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/CEP-121G*

	hartrees
Energy at 0K	-35.614703
Energy at 298.15K	-35.622130
HF Energy	-35.614703
Nuclear repulsion energy	72.325858

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3238	2925	35.82
2	A₁	3211	2900	13.78
3	A₁	1686	1523	0.02
4	A₁	1627	1470	3.39
5	A₁	1525	1378	17.90
6	A₁	1135	1025	25.99
7	A₁	1022	923	34.74
8	A₁	892	806	4.92
9	A₂	3256	2941	0.00
10	A₂	1336	1207	0.00
11	A₂	1262	1140	0.00
12	A₂	891	805	0.00
13	B₁	3293	2975	116.64
14	B₁	3251	2937	73.44
15	B₁	1307	1181	0.09
16	B₁	1260	1139	6.92
17	B₁	814	735	0.01
18	B₁	85	76	4.99
19	B₂	3204	2894	206.49
20	B₂	1655	1495	5.80
21	B₂	1438	1299	0.00
22	B₂	1388	1254	6.10
23	B₂	1163	1051	143.81
24	B₂	1002	905	1.50

Unscaled Zero Point Vibrational Energy (zpe) 20469.4 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 18492.1 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 HF/CEP-121G*

A	B	C
0.40593	0.39711	0.22628

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

Geometric Data calculated at HF/CEP-121G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.056
C2	0.000	0.000	-1.078
C3	0.000	1.035	0.071
C4	0.000	-1.035	0.071
H5	0.885	0.000	-1.705
H6	-0.885	0.000	-1.705
H7	0.886	1.659	0.145
H8	-0.886	1.659	0.145
H9	-0.886	-1.659	0.145
H10	0.886	-1.659	0.145

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1341	1.4286	1.4286	2.8988	2.8988	2.0900	2.0900	2.0900	2.0900
C2	2.1341		1.5460	1.5460	1.0840	1.0840	2.2438	2.2438	2.2438	2.2438
C3	1.4286	1.5460		2.0691	2.2371	2.2371	1.0866	1.0866	2.8369	2.8369
C4	1.4286	1.5460	2.0691		2.2371	2.2371	2.8369	2.8369	1.0866	1.0866
H5	2.8988	1.0840	2.2371	2.2371		1.7692	2.4849	3.0511	3.0511	2.4849
H6	2.8988	1.0840	2.2371	2.2371	1.7692		3.0511	2.4849	2.4849	3.0511
H7	2.0900	2.2438	1.0866	2.8369	2.4849	3.0511		1.7717	3.7622	3.3189
H8	2.0900	2.2438	1.0866	2.8369	3.0511	2.4849	1.7717		3.3189	3.7622
H9	2.0900	2.2438	2.8369	1.0866	3.0511	2.4849	3.7622	3.3189		1.7717
H10	2.0900	2.2438	2.8369	1.0866	2.4849	3.0511	3.3189	3.7622	1.7717

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.598	O1	C3	H7	111.675
O1	C3	H8	111.675	O1	C4	C2	91.598
O1	C4	H9	111.675	O1	C4	H10	111.675
C2	C3	H7	115.823	C2	C3	H8	115.823
C2	C4	H9	115.823	C2	C4	H10	115.823
C3	O1	C4	92.801	C3	C2	C4	84.003
C3	C2	H5	115.434	C3	C2	H6	115.434
C4	C2	H5	115.434	C4	C2	H6	115.434
H5	C2	H6	109.390	H7	C3	H8	109.220
H9	C4	H10	109.220

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)

Number	Element	Mulliken
1	O	-0.403
2	C	-0.322
3	C	-0.092
4	C	-0.092
5	H	0.174
6	H	0.174
7	H	0.140
8	H	0.140
9	H	0.140
10	H	0.140

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	-2.250	2.250
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.113	0.000	0.000
y	0.000	-22.640	0.000
z	0.000	0.000	-28.198

Traceless
	x	y	z
x	1.306	0.000	0.000
y	0.000	3.515	0.000
z	0.000	0.000	-4.822

Polar
3z²-r²	-9.643
x²-y²	-1.473
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	4.725	0.000	0.000
y	0.000	5.603	0.000
z	0.000	0.000	4.677

<r²> (average value of r²) Å²

<r²>	57.161
(<r²>)^1/2	7.560

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HF/CEP-121G*

	hartrees
Energy at 0K	-35.614703
Energy at 298.15K	-35.622130
HF Energy	-35.614703
Nuclear repulsion energy	72.325687

