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/6-31G

	hartrees
Energy at 0K	-192.758352
Energy at 298.15K	-192.765520
HF Energy	-192.625307
Nuclear repulsion energy	125.697101

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3117	3117	18.22
2	A₁	3100	3100	10.46
3	A₁	1595	1595	0.10
4	A₁	1554	1554	2.73
5	A₁	1380	1380	0.18
6	A₁	1022	1022	0.00
7	A₁	853	853	12.71
8	A₁	790	790	10.41
9	A₂	3153	3153	0.00
10	A₂	1274	1274	0.00
11	A₂	1135	1135	0.00
12	A₂	881	881	0.00
13	B₁	3180	3180	75.21
14	B₁	3147	3147	31.16
15	B₁	1229	1229	2.24
16	B₁	1120	1120	0.65
17	B₁	797	797	0.73
18	B₁	50	50	5.23
19	B₂	3093	3093	110.18
20	B₂	1572	1572	0.95
21	B₂	1328	1328	13.42
22	B₂	1310	1310	0.84
23	B₂	980	980	12.57
24	B₂	918	918	57.20

Unscaled Zero Point Vibrational Energy (zpe) 19290.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19290.2 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/6-31G

A	B	C
0.38499	0.38133	0.21512

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

Geometric Data calculated at B2PLYP/6-31G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.107
C2	0.000	0.000	-1.077
C3	0.000	1.069	0.047
C4	0.000	-1.069	0.047
H5	0.888	0.000	-1.711
H6	-0.888	0.000	-1.711
H7	0.894	1.692	0.115
H8	-0.894	1.692	0.115
H9	-0.894	-1.692	0.115
H10	0.894	-1.692	0.115

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1842	1.5059	1.5059	2.9556	2.9556	2.1560	2.1560	2.1560	2.1560
C2	2.1842		1.5508	1.5508	1.0918	1.0918	2.2549	2.2549	2.2549	2.2549
C3	1.5059	1.5508		2.1380	2.2413	2.2413	1.0923	1.0923	2.9033	2.9033
C4	1.5059	1.5508	2.1380		2.2413	2.2413	2.9033	2.9033	1.0923	1.0923
H5	2.9556	1.0918	2.2413	2.2413		1.7768	2.4902	3.0625	3.0625	2.4902
H6	2.9556	1.0918	2.2413	2.2413	1.7768		3.0625	2.4902	2.4902	3.0625
H7	2.1560	2.2549	1.0923	2.9033	2.4902	3.0625		1.7888	3.8282	3.3846
H8	2.1560	2.2549	1.0923	2.9033	3.0625	2.4902	1.7888		3.3846	3.8282
H9	2.1560	2.2549	2.9033	1.0923	3.0625	2.4902	3.8282	3.3846		1.7888
H10	2.1560	2.2549	2.9033	1.0923	2.4902	3.0625	3.3846	3.8282	1.7888

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.201	O1	C3	H7	111.158
O1	C3	H8	111.158	O1	C4	C2	91.201
O1	C4	H9	111.158	O1	C4	H10	111.158
C2	C3	H7	116.025	C2	C3	H8	116.025
C2	C4	H9	116.025	C2	C4	H10	116.025
C3	O1	C4	90.448	C3	C2	C4	87.151
C3	C2	H5	114.909	C3	C2	H6	114.909
C4	C2	H5	114.909	C4	C2	H6	114.909
H5	C2	H6	108.908	H7	C3	H8	109.930
H9	C4	H10	109.930

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)

Number	Element	Mulliken
1	O	-0.542
2	C	-0.359
3	C	0.002
4	C	0.002
5	H	0.155
6	H	0.155
7	H	0.147
8	H	0.147
9	H	0.147
10	H	0.147

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	-2.585	2.585
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.450	0.000	0.000
y	0.000	-22.451	0.000
z	0.000	0.000	-28.786

Traceless
	x	y	z
x	1.168	0.000	0.000
y	0.000	4.168	0.000
z	0.000	0.000	-5.336

Polar
3z²-r²	-10.671
x²-y²	-2.000
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	4.460	0.000	0.000
y	0.000	5.629	0.000
z	0.000	0.000	4.403

<r²> (average value of r²) Å²

<r²>	68.410
(<r²>)^1/2	8.271

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B2PLYP/6-31G

	hartrees
Energy at 0K	-192.758352
Energy at 298.15K	-192.765521
HF Energy	-192.625299
Nuclear repulsion energy	125.694673

