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/3-21G*

	hartrees
Energy at 0K	-191.763465
Energy at 298.15K	-191.770686
HF Energy	-191.632425
Nuclear repulsion energy	125.278793

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3133	3133	16.96
2	A₁	3104	3104	5.92
3	A₁	1618	1618	0.18
4	A₁	1556	1556	3.06
5	A₁	1380	1380	0.05
6	A₁	1001	1001	0.00
7	A₁	852	852	7.44
8	A₁	801	801	7.37
9	A₂	3151	3151	0.00
10	A₂	1288	1288	0.00
11	A₂	1142	1142	0.00
12	A₂	887	887	0.00
13	B₁	3195	3195	39.56
14	B₁	3149	3149	52.47
15	B₁	1226	1226	2.24
16	B₁	1105	1105	0.37
17	B₁	777	777	0.98
18	B₁	85	85	3.24
19	B₂	3096	3096	105.39
20	B₂	1589	1589	2.42
21	B₂	1323	1323	20.12
22	B₂	1296	1296	0.52
23	B₂	970	970	39.79
24	B₂	915	915	20.85

Unscaled Zero Point Vibrational Energy (zpe) 19317.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19317.9 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/3-21G*

A	B	C
0.38320	0.37727	0.21346

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

Geometric Data calculated at B2PLYP/3-21G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.116
C2	0.000	0.000	-1.084
C3	0.000	1.073	0.050
C4	0.000	-1.073	0.050
H5	0.894	0.000	-1.707
H6	-0.894	0.000	-1.707
H7	0.897	1.691	0.100
H8	-0.897	1.691	0.100
H9	-0.897	-1.691	0.100
H10	0.897	-1.691	0.100

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1999	1.5123	1.5123	2.9606	2.9606	2.1671	2.1671	2.1671	2.1671
C2	2.1999		1.5606	1.5606	1.0893	1.0893	2.2509	2.2509	2.2509	2.2509
C3	1.5123	1.5606		2.1451	2.2436	2.2436	1.0906	1.0906	2.9061	2.9061
C4	1.5123	1.5606	2.1451		2.2436	2.2436	2.9061	2.9061	1.0906	1.0906
H5	2.9606	1.0893	2.2436	2.2436		1.7876	2.4748	3.0545	3.0545	2.4748
H6	2.9606	1.0893	2.2436	2.2436	1.7876		3.0545	2.4748	2.4748	3.0545
H7	2.1671	2.2509	1.0906	2.9061	2.4748	3.0545		1.7931	3.8287	3.3828
H8	2.1671	2.2509	1.0906	2.9061	3.0545	2.4748	1.7931		3.3828	3.8287
H9	2.1671	2.2509	2.9061	1.0906	3.0545	2.4748	3.8287	3.3828		1.7931
H10	2.1671	2.2509	2.9061	1.0906	2.4748	3.0545	3.3828	3.8287	1.7931

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.417	O1	C3	H7	111.710
O1	C3	H8	111.710	O1	C4	C2	91.417
O1	C4	H9	111.710	O1	C4	H10	111.710
C2	C3	H7	115.057	C2	C3	H8	115.057
C2	C4	H9	115.057	C2	C4	H10	115.057
C3	O1	C4	90.342	C3	C2	C4	86.823
C3	C2	H5	114.532	C3	C2	H6	114.532
C4	C2	H5	114.532	C4	C2	H6	114.532
H5	C2	H6	110.281	H7	C3	H8	110.590
H9	C4	H10	110.590

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G* Charges (e)

Number	Element	Mulliken
1	O	-0.468
2	C	-0.486
3	C	-0.115
4	C	-0.115
5	H	0.208
6	H	0.208
7	H	0.192
8	H	0.192
9	H	0.192
10	H	0.192

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	-2.319	2.319
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.358	0.000	0.000
y	0.000	-22.604	0.000
z	0.000	0.000	-28.243

Traceless
	x	y	z
x	1.065	0.000	0.000
y	0.000	3.697	0.000
z	0.000	0.000	-4.762

Polar
3z²-r²	-9.525
x²-y²	-1.754
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	4.260	0.000	0.000
y	0.000	5.429	0.000
z	0.000	0.000	4.111