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3293	2975	117.07
2	A'	3251	2937	72.95
3	A'	3237	2925	35.71
4	A'	3211	2900	13.90
5	A'	1686	1523	0.02
6	A'	1627	1470	3.39
7	A'	1525	1378	17.89
8	A'	1307	1181	0.08
9	A'	1261	1139	6.93
10	A'	1135	1025	25.97
11	A'	1022	923	34.77
12	A'	892	806	4.93
13	A'	814	735	0.01
14	A'	85	76	5.00
15	A"	3256	2941	0.00
16	A"	3204	2894	206.45
17	A"	1655	1495	5.80
18	A"	1438	1300	0.00
19	A"	1388	1254	6.10
20	A"	1336	1207	0.00
21	A"	1262	1140	0.00
22	A"	1163	1050	143.81
23	A"	1002	905	1.51
24	A"	891	805	0.00

Rotational Constants (cm^-1) from geometry optimized at HF/CEP-121G*

A	B	C
0.40594	0.39709	0.22629

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

Geometric Data calculated at HF/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	-1.056	0.000
C2	-0.000	1.078	0.000
C3	-0.000	-0.071	1.035
C4	-0.000	-0.071	-1.035
H5	0.885	1.705	0.000
H6	-0.885	1.705	0.000
H7	0.886	-0.145	1.659
H8	-0.886	-0.145	1.659
H9	0.886	-0.145	-1.659
H10	-0.886	-0.145	-1.659

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1341	1.4286	1.4286	2.8987	2.8990	2.0899	2.0900	2.0899	2.0900
C2	2.1341		1.5460	1.5460	1.0840	1.0840	2.2439	2.2438	2.2439	2.2438
C3	1.4286	1.5460		2.0691	2.2371	2.2372	1.0866	1.0866	2.8369	2.8367
C4	1.4286	1.5460	2.0691		2.2371	2.2372	2.8369	2.8367	1.0866	1.0866
H5	2.8987	1.0840	2.2371	2.2371		1.7693	2.4850	3.0512	2.4850	3.0512
H6	2.8990	1.0840	2.2372	2.2372	1.7693		3.0512	2.4850	3.0512	2.4850
H7	2.0899	2.2439	1.0866	2.8369	2.4850	3.0512		1.7718	3.3190	3.7621
H8	2.0900	2.2438	1.0866	2.8367	3.0512	2.4850	1.7718		3.7621	3.3184
H9	2.0899	2.2439	2.8369	1.0866	2.4850	3.0512	3.3190	3.7621		1.7718
H10	2.0900	2.2438	2.8367	1.0866	3.0512	2.4850	3.7621	3.3184	1.7718

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.600	O1	C3	H7	111.658
O1	C3	H8	111.666	O1	C4	C2	91.600
O1	C4	H9	111.658	O1	C4	H10	111.666
C2	C3	H7	115.832	C2	C3	H8	115.825
C2	C4	H9	115.832	C2	C4	H10	115.825
C3	O1	C4	92.796	C3	C2	C4	84.004
C3	C2	H5	115.431	C3	C2	H6	115.437
C4	C2	H5	115.431	C4	C2	H6	115.437
H5	C2	H6	109.391	H7	C3	H8	109.231
H9	C4	H10	109.231

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)

Number	Element	Mulliken
1	O	-0.403
2	C	-0.322
3	C	-0.092
4	C	-0.092
5	H	0.174
6	H	0.174
7	H	0.140
8	H	0.140
9	H	0.140
10	H	0.140

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

	x	y	z	Total
	-0.001	2.250	0.000	2.250
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.112	0.001	0.000
y	0.001	-28.198	0.000
z	0.000	0.000	-22.641

Traceless
	x	y	z
x	1.307	0.001	0.000
y	0.001	-4.822	0.000
z	0.000	0.000	3.514

Polar
3z²-r²	7.029
x²-y²	4.086
xy	0.001
xz	0.000
yz	0.000

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

	x	y	z
x	4.725	-0.000	0.000
y	-0.000	4.677	0.000
z	0.000	0.000	5.602

<r²> (average value of r²) Å²

<r²>	57.160
(<r²>)^1/2	7.560

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: HF/CEP-121G*

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/CEP-121G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)