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 B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-193.183324
Energy at 298.15K	-193.190505
HF Energy	-193.183324
Nuclear repulsion energy	128.077451

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 B3LYP/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3076	2976	28.65
2	A₁	3024	2926	0.18
3	A₁	1542	1492	0.03
4	A₁	1496	1447	3.38
5	A₁	1371	1326	1.48
6	A₁	1040	1006	6.50
7	A₁	918	888	32.86
8	A₁	810	783	6.47
9	A₂	3057	2957	0.00
10	A₂	1235	1195	0.00
11	A₂	1159	1122	0.00
12	A₂	837	810	0.00
13	B₁	3125	3024	33.67
14	B₁	3054	2955	66.55
15	B₁	1198	1159	0.15
16	B₁	1147	1110	2.18
17	B₁	768	743	0.24
18	B₁	43	42	3.96
19	B₂	3016	2918	155.69
20	B₂	1515	1465	0.78
21	B₂	1312	1270	0.10
22	B₂	1261	1220	8.16
23	B₂	1022	989	97.60
24	B₂	938	907	5.91

Unscaled Zero Point Vibrational Energy (zpe) 18981.1 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 18364.3 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 B3LYP/aug-cc-pVTZ

A	B	C
0.40228	0.39350	0.22421

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.071
C2	0.000	0.000	-1.074
C3	0.000	1.039	0.062
C4	0.000	-1.039	0.062
H5	0.887	0.000	-1.703
H6	-0.887	0.000	-1.703
H7	0.890	1.668	0.134
H8	-0.890	1.668	0.134
H9	-0.890	-1.668	0.134
H10	0.890	-1.668	0.134

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1450	1.4485	1.4485	2.9124	2.9124	2.1098	2.1098	2.1098	2.1098
C2	2.1450		1.5395	1.5395	1.0871	1.0871	2.2432	2.2432	2.2432	2.2432
C3	1.4485	1.5395		2.0783	2.2319	2.2319	1.0920	1.0920	2.8502	2.8502
C4	1.4485	1.5395	2.0783		2.2319	2.2319	2.8502	2.8502	1.0920	1.0920
H5	2.9124	1.0871	2.2319	2.2319		1.7732	2.4809	3.0516	3.0516	2.4809
H6	2.9124	1.0871	2.2319	2.2319	1.7732		3.0516	2.4809	2.4809	3.0516
H7	2.1098	2.2432	1.0920	2.8502	2.4809	3.0516		1.7805	3.7805	3.3350
H8	2.1098	2.2432	1.0920	2.8502	3.0516	2.4809	1.7805		3.3350	3.7805
H9	2.1098	2.2432	2.8502	1.0920	3.0516	2.4809	3.7805	3.3350		1.7805
H10	2.1098	2.2432	2.8502	1.0920	2.4809	3.0516	3.3350	3.7805	1.7805

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.706	O1	C3	H7	111.523
O1	C3	H8	111.523	O1	C4	C2	91.706
O1	C4	H9	111.523	O1	C4	H10	111.523
C2	C3	H7	115.914	C2	C3	H8	115.914
C2	C4	H9	115.914	C2	C4	H10	115.914
C3	O1	C4	91.681	C3	C2	C4	84.907
C3	C2	H5	115.275	C3	C2	H6	115.275
C4	C2	H5	115.275	C4	C2	H6	115.275
H5	C2	H6	109.284	H7	C3	H8	109.218
H9	C4	H10	109.218

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.613
2	C	-0.388
3	C	-0.136
4	C	-0.136
5	H	0.200
6	H	0.200
7	H	0.218
8	H	0.218
9	H	0.218
10	H	0.218

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	-1.989	1.989
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.412	0.000	0.000
y	0.000	-23.298	0.000
z	0.000	0.000	-28.338

Traceless
	x	y	z
x	1.406	0.000	0.000
y	0.000	3.077	0.000
z	0.000	0.000	-4.483

Polar
3z²-r²	-8.966
x²-y²	-1.114
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	5.429	0.000	0.000
y	0.000	6.709	0.000
z	0.000	0.000	5.921

<r²> (average value of r²) Å²

<r²>	66.672
(<r²>)^1/2	8.165

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-193.183324
Energy at 298.15K	-193.190505
HF Energy	-193.183324
Nuclear repulsion energy	128.082490

