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 B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-193.105030
Energy at 298.15K	-193.112263
HF Energy	-193.105030
Nuclear repulsion energy	127.895992

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 B3LYPultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3094	2964	27.74
2	A₁	3038	2911	2.32
3	A₁	1577	1511	0.03
4	A₁	1522	1458	1.40
5	A₁	1399	1340	5.74
6	A₁	1056	1011	6.63
7	A₁	935	896	26.85
8	A₁	816	782	3.73
9	A₂	3070	2941	0.00
10	A₂	1246	1194	0.00
11	A₂	1172	1123	0.00
12	A₂	849	813	0.00
13	B₁	3146	3014	38.53
14	B₁	3069	2941	96.80
15	B₁	1207	1156	1.24
16	B₁	1158	1109	1.58
17	B₁	775	742	0.18
18	B₁	71	68	2.58
19	B₂	3027	2900	164.46
20	B₂	1547	1482	6.10
21	B₂	1323	1267	0.59
22	B₂	1276	1222	7.13
23	B₂	1049	1005	103.63
24	B₂	952	912	5.25

Unscaled Zero Point Vibrational Energy (zpe) 19186.9 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 18381.1 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 B3LYPultrafine/6-31G*

A	B	C
0.40243	0.39128	0.22373

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.073
C2	0.000	0.000	-1.078
C3	0.000	1.037	0.065
C4	0.000	-1.037	0.065
H5	0.891	0.000	-1.711
H6	-0.891	0.000	-1.711
H7	0.893	1.672	0.133
H8	-0.893	1.672	0.133
H9	-0.893	-1.672	0.133
H10	0.893	-1.672	0.133

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1504	1.4459	1.4459	2.9225	2.9225	2.1160	2.1160	2.1160	2.1160
C2	2.1504		1.5429	1.5429	1.0929	1.0929	2.2493	2.2493	2.2493	2.2493
C3	1.4459	1.5429		2.0737	2.2409	2.2409	1.0980	1.0980	2.8534	2.8534
C4	1.4459	1.5429	2.0737		2.2409	2.2409	2.8534	2.8534	1.0980	1.0980
H5	2.9225	1.0929	2.2409	2.2409		1.7816	2.4891	3.0621	3.0621	2.4891
H6	2.9225	1.0929	2.2409	2.2409	1.7816		3.0621	2.4891	2.4891	3.0621
H7	2.1160	2.2493	1.0980	2.8534	2.4891	3.0621		1.7855	3.7916	3.3449
H8	2.1160	2.2493	1.0980	2.8534	3.0621	2.4891	1.7855		3.3449	3.7916
H9	2.1160	2.2493	2.8534	1.0980	3.0621	2.4891	3.7916	3.3449		1.7855
H10	2.1160	2.2493	2.8534	1.0980	2.4891	3.0621	3.3449	3.7916	1.7855

picture of Oxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.963	O1	C3	H7	111.842
O1	C3	H8	111.842	O1	C4	C2	91.963
O1	C4	H9	111.842	O1	C4	H10	111.842
C2	C3	H7	115.770	C2	C3	H8	115.770
C2	C4	H9	115.770	C2	C4	H10	115.770
C3	O1	C4	91.629	C3	C2	C4	84.444
C3	C2	H5	115.405	C3	C2	H6	115.405
C4	C2	H5	115.405	C4	C2	H6	115.405
H5	C2	H6	109.194	H7	C3	H8	108.793
H9	C4	H10	108.793

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.495
2	C	-0.357
3	C	0.000
4	C	0.000
5	H	0.153
6	H	0.153
7	H	0.136
8	H	0.136
9	H	0.136
10	H	0.136

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	-1.977	1.977
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.062	0.000	0.000
y	0.000	-22.796	0.000
z	0.000	0.000	-27.458

Traceless
	x	y	z
x	1.065	0.000	0.000
y	0.000	2.964	0.000
z	0.000	0.000	-4.029

Polar
3z²-r²	-8.058
x²-y²	-1.266
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	4.644	0.000	0.000
y	0.000	5.588	0.000
z	0.000	0.000	4.449

<r²> (average value of r²) Å²

<r²>	66.484
(<r²>)^1/2	8.154

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-193.105030
Energy at 298.15K	-193.112264
HF Energy	-193.105030
Nuclear repulsion energy	127.896918