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3179	3179	75.99
2	A'	3147	3147	30.36
3	A'	3117	3117	18.03
4	A'	3100	3100	10.68
5	A'	1596	1596	0.10
6	A'	1554	1554	2.73
7	A'	1380	1380	0.18
8	A'	1229	1229	2.24
9	A'	1120	1120	0.64
10	A'	1023	1023	0.00
11	A'	853	853	12.66
12	A'	797	797	0.85
13	A'	790	790	10.33
14	A'	51	51	5.23
15	A"	3153	3153	0.00
16	A"	3093	3093	110.14
17	A"	1572	1572	0.95
18	A"	1329	1329	13.48
19	A"	1310	1310	0.78
20	A"	1275	1275	0.00
21	A"	1135	1135	0.00
22	A"	981	981	12.26
23	A"	918	918	57.46
24	A"	881	881	0.00

Unscaled Zero Point Vibrational Energy (zpe) 19290.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19290.1 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/6-31G

A	B	C
0.38501	0.38130	0.21511

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

Geometric Data calculated at B2PLYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.003	-1.108	0.000
C2	-0.001	1.077	0.000
C3	-0.001	-0.047	1.069
C4	-0.001	-0.047	-1.069
H5	0.888	1.711	0.000
H6	-0.889	1.712	0.000
H7	0.892	-0.114	1.694
H8	-0.896	-0.117	1.690
H9	0.892	-0.114	-1.694
H10	-0.896	-0.117	-1.690

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1843	1.5061	1.5061	2.9545	2.9573	2.1561	2.1561	2.1561	2.1561
C2	2.1843		1.5506	1.5506	1.0919	1.0919	2.2551	2.2546	2.2551	2.2546
C3	1.5061	1.5506		2.1379	2.2411	2.2415	1.0923	1.0923	2.9048	2.9018
C4	1.5061	1.5506	2.1379		2.2411	2.2415	2.9048	2.9018	1.0923	1.0923
H5	2.9545	1.0919	2.2411	2.2411		1.7765	2.4904	3.0630	2.4904	3.0630
H6	2.9573	1.0919	2.2415	2.2415	1.7765		3.0622	2.4902	3.0622	2.4902
H7	2.1561	2.2551	1.0923	2.9048	2.4904	3.0622		1.7887	3.3887	3.8282
H8	2.1561	2.2546	1.0923	2.9018	3.0630	2.4902	1.7887		3.8282	3.3806
H9	2.1561	2.2551	2.9048	1.0923	2.4904	3.0622	3.3887	3.8282		1.7887
H10	2.1561	2.2546	2.9018	1.0923	3.0630	2.4902	3.8282	3.3806	1.7887

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.205	O1	C3	H7	111.154
O1	C3	H8	111.148	O1	C4	C2	91.205
O1	C4	H9	111.154	O1	C4	H10	111.148
C2	C3	H7	116.057	C2	C3	H8	116.009
C2	C4	H9	116.057	C2	C4	H10	116.009
C3	O1	C4	90.430	C3	C2	C4	87.159
C3	C2	H5	114.904	C3	C2	H6	114.930
C4	C2	H5	114.904	C4	C2	H6	114.930
H5	C2	H6	108.877	H7	C3	H8	109.923
H9	C4	H10	109.923

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)

Number	Element	Mulliken
1	O	-0.542
2	C	-0.359
3	C	0.002
4	C	0.002
5	H	0.155
6	H	0.155
7	H	0.147
8	H	0.147
9	H	0.147
10	H	0.147

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

	x	y	z	Total
	-0.008	2.586	0.000	2.586
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.451	0.012	0.000
y	0.012	-28.785	0.000
z	0.000	0.000	-22.450

Traceless
	x	y	z
x	1.166	0.012	0.000
y	0.012	-5.335	0.000
z	0.000	0.000	4.169

Polar
3z²-r²	8.337
x²-y²	4.334
xy	0.012
xz	0.000
yz	0.000

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

	x	y	z
x	4.460	-0.001	0.000
y	-0.001	4.403	0.000
z	0.000	0.000	5.629

<r²> (average value of r²) Å²

<r²>	68.412
(<r²>)^1/2	8.271

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: B2PLYP/6-31G

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/6-31G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)