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/3-21G*

	hartrees
Energy at 0K	-192.056205
Energy at 298.15K	-192.063371
HF Energy	-192.056205
Nuclear repulsion energy	125.120939

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3100	2994	22.31
2	A₁	3064	2959	7.06
3	A₁	1594	1539	0.25
4	A₁	1531	1478	2.60
5	A₁	1361	1315	0.21
6	A₁	997	963	0.03
7	A₁	857	828	10.02
8	A₁	787	760	5.23
9	A₂	3107	3001	0.00
10	A₂	1273	1229	0.00
11	A₂	1124	1085	0.00
12	A₂	868	838	0.00
13	B₁	3160	3052	43.75
14	B₁	3106	3000	66.75
15	B₁	1208	1167	2.34
16	B₁	1082	1045	0.05
17	B₁	756	730	1.25
18	B₁	71	68	2.81
19	B₂	3054	2950	127.72
20	B₂	1564	1510	3.30
21	B₂	1300	1256	20.50
22	B₂	1275	1231	0.34
23	B₂	971	938	40.99
24	B₂	914	883	24.38

Unscaled Zero Point Vibrational Energy (zpe) 19062.3 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 18408.4 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/3-21G*

A	B	C
0.38255	0.37622	0.21311

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

Geometric Data calculated at TPSSh/3-21G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.118
C2	0.000	0.000	-1.085
C3	0.000	1.073	0.049
C4	0.000	-1.073	0.049
H5	0.897	0.000	-1.708
H6	-0.897	0.000	-1.708
H7	0.900	1.693	0.100
H8	-0.900	1.693	0.100
H9	-0.900	-1.693	0.100
H10	0.900	-1.693	0.100

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.2023	1.5146	1.5146	2.9648	2.9648	2.1704	2.1704	2.1704	2.1704
C2	2.2023		1.5605	1.5605	1.0926	1.0926	2.2539	2.2539	2.2539	2.2539
C3	1.5146	1.5605		2.1458	2.2455	2.2455	1.0940	1.0940	2.9090	2.9090
C4	1.5146	1.5605	2.1458		2.2455	2.2455	2.9090	2.9090	1.0940	1.0940
H5	2.9648	1.0926	2.2455	2.2455		1.7945	2.4774	3.0605	3.0605	2.4774
H6	2.9648	1.0926	2.2455	2.2455	1.7945		3.0605	2.4774	2.4774	3.0605
H7	2.1704	2.2539	1.0940	2.9090	2.4774	3.0605		1.7996	3.8345	3.3860
H8	2.1704	2.2539	1.0940	2.9090	3.0605	2.4774	1.7996		3.3860	3.8345
H9	2.1704	2.2539	2.9090	1.0940	3.0605	2.4774	3.8345	3.3860		1.7996
H10	2.1704	2.2539	2.9090	1.0940	2.4774	3.0605	3.3860	3.8345	1.7996

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.464	O1	C3	H7	111.598
O1	C3	H8	111.598	O1	C4	C2	91.464
O1	C4	H9	111.598	O1	C4	H10	111.598
C2	C3	H7	115.093	C2	C3	H8	115.093
C2	C4	H9	115.093	C2	C4	H10	115.093
C3	O1	C4	90.206	C3	C2	C4	86.865
C3	C2	H5	114.483	C3	C2	H6	114.483
C4	C2	H5	114.483	C4	C2	H6	114.483
H5	C2	H6	110.405	H7	C3	H8	110.667
H9	C4	H10	110.667

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.455
2	C	-0.514
3	C	-0.155
4	C	-0.155
5	H	0.223
6	H	0.223
7	H	0.208
8	H	0.208
9	H	0.208
10	H	0.208

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	-2.276	2.276
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	4.347	0.000	0.000
y	0.000	5.571	0.000
z	0.000	0.000	4.221

<r²> (average value of r²) Å²

<r²>	68.595
(<r²>)^1/2	8.282

Conformer 2 (CS)