<r²> (average value of r²) Å²

<r²>	68.624
(<r²>)^1/2	8.284

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B2PLYP/3-21G*

	hartrees
Energy at 0K	-191.763465
Energy at 298.15K	-191.770688
HF Energy	-191.632419
Nuclear repulsion energy	125.279234

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3194	3194	39.85
2	A'	3149	3149	52.23
3	A'	3133	3133	16.95
4	A'	3104	3104	5.96
5	A'	1618	1618	0.18
6	A'	1556	1556	3.06
7	A'	1380	1380	0.05
8	A'	1226	1226	2.24
9	A'	1105	1105	0.37
10	A'	1001	1001	0.00
11	A'	852	852	7.43
12	A'	801	801	7.37
13	A'	777	777	0.99
14	A'	85	85	3.24
15	A"	3150	3150	0.00
16	A"	3096	3096	105.42
17	A"	1589	1589	2.41
18	A"	1323	1323	20.18
19	A"	1296	1296	0.48
20	A"	1288	1288	0.00
21	A"	1142	1142	0.00
22	A"	970	970	39.44
23	A"	915	915	21.19
24	A"	887	887	0.00

Unscaled Zero Point Vibrational Energy (zpe) 19318.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19318.1 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/3-21G*

A	B	C
0.38326	0.37724	0.21346

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

Geometric Data calculated at B2PLYP/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.000	-1.116	0.000
C2	0.000	1.084	0.000
C3	0.000	-0.049	1.072
C4	0.000	-0.049	-1.072
H5	0.894	1.707	0.000
H6	-0.894	1.707	0.000
H7	0.897	-0.100	1.691
H8	-0.896	-0.100	1.692
H9	0.897	-0.100	-1.691
H10	-0.896	-0.100	-1.692

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1999	1.5124	1.5124	2.9611	2.9607	2.1673	2.1673	2.1673	2.1673
C2	2.1999		1.5604	1.5604	1.0893	1.0893	2.2507	2.2508	2.2507	2.2508
C3	1.5124	1.5604		2.1448	2.2437	2.2435	1.0906	1.0906	2.9060	2.9061
C4	1.5124	1.5604	2.1448		2.2437	2.2435	2.9060	2.9061	1.0906	1.0906
H5	2.9611	1.0893	2.2437	2.2437		1.7873	2.4750	3.0545	2.4750	3.0545
H6	2.9607	1.0893	2.2435	2.2435	1.7873		3.0545	2.4748	3.0545	2.4748
H7	2.1673	2.2507	1.0906	2.9060	2.4750	3.0545		1.7930	3.3826	3.8287
H8	2.1673	2.2508	1.0906	2.9061	3.0545	2.4748	1.7930		3.8287	3.3831
H9	2.1673	2.2507	2.9060	1.0906	2.4750	3.0545	3.3826	3.8287		1.7930
H10	2.1673	2.2508	2.9061	1.0906	3.0545	2.4748	3.8287	3.3831	1.7930

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.426	O1	C3	H7	111.716
O1	C3	H8	111.712	O1	C4	C2	91.426
O1	C4	H9	111.716	O1	C4	H10	111.712
C2	C3	H7	115.056	C2	C3	H8	115.061
C2	C4	H9	115.056	C2	C4	H10	115.061
C3	O1	C4	90.322	C3	C2	C4	86.827
C3	C2	H5	114.551	C3	C2	H6	114.537
C4	C2	H5	114.551	C4	C2	H6	114.537
H5	C2	H6	110.243	H7	C3	H8	110.576
H9	C4	H10	110.576

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G* Charges (e)

Number	Element	Mulliken
1	O	-0.468
2	C	-0.486
3	C	-0.115
4	C	-0.115
5	H	0.208
6	H	0.208
7	H	0.192
8	H	0.192
9	H	0.192
10	H	0.192

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

	x	y	z	Total
	0.000	2.320	0.000	2.320
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.360	-0.000	0.000
y	-0.000	-28.242	0.000
z	0.000	0.000	-22.604

Traceless
	x	y	z
x	1.063	-0.000	0.000
y	-0.000	-4.761	0.000
z	0.000	0.000	3.697

Polar
3z²-r²	7.395
x²-y²	3.882
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	4.260	0.000	0.000
y	0.000	4.112	0.000
z	0.000	0.000	5.429

<r²> (average value of r²) Å²

<r²>	68.624
(<r²>)^1/2	8.284

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: B2PLYP/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: B2PLYP/3-21G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)