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 TPSSh/6-31G

	hartrees
Energy at 0K	-193.057577
Energy at 298.15K	-193.064747
HF Energy	-193.057577
Nuclear repulsion energy	125.844551

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 TPSSh/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3101	2984	25.41
2	A₁	3076	2960	9.18
3	A₁	1583	1523	0.10
4	A₁	1541	1483	2.28
5	A₁	1372	1320	0.07
6	A₁	1021	983	0.02
7	A₁	864	832	16.33
8	A₁	783	754	6.78
9	A₂	3127	3008	0.00
10	A₂	1266	1218	0.00
11	A₂	1129	1087	0.00
12	A₂	867	834	0.00
13	B₁	3163	3043	72.47
14	B₁	3123	3005	52.16
15	B₁	1219	1173	2.09
16	B₁	1111	1069	0.37
17	B₁	783	754	0.87
18	B₁	57	55	4.66
19	B₂	3067	2951	130.83
20	B₂	1558	1499	1.54
21	B₂	1320	1270	12.81
22	B₂	1296	1247	1.58
23	B₂	985	948	17.06
24	B₂	925	890	56.47

Unscaled Zero Point Vibrational Energy (zpe) 19168.3 cm^-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 18441.8 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 TPSSh/6-31G

A	B	C
0.38654	0.38169	0.21577

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

Geometric Data calculated at TPSSh/6-31G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.106
C2	0.000	0.000	-1.077
C3	0.000	1.066	0.047
C4	0.000	-1.066	0.047
H5	0.889	0.000	-1.710
H6	-0.889	0.000	-1.710
H7	0.895	1.689	0.117
H8	-0.895	1.689	0.117
H9	-0.895	-1.689	0.117
H10	0.895	-1.689	0.117

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1829	1.5031	1.5031	2.9537	2.9537	2.1528	2.1528	2.1528	2.1528
C2	2.1829		1.5488	1.5488	1.0921	1.0921	2.2537	2.2537	2.2537	2.2537
C3	1.5031	1.5488		2.1323	2.2395	2.2395	1.0930	1.0930	2.8981	2.8981
C4	1.5031	1.5488	2.1323		2.2395	2.2395	2.8981	2.8981	1.0930	1.0930
H5	2.9537	1.0921	2.2395	2.2395		1.7790	2.4883	3.0621	3.0621	2.4883
H6	2.9537	1.0921	2.2395	2.2395	1.7790		3.0621	2.4883	2.4883	3.0621
H7	2.1528	2.2537	1.0930	2.8981	2.4883	3.0621		1.7904	3.8238	3.3787
H8	2.1528	2.2537	1.0930	2.8981	3.0621	2.4883	1.7904		3.3787	3.8238
H9	2.1528	2.2537	2.8981	1.0930	3.0621	2.4883	3.8238	3.3787		1.7904
H10	2.1528	2.2537	2.8981	1.0930	2.4883	3.0621	3.3787	3.8238	1.7904

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.318	O1	C3	H7	111.062
O1	C3	H8	111.062	O1	C4	C2	91.318
O1	C4	H9	111.062	O1	C4	H10	111.062
C2	C3	H7	116.033	C2	C3	H8	116.033
C2	C4	H9	116.033	C2	C4	H10	116.033
C3	O1	C4	90.361	C3	C2	C4	87.004
C3	C2	H5	114.888	C3	C2	H6	114.888
C4	C2	H5	114.888	C4	C2	H6	114.888
H5	C2	H6	109.071	H7	C3	H8	109.974
H9	C4	H10	109.974

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.526
2	C	-0.388
3	C	-0.036
4	C	-0.036
5	H	0.170
6	H	0.170
7	H	0.161
8	H	0.161
9	H	0.161
10	H	0.161

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	-2.518	2.518
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	4.517	0.000	0.000
y	0.000	5.709	0.000
z	0.000	0.000	4.473

<r²> (average value of r²) Å²

<r²>	68.070
(<r²>)^1/2	8.250

Conformer 2 (CS)

