9106	1.0856	2.2287	2.2287	1.7723		3.0456	2.4748	2.4748	3.0456
H7	2.1083	2.2385	1.0904	2.8441	2.4748	3.0456		1.7778	3.7736	3.3285
H8	2.1083	2.2385	1.0904	2.8441	3.0456	2.4748	1.7778		3.3285	3.7736
H9	2.1083	2.2385	2.8441	1.0904	3.0456	2.4748	3.7736	3.3285		1.7778
H10	2.1083	2.2385	2.8441	1.0904	2.4748	3.0456	3.3285	3.7736	1.7778

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.862	O1	C3	H7	111.617
O1	C3	H8	111.617	O1	C4	C2	91.862
O1	C4	H9	111.617	O1	C4	H10	111.617
C2	C3	H7	115.766	C2	C3	H8	115.766
C2	C4	H9	115.766	C2	C4	H10	115.766
C3	O1	C4	91.507	C3	C2	C4	84.769
C3	C2	H5	115.257	C3	C2	H6	115.257
C4	C2	H5	115.257	C4	C2	H6	115.257
H5	C2	H6	109.429	H7	C3	H8	109.216
H9	C4	H10	109.216

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.316
2	C	-0.274
3	C	0.025
4	C	0.025
5	H	0.113
6	H	0.113
7	H	0.078
8	H	0.078
9	H	0.078
10	H	0.078

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	-1.922	1.922
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.349	0.000	0.000
y	0.000	-23.209	0.000
z	0.000	0.000	-28.033

Traceless
	x	y	z
x	1.272	0.000	0.000
y	0.000	2.982	0.000
z	0.000	0.000	-4.254

Polar
3z²-r²	-8.509
x²-y²	-1.140
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	5.072	0.000	0.000
y	0.000	6.246	0.000
z	0.000	0.000	5.284

<r²> (average value of r²) Å²

<r²>	66.443
(<r²>)^1/2	8.151

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B2PLYP/cc-pVTZ

	hartrees
Energy at 0K	-193.012598
Energy at 298.15K	-193.019759
HF Energy	-192.769994
Nuclear repulsion energy	128.242723

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 B2PLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3032	33.25
2	A'	3105	2979	27.47
3	A'	3089	2964	69.43
4	A'	3052	2929	1.06
5	A'	1559	1496	0.00
6	A'	1507	1446	3.01
7	A'	1387	1331	1.87
8	A'	1209	1160	0.26
9	A'	1156	1109	2.21
10	A'	1051	1008	4.86
11	A'	927	890	30.96
12	A'	814	781	5.95
13	A'	773	742	0.20
14	A'	22	21	3.41
15	A"	3092	2966	0.16
16	A"	3044	2921	151.81
17	A"	1531	1468	1.79
18	A"	1324	1270	0.13
19	A"	1272	1221	7.82
20	A"	1248	1197	0.03
21	A"	1172	1124	0.00
22	A"	1035	993	93.82
23	A"	951	912	7.03
24	A"	844	810	0.01

Unscaled Zero Point Vibrational Energy (zpe) 19162.1 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 18384.1 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 B2PLYP/cc-pVTZ

A	B	C
0.40406	0.39377	0.22479

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

Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.013	-1.072	0.000
C2	-0.004	1.073	0.000
C3	-0.004	-0.062	1.037
C4	-0.004	-0.062	-1.037
H5	0.884	1.698	0.000
H6	-0.888	1.703	0.000
H7	0.879	-0.125	1.673
H8	-0.898	-0.137	1.656
H9	0.879	-0.125	-1.673
H10	-0.898	-0.137	-1.656

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1449	1.4469	1.4469	2.9035	2.9172	2.1087	2.1084	2.1087	2.1084
C2	2.1449		1.5374	1.5374	1.0856	1.0856	2.2392	2.2373	2.2392	2.2373
C3	1.4469	1.5374		2.0730	2.2274	2.2299	1.0903	1.0905	2.8505	2.8379
C4	1.4469	1.5374	2.0730		2.2274	2.2299	2.8505	2.8379	1.0903	1.0905
H5	2.9035	1.0856	2.2274	2.2274		1.7720	2.4742	3.0471	2.4742	3.0471
H6	2.9172	1.0856	2.2299	2.2299	1.7720		3.0435	2.4752	3.0435	2.4752
H7	2.1087	2.2392	1.0903	2.8505	2.4742	3.0435		1.7778	3.3461	3.7737
H8	2.1084	2.2373	1.0905	2.8379	3.0471	2.4752	1.7778		3.7737	3.3113
H9	2.1087	2.2392	2.8505	1.0903	2.4742	3.0435	3.3461	3.7737		1.7778
H10	2.1084	2.2373	2.8379	1.0905	3.0471	2.4752	3.7737	3.3113	1.7778

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.847	O1	C3	H7	111.654
O1	C3	H8	111.616	O1	C4	C2	91.847
O1	C4	H9	111.654	O1	C4	H10	111.616
C2	C3	H7	115.844	C2	C3	H8	115.674
C2	C4	H9	115.844	C2	C4	H10	115.674
C3	O1	C4	91.514	C3	C2	C4	84.784
C3	C2	H5	115.157	C3	C2	H6	115.374
C4	C2	H5	115.157	C4	C2	H6	115.374
H5	C2	H6	109.394	H7	C3	H8	109.210
H9	C4	H10	109.210

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.316
2	C	-0.274
3	C	0.025
4	C	0.025
5	H	0.113
6	H	0.113
7	H	0.079
8	H	0.078
9	H	0.079
10	H	0.078

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

	x	y	z	Total
	-0.026	1.922	0.000	1.922
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.351	0.044	0.000
y	0.044	-28.032	0.000
z	0.000	0.000	-23.207

Traceless
	x	y	z
x	1.269	0.044	0.000
y	0.044	-4.253	0.000
z	0.000	0.000	2.984

Polar
3z²-r²	5.969
x²-y²	3.681
xy	0.044
xz	0.000
yz	0.000

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

	x	y	z
x	5.072	-0.001	0.000
y	-0.001	5.284	0.000
z	0.000	0.000	6.246

<r²> (average value of r²) Å²

<r²>	66.439
(<r²>)^1/2	8.151

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: B2PLYP/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: B2PLYP/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)