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 B3LYP/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	3023	33.86
2	A'	3076	2976	28.69
3	A'	3054	2955	66.41
4	A'	3024	2926	0.18
5	A'	1542	1492	0.03
6	A'	1496	1448	3.38
7	A'	1371	1326	1.48
8	A'	1198	1159	0.15
9	A'	1147	1110	2.18
10	A'	1040	1006	6.47
11	A'	918	888	32.89
12	A'	810	783	6.46
13	A'	768	743	0.25
14	A'	43	41	3.96
15	A"	3056	2957	0.00
16	A"	3016	2918	155.72
17	A"	1515	1465	0.78
18	A"	1312	1270	0.09
19	A"	1261	1220	8.14
20	A"	1235	1195	0.00
21	A"	1159	1122	0.00
22	A"	1022	989	97.58
23	A"	938	908	5.96
24	A"	837	810	0.00

Unscaled Zero Point Vibrational Energy (zpe) 18981.6 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 18364.7 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 B3LYP/aug-cc-pVTZ

A	B	C
0.40230	0.39355	0.22423

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.000	-1.071	0.000
C2	0.000	1.074	0.000
C3	0.000	-0.062	1.039
C4	0.000	-0.062	-1.039
H5	0.887	1.703	0.000
H6	-0.886	1.703	0.000
H7	0.890	-0.134	1.667
H8	-0.890	-0.134	1.668
H9	0.890	-0.134	-1.667
H10	-0.890	-0.134	-1.668

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1448	1.4485	1.4485	2.9125	2.9123	2.1099	2.1099	2.1099	2.1099
C2	2.1448		1.5393	1.5393	1.0872	1.0872	2.2430	2.2430	2.2430	2.2430
C3	1.4485	1.5393		2.0782	2.2319	2.2318	1.0920	1.0920	2.8501	2.8503
C4	1.4485	1.5393	2.0782		2.2319	2.2318	2.8501	2.8503	1.0920	1.0920
H5	2.9125	1.0872	2.2319	2.2319		1.7729	2.4809	3.0514	2.4809	3.0514
H6	2.9123	1.0872	2.2318	2.2318	1.7729		3.0515	2.4809	3.0515	2.4809
H7	2.1099	2.2430	1.0920	2.8501	2.4809	3.0515		1.7804	3.3348	3.7805
H8	2.1099	2.2430	1.0920	2.8503	3.0514	2.4809	1.7804		3.7805	3.3353
H9	2.1099	2.2430	2.8501	1.0920	2.4809	3.0515	3.3348	3.7805		1.7804
H10	2.1099	2.2430	2.8503	1.0920	3.0514	2.4809	3.7805	3.3353	1.7804

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.703	O1	C3	H7	111.530
O1	C3	H8	111.531	O1	C4	C2	91.703
O1	C4	H9	111.530	O1	C4	H10	111.531
C2	C3	H7	115.910	C2	C3	H8	115.912
C2	C4	H9	115.910	C2	C4	H10	115.912
C3	O1	C4	91.679	C3	C2	C4	84.916
C3	C2	H5	115.286	C3	C2	H6	115.284
C4	C2	H5	115.286	C4	C2	H6	115.284
H5	C2	H6	109.250	H7	C3	H8	109.213
H9	C4	H10	109.213

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.613
2	C	-0.388
3	C	-0.136
4	C	-0.136
5	H	0.200
6	H	0.200
7	H	0.218
8	H	0.218
9	H	0.218
10	H	0.218

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

	x	y	z	Total
	0.000	1.989	0.000	1.989
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.413	-0.001	0.000
y	-0.001	-28.338	0.000
z	0.000	0.000	-23.298

Traceless
	x	y	z
x	1.404	-0.001	0.000
y	-0.001	-4.482	0.000
z	0.000	0.000	3.078

Polar
3z²-r²	6.156
x²-y²	3.924
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	5.428	0.000	0.000
y	0.000	5.921	0.000
z	0.000	0.000	6.708

<r²> (average value of r²) Å²

<r²>	66.668
(<r²>)^1/2	8.165

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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All results from a given calculation for C3H6O (Oxetane)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)