CCCBDB calculation results Page

using model chemistry: M06-2X/6-311G*

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/6-311G*

Rotational Constants (cm^-1) from geometry optimized at M06-2X/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at M06-2X/6-311G*

	hartrees
Energy at 0K	-209.087877
Energy at 298.15K
HF Energy	-209.087877
Nuclear repulsion energy	120.471923

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3891	3891	78.68
2	A'	3203	3203	8.38
3	A'	3189	3189	3.33
4	A'	3065	3065	9.38
5	A'	1802	1802	9.84
6	A'	1505	1505	26.64
7	A'	1433	1433	43.86
8	A'	1418	1418	31.94
9	A'	1366	1366	26.93
10	A'	1162	1162	9.45
11	A'	997	997	132.85
12	A'	932	932	4.25
13	A'	688	688	12.65
14	A'	334	334	1.63
15	A"	3122	3122	9.84
16	A"	1509	1509	13.47
17	A"	1082	1082	0.60
18	A"	889	889	14.27
19	A"	521	521	66.38
20	A"	423	423	94.33
21	A"	97i	97i	0.03

Unscaled Zero Point Vibrational Energy (zpe) 16216.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16216.8 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/6-311G*

A	B	C
0.60045	0.21456	0.16283

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

Geometric Data calculated at M06-2X/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.443	0.467	0.000
C2	0.000	0.861	0.000
N3	1.011	0.095	0.000
O4	0.657	-1.249	0.000
H5	1.504	-1.702	0.000
H6	-1.558	-0.614	0.000
H7	-1.943	0.881	0.879
H8	-1.943	0.881	-0.879
H9	0.260	1.916	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4961	2.4827	2.7126	3.6594	1.0865	1.0927	1.0927	2.2367
C2	1.4961		1.2683	2.2097	2.9711	2.1445	2.1328	2.1328	1.0871
N3	2.4827	1.2683		1.3900	1.8631	2.6648	3.1809	3.1809	1.9696
O4	2.7126	2.2097	1.3900		0.9602	2.3044	3.4744	3.4744	3.1899
H5	3.6594	2.9711	1.8631	0.9602		3.2495	4.3960	4.3960	3.8254
H6	1.0865	2.1445	2.6648	2.3044	3.2495		1.7761	1.7761	3.1151
H7	1.0927	2.1328	3.1809	3.4744	4.3960	1.7761		1.7586	2.5885
H8	1.0927	2.1328	3.1809	3.4744	4.3960	1.7761	1.7586		2.5885
H9	2.2367	1.0871	1.9696	3.1899	3.8254	3.1151	2.5885	2.5885

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.626	C1	C2	H9	119.114
C2	C1	H6	111.286	C2	C1	H7	109.968
C2	C1	H8	109.968	C2	N3	O4	112.373
N3	C2	H9	113.260	N3	O4	H5	103.365
H6	C1	H7	109.177	H6	C1	H8	109.177
H7	C1	H8	107.168

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.744
2	C	-0.037
3	N	-0.112
4	O	-0.522
5	H	0.423
6	H	0.274
7	H	0.244
8	H	0.244
9	H	0.230

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

	x	y	z	Total
	-0.521	0.182	0.000	0.552
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.896	-4.125	0.000
y	-4.125	-21.114	0.000
z	0.000	0.000	-25.304

Traceless
	x	y	z
x	0.314	-4.125	0.000
y	-4.125	2.986	0.000
z	0.000	0.000	-3.299

Polar
3z²-r²	-6.598
x²-y²	-1.781
xy	-4.125
xz	0.000
yz	0.000

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

	x	y	z
x	5.662	-1.224	0.000
y	-1.224	5.785	0.000
z	0.000	0.000	3.218

<r²> (average value of r²) Å²

<r²>	78.192
(<r²>)^1/2	8.843

	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/6-311G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)