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 HF/3-21G*

	hartrees
Energy at 0K	-190.838907
Energy at 298.15K	-190.846365
HF Energy	-190.838907
Nuclear repulsion energy	126.924381

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 HF/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3270	2952	4.41
2	A₁	3256	2939	23.38
3	A₁	1707	1541	0.24
4	A₁	1638	1479	3.77
5	A₁	1488	1343	0.30
6	A₁	1068	964	3.36
7	A₁	935	844	15.22
8	A₁	889	802	12.98
9	A₂	3307	2985	0.00
10	A₂	1364	1232	0.00
11	A₂	1232	1112	0.00
12	A₂	928	838	0.00
13	B₁	3329	3005	73.04
14	B₁	3299	2977	18.50
15	B₁	1318	1189	1.66
16	B₁	1210	1092	4.05
17	B₁	813	734	0.88
18	B₁	127	115	6.39
19	B₂	3252	2935	105.75
20	B₂	1679	1515	1.89
21	B₂	1429	1290	16.95
22	B₂	1391	1256	2.51
23	B₂	1078	973	78.61
24	B₂	955	862	2.85

Unscaled Zero Point Vibrational Energy (zpe) 20480.9 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 18486.0 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 HF/3-21G*

A	B	C
0.39092	0.38893	0.21904

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

Geometric Data calculated at HF/3-21G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.084
C2	0.000	0.000	-1.079
C3	0.000	1.063	0.060
C4	0.000	-1.063	0.060
H5	0.885	0.000	-1.696
H6	-0.885	0.000	-1.696
H7	0.887	1.672	0.119
H8	-0.887	1.672	0.119
H9	-0.887	-1.672	0.119
H10	0.887	-1.672	0.119

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1638	1.4759	1.4759	2.9184	2.9184	2.1251	2.1251	2.1251	2.1251
C2	2.1638		1.5580	1.5580	1.0792	1.0792	2.2404	2.2404	2.2404	2.2404
C3	1.4759	1.5580		2.1251	2.2356	2.2356	1.0781	1.0781	2.8757	2.8757
C4	1.4759	1.5580	2.1251		2.2356	2.2356	2.8757	2.8757	1.0781	1.0781
H5	2.9184	1.0792	2.2356	2.2356		1.7708	2.4681	3.0386	3.0386	2.4681
H6	2.9184	1.0792	2.2356	2.2356	1.7708		3.0386	2.4681	2.4681	3.0386
H7	2.1251	2.2404	1.0781	2.8757	2.4681	3.0386		1.7742	3.7861	3.3446
H8	2.1251	2.2404	1.0781	2.8757	3.0386	2.4681	1.7742		3.3446	3.7861
H9	2.1251	2.2404	2.8757	1.0781	3.0386	2.4681	3.7861	3.3446		1.7742
H10	2.1251	2.2404	2.8757	1.0781	2.4681	3.0386	3.3446	3.7861	1.7742

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	90.952	O1	C3	H7	111.677
O1	C3	H8	111.677	O1	C4	C2	90.952
O1	C4	H9	111.677	O1	C4	H10	111.677
C2	C3	H7	115.188	C2	C3	H8	115.188
C2	C4	H9	115.188	C2	C4	H10	115.188
C3	O1	C4	92.097	C3	C2	C4	85.998
C3	C2	H5	114.717	C3	C2	H6	114.717
C4	C2	H5	114.717	C4	C2	H6	114.717
H5	C2	H6	110.259	H7	C3	H8	110.747
H9	C4	H10	110.747

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	O	-0.615
2	C	-0.558
3	C	-0.067
4	C	-0.067
5	H	0.231
6	H	0.231
7	H	0.211
8	H	0.211
9	H	0.211
10	H	0.211

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	-2.634	2.634
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.331	0.000	0.000
y	0.000	-22.262	0.000
z	0.000	0.000	-28.912

Traceless
	x	y	z
x	1.256	0.000	0.000
y	0.000	4.360	0.000
z	0.000	0.000	-5.615

Polar
3z²-r²	-11.231
x²-y²	-2.069
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	4.154	0.000	0.000
y	0.000	5.233	0.000
z	0.000	0.000	4.024