Jump to S1C1

Energy calculated at TPSSh/3-21G*

	hartrees
Energy at 0K	-192.056205
Energy at 298.15K	-192.063373
HF Energy	-192.056205
Nuclear repulsion energy	125.121468

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3051	43.98
2	A'	3106	2999	66.58
3	A'	3099	2993	22.31
4	A'	3064	2959	7.09
5	A'	1594	1540	0.25
6	A'	1531	1478	2.60
7	A'	1361	1315	0.21
8	A'	1208	1167	2.34
9	A'	1082	1045	0.05
10	A'	998	963	0.02
11	A'	857	828	10.01
12	A'	787	760	5.24
13	A'	757	731	1.26
14	A'	72	69	2.81
15	A"	3107	3000	0.00
16	A"	3054	2949	127.77
17	A"	1564	1510	3.30
18	A"	1301	1256	20.53
19	A"	1275	1231	0.32
20	A"	1273	1229	0.00
21	A"	1124	1085	0.00
22	A"	971	938	40.76
23	A"	914	883	24.61
24	A"	868	838	0.00

Unscaled Zero Point Vibrational Energy (zpe) 19062.3 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 18408.5 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/3-21G*

A	B	C
0.38259	0.37620	0.21311

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

Geometric Data calculated at TPSSh/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.000	-1.118	0.000
C2	0.000	1.085	0.000
C3	0.000	-0.048	1.073
C4	0.000	-0.048	-1.073
H5	0.897	1.709	0.000
H6	-0.897	1.708	0.000
H7	0.900	-0.100	1.693
H8	-0.899	-0.100	1.693
H9	0.900	-0.100	-1.693
H10	-0.899	-0.100	-1.693

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.2023	1.5146	1.5146	2.9653	2.9650	2.1705	2.1705	2.1705	2.1705
C2	2.2023		1.5604	1.5604	1.0927	1.0927	2.2538	2.2539	2.2538	2.2539
C3	1.5146	1.5604		2.1456	2.2456	2.2456	1.0941	1.0941	2.9088	2.9092
C4	1.5146	1.5604	2.1456		2.2456	2.2456	2.9088	2.9092	1.0941	1.0941
H5	2.9653	1.0927	2.2456	2.2456		1.7942	2.4775	3.0605	2.4775	3.0605
H6	2.9650	1.0927	2.2456	2.2456	1.7942		3.0606	2.4776	3.0606	2.4776
H7	2.1705	2.2538	1.0941	2.9088	2.4775	3.0606		1.7995	3.3855	3.8346
H8	2.1705	2.2539	1.0941	2.9092	3.0605	2.4776	1.7995		3.8346	3.3867
H9	2.1705	2.2538	2.9088	1.0941	2.4775	3.0606	3.3855	3.8346		1.7995
H10	2.1705	2.2539	2.9092	1.0941	3.0605	2.4776	3.8346	3.3867	1.7995

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.470	O1	C3	H7	111.602
O1	C3	H8	111.599	O1	C4	C2	91.470
O1	C4	H9	111.602	O1	C4	H10	111.599
C2	C3	H7	115.093	C2	C3	H8	115.103
C2	C4	H9	115.093	C2	C4	H10	115.103
C3	O1	C4	90.192	C3	C2	C4	86.867
C3	C2	H5	114.496	C3	C2	H6	114.494
C4	C2	H5	114.496	C4	C2	H6	114.494
H5	C2	H6	110.366	H7	C3	H8	110.651
H9	C4	H10	110.651

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.455
2	C	-0.514
3	C	-0.155
4	C	-0.155
5	H	0.223
6	H	0.223
7	H	0.208
8	H	0.208
9	H	0.208
10	H	0.208

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

	x	y	z	Total
	0.001	2.277	0.000	2.277
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	4.347	0.000	0.000
y	0.000	4.221	0.000
z	0.000	0.000	5.571

<r²> (average value of r²) Å²

<r²>	68.595
(<r²>)^1/2	8.282

All results from a given calculation for C₃H₆O (Oxetane)

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

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)