CCCBDB calculation results Page

using model chemistry: M06-2X/6-31G

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	CS cis	¹A^'

State

Conformation

minimum conformation

conformer description

state description

yes

CS cis

¹A^'

Conformer 1 (CS trans)

Jump to S1C2

Vibrational Frequencies calculated at M06-2X/6-31G

Rotational Constants (cm^-1) from geometry optimized at M06-2X/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at M06-2X/6-31G

	hartrees
Energy at 0K	-208.964059
Energy at 298.15K
HF Energy	-208.964059
Nuclear repulsion energy	118.953975

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 M06-2X/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3740	3740	68.77
2	A'	3232	3232	10.03
3	A'	3213	3213	0.85
4	A'	3079	3079	8.80
5	A'	1781	1781	7.79
6	A'	1523	1523	16.94
7	A'	1460	1460	23.00
8	A'	1394	1394	1.73
9	A'	1355	1355	76.41
10	A'	1176	1176	16.22
11	A'	958	958	29.15
12	A'	883	883	92.76
13	A'	682	682	14.03
14	A'	325	325	2.41
15	A"	3142	3142	9.52
16	A"	1537	1537	18.87
17	A"	1117	1117	0.14
18	A"	903	903	13.70
19	A"	499	499	50.89
20	A"	400	400	149.33
21	A"	92i	92i	0.04

Unscaled Zero Point Vibrational Energy (zpe) 16152.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16152.8 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 M06-2X/6-31G

A	B	C
0.57655	0.21169	0.15942

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

Geometric Data calculated at M06-2X/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.441	0.481	0.000
C2	0.000	0.878	0.000
N3	1.025	0.108	0.000
O4	0.644	-1.284	0.000
H5	1.495	-1.756	0.000
H6	-1.545	-0.603	0.000
H7	-1.944	0.891	0.882
H8	-1.944	0.891	-0.882
H9	0.257	1.934	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4947	2.4941	2.7311	3.6909	1.0884	1.0946	1.0946	2.2343
C2	1.4947		1.2822	2.2559	3.0291	2.1404	2.1344	2.1344	1.0860
N3	2.4941	1.2822		1.4433	1.9227	2.6671	3.1944	3.1944	1.9805
O4	2.7311	2.2559	1.4433		0.9735	2.2927	3.4928	3.4928	3.2405
H5	3.6909	3.0291	1.9227	0.9735		3.2518	4.4280	4.4280	3.8920
H6	1.0884	2.1404	2.6671	2.2927	3.2518		1.7791	1.7791	3.1112
H7	1.0946	2.1344	3.1944	3.4928	4.4280	1.7791		1.7632	2.5898
H8	1.0946	2.1344	3.1944	3.4928	4.4280	1.7791	1.7632		2.5898
H9	2.2343	1.0860	1.9805	3.2405	3.8920	3.1112	2.5898	2.5898

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.664	C1	C2	H9	119.095
C2	C1	H6	110.938	C2	C1	H7	110.078
C2	C1	H8	110.078	C2	N3	O4	111.583
N3	C2	H9	113.240	N3	O4	H5	103.712
H6	C1	H7	109.180	H6	C1	H8	109.180
H7	C1	H8	107.307

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.504
2	C	0.019
3	N	-0.128
4	O	-0.553
5	H	0.409
6	H	0.217
7	H	0.176
8	H	0.176
9	H	0.187

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

	x	y	z	Total
	-0.660	0.401	0.000	0.772
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.897	-4.334	0.000
y	-4.334	-20.958	0.000
z	0.000	0.000	-25.147

Traceless
	x	y	z
x	0.155	-4.334	0.000
y	-4.334	3.064	0.000
z	0.000	0.000	-3.219

Polar
3z²-r²	-6.438
x²-y²	-1.939
xy	-4.334
xz	0.000
yz	0.000

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

	x	y	z
x	5.315	-1.302	0.000
y	-1.302	5.753	0.000
z	0.000	0.000	2.692

<r²> (average value of r²) Å²

<r²>	79.349
(<r²>)^1/2	8.908

	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 CH3CHNOH (Acetaldoxime)

using model chemistry: M06-2X/6-31G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)