<r²> (average value of r²) Å²

<r²>	67.423
(<r²>)^1/2	8.211

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HF/3-21G*

	hartrees
Energy at 0K	-190.838907
Energy at 298.15K	-190.846365
HF Energy	-190.838907
Nuclear repulsion energy	126.927498

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 HF/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3329	3005	72.70
2	A'	3298	2977	18.92
3	A'	3270	2952	4.58
4	A'	3256	2939	23.21
5	A'	1707	1541	0.23
6	A'	1638	1479	3.77
7	A'	1488	1343	0.30
8	A'	1318	1189	1.66
9	A'	1210	1092	4.05
10	A'	1068	964	3.37
11	A'	936	844	15.26
12	A'	889	802	12.94
13	A'	813	734	0.88
14	A'	127	115	6.39
15	A"	3307	2985	0.00
16	A"	3252	2935	105.81
17	A"	1679	1515	1.89
18	A"	1429	1290	17.00
19	A"	1391	1256	2.51
20	A"	1364	1232	0.00
21	A"	1232	1112	0.00
22	A"	1079	973	78.64
23	A"	955	862	2.85
24	A"	928	838	0.00

Unscaled Zero Point Vibrational Energy (zpe) 20481.3 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 18486.4 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 HF/3-21G*

A	B	C
0.39093	0.38896	0.21905

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

Geometric Data calculated at HF/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.000	-1.084	0.000
C2	-0.000	1.079	0.000
C3	-0.000	-0.060	1.063
C4	-0.000	-0.060	-1.063
H5	0.886	1.696	0.000
H6	-0.885	1.697	0.000
H7	0.887	-0.118	1.672
H8	-0.887	-0.119	1.673
H9	0.887	-0.118	-1.672
H10	-0.887	-0.119	-1.673

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1637	1.4758	1.4758	2.9178	2.9187	2.1254	2.1252	2.1254	2.1252
C2	2.1637		1.5580	1.5580	1.0792	1.0791	2.2399	2.2405	2.2399	2.2405
C3	1.4758	1.5580		2.1250	2.2353	2.2360	1.0781	1.0781	2.8755	2.8760
C4	1.4758	1.5580	2.1250		2.2353	2.2360	2.8755	2.8760	1.0781	1.0781
H5	2.9178	1.0792	2.2353	2.2353		1.7708	2.4668	3.0385	2.4668	3.0385
H6	2.9187	1.0791	2.2360	2.2360	1.7708		3.0383	2.4688	3.0383	2.4688
H7	2.1254	2.2399	1.0781	2.8755	2.4668	3.0383		1.7742	3.3441	3.7862
H8	2.1252	2.2405	1.0781	2.8760	3.0385	2.4688	1.7742		3.7862	3.3454
H9	2.1254	2.2399	2.8755	1.0781	2.4668	3.0383	3.3441	3.7862		1.7742
H10	2.1252	2.2405	2.8760	1.0781	3.0385	2.4688	3.7862	3.3454	1.7742

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	90.951	O1	C3	H7	111.710
O1	C3	H8	111.692	O1	C4	C2	90.951
O1	C4	H9	111.710	O1	C4	H10	111.692
C2	C3	H7	115.142	C2	C3	H8	115.197
C2	C4	H9	115.142	C2	C4	H10	115.197
C3	O1	C4	92.103	C3	C2	C4	85.994
C3	C2	H5	114.685	C3	C2	H6	114.748
C4	C2	H5	114.685	C4	C2	H6	114.748
H5	C2	H6	110.264	H7	C3	H8	110.742
H9	C4	H10	110.742

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.615
2	C	-0.558
3	C	-0.066
4	C	-0.066
5	H	0.231
6	H	0.231
7	H	0.211
8	H	0.211
9	H	0.211
10	H	0.211

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

	x	y	z	Total
	0.001	2.634	0.000	2.634
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.332	0.000	0.000
y	0.000	-28.912	0.000
z	0.000	0.000	-22.263

Traceless
	x	y	z
x	1.256	0.000	0.000
y	0.000	-5.615	0.000
z	0.000	0.000	4.359

Polar
3z²-r²	8.719
x²-y²	4.581
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	4.154	0.001	0.000
y	0.001	4.023	0.000
z	0.000	0.000	5.233

<r²> (average value of r²) Å²

<r²>	67.422
(<r²>)^1/2	8.211

All results from a given calculation for C₃H₆O (Oxetane)

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

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)