Jump to S1C1

Energy calculated at TPSSh/6-31G

	hartrees
Energy at 0K	-193.057577
Energy at 298.15K	-193.064748
HF Energy	-193.057577
Nuclear repulsion energy	125.839205

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 TPSSh/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3042	73.52
2	A'	3123	3004	51.05
3	A'	3101	2983	25.27
4	A'	3076	2960	9.37
5	A'	1583	1523	0.10
6	A'	1541	1483	2.28
7	A'	1372	1320	0.07
8	A'	1219	1173	2.09
9	A'	1110	1068	0.37
10	A'	1022	983	0.01
11	A'	864	831	16.29
12	A'	783	754	2.62
13	A'	783	753	5.07
14	A'	58	56	4.66
15	A"	3127	3008	0.00
16	A"	3067	2951	130.71
17	A"	1558	1499	1.54
18	A"	1320	1270	12.89
19	A"	1297	1247	1.48
20	A"	1266	1218	0.00
21	A"	1129	1086	0.00
22	A"	985	948	16.47
23	A"	924	889	56.98
24	A"	867	834	0.00

Unscaled Zero Point Vibrational Energy (zpe) 19168.1 cm^-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 18441.6 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 TPSSh/6-31G

A	B	C
0.38653	0.38165	0.21575

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

Geometric Data calculated at TPSSh/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	-1.107	0.000
C2	0.000	1.076	0.000
C3	0.000	-0.047	1.066
C4	0.000	-0.047	-1.066
H5	0.889	1.711	0.000
H6	-0.890	1.710	0.000
H7	0.895	-0.117	1.689
H8	-0.895	-0.117	1.689
H9	0.895	-0.117	-1.689
H10	-0.895	-0.117	-1.689

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1830	1.5034	1.5034	2.9545	2.9536	2.1529	2.1529	2.1529	2.1529
C2	2.1830		1.5486	1.5486	1.0921	1.0922	2.2538	2.2536	2.2538	2.2536
C3	1.5034	1.5486		2.1324	2.2397	2.2391	1.0930	1.0930	2.8983	2.8981
C4	1.5034	1.5486	2.1324		2.2397	2.2391	2.8983	2.8981	1.0930	1.0930
H5	2.9545	1.0921	2.2397	2.2397		1.7786	2.4890	3.0622	2.4890	3.0622
H6	2.9536	1.0922	2.2391	2.2391	1.7786		3.0621	2.4879	3.0621	2.4879
H7	2.1529	2.2538	1.0930	2.8983	2.4890	3.0621		1.7903	3.3790	3.8238
H8	2.1529	2.2536	1.0930	2.8981	3.0622	2.4879	1.7903		3.8238	3.3787
H9	2.1529	2.2538	2.8983	1.0930	2.4890	3.0621	3.3790	3.8238		1.7903
H10	2.1529	2.2536	2.8981	1.0930	3.0622	2.4879	3.8238	3.3787	1.7903

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.319	O1	C3	H7	111.051
O1	C3	H8	111.050	O1	C4	C2	91.319
O1	C4	H9	111.051	O1	C4	H10	111.050
C2	C3	H7	116.051	C2	C3	H8	116.037
C2	C4	H9	116.051	C2	C4	H10	116.037
C3	O1	C4	90.340	C3	C2	C4	87.023
C3	C2	H5	114.923	C3	C2	H6	114.872
C4	C2	H5	114.923	C4	C2	H6	114.872
H5	C2	H6	109.030	H7	C3	H8	109.971
H9	C4	H10	109.971

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.526
2	C	-0.388
3	C	-0.036
4	C	-0.036
5	H	0.170
6	H	0.170
7	H	0.161
8	H	0.161
9	H	0.161
10	H	0.161

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

	x	y	z	Total
	-0.000	2.519	0.000	2.519
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	4.517	-0.000	0.000
y	-0.000	4.474	0.000
z	0.000	0.000	5.709

<r²> (average value of r²) Å²

<r²>	68.074
(<r²>)^1/2	8.251

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: TPSSh/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: TPSSh/6-31G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)