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 B3LYPultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3013	38.61
2	A'	3094	2964	27.76
3	A'	3069	2941	96.75
4	A'	3038	2911	2.32
5	A'	1577	1511	0.03
6	A'	1522	1458	1.40
7	A'	1399	1340	5.74
8	A'	1207	1156	1.24
9	A'	1158	1109	1.58
10	A'	1056	1011	6.63
11	A'	935	896	26.84
12	A'	816	782	3.73
13	A'	775	742	0.18
14	A'	71	68	2.58
15	A"	3070	2941	0.00
16	A"	3027	2900	164.47
17	A"	1547	1482	6.10
18	A"	1323	1267	0.59
19	A"	1276	1223	7.13
20	A"	1246	1194	0.00
21	A"	1172	1123	0.00
22	A"	1049	1005	103.65
23	A"	952	912	5.24
24	A"	849	813	0.00

Unscaled Zero Point Vibrational Energy (zpe) 19187.0 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 18381.1 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 B3LYPultrafine/6-31G*

A	B	C
0.40242	0.39130	0.22373

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.000	-1.073	0.000
C2	0.000	1.078	0.000
C3	0.000	-0.065	1.037
C4	0.000	-0.065	-1.037
H5	0.891	1.711	0.000
H6	-0.891	1.711	0.000
H7	0.893	-0.133	1.672
H8	-0.892	-0.132	1.673
H9	0.893	-0.133	-1.672
H10	-0.892	-0.132	-1.673

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1503	1.4459	1.4459	2.9229	2.9222	2.1161	2.1161	2.1161	2.1161
C2	2.1503		1.5429	1.5429	1.0929	1.0929	2.2492	2.2493	2.2492	2.2493
C3	1.4459	1.5429		2.0737	2.2411	2.2409	1.0980	1.0980	2.8532	2.8537
C4	1.4459	1.5429	2.0737		2.2411	2.2409	2.8532	2.8537	1.0980	1.0980
H5	2.9229	1.0929	2.2411	2.2411		1.7814	2.4892	3.0621	2.4892	3.0621
H6	2.9222	1.0929	2.2409	2.2409	1.7814		3.0621	2.4890	3.0621	2.4890
H7	2.1161	2.2492	1.0980	2.8532	2.4892	3.0621		1.7855	3.3444	3.7917
H8	2.1161	2.2493	1.0980	2.8537	3.0621	2.4890	1.7855		3.7917	3.3456
H9	2.1161	2.2492	2.8532	1.0980	2.4892	3.0621	3.3444	3.7917		1.7855
H10	2.1161	2.2493	2.8537	1.0980	3.0621	2.4890	3.7917	3.3456	1.7855

picture of Oxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.960	O1	C3	H7	111.851
O1	C3	H8	111.850	O1	C4	C2	91.960
O1	C4	H9	111.851	O1	C4	H10	111.850
C2	C3	H7	115.760	C2	C3	H8	115.769
C2	C4	H9	115.760	C2	C4	H10	115.769
C3	O1	C4	91.635	C3	C2	C4	84.446
C3	C2	H5	115.417	C3	C2	H6	115.402
C4	C2	H5	115.417	C4	C2	H6	115.402
H5	C2	H6	109.180	H7	C3	H8	108.793
H9	C4	H10	108.793

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.495
2	C	-0.357
3	C	0.000
4	C	0.000
5	H	0.153
6	H	0.153
7	H	0.136
8	H	0.136
9	H	0.136
10	H	0.136

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

	x	y	z	Total
	0.001	1.977	0.000	1.977
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.063	-0.001	0.000
y	-0.001	-27.458	0.000
z	0.000	0.000	-22.796

Traceless
	x	y	z
x	1.064	-0.001	0.000
y	-0.001	-4.029	0.000
z	0.000	0.000	2.964

Polar
3z²-r²	5.929
x²-y²	3.395
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	4.644	0.000	0.000
y	0.000	4.449	0.000
z	0.000	0.000	5.588

<r²> (average value of r²) Å²

<r²>	66.484
(<r²>)^1/2	8.154

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: B3LYPultrafine/6-31G*

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: B3LYPultrafine/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)