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	-209.098359
Energy at 298.15K
HF Energy	-209.098359
Nuclear repulsion energy	120.461899

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'	3926	3926	115.14
2	A'	3193	3193	5.06
3	A'	3178	3178	3.89
4	A'	3057	3057	7.80
5	A'	1795	1795	9.89
6	A'	1486	1486	21.90
7	A'	1415	1415	24.64
8	A'	1395	1395	45.39
9	A'	1356	1356	28.93
10	A'	1157	1157	9.92
11	A'	996	996	133.15
12	A'	929	929	4.91
13	A'	688	688	12.02
14	A'	337	337	1.51
15	A"	3116	3116	7.64
16	A"	1493	1493	12.54
17	A"	1077	1077	0.73
18	A"	887	887	13.52
19	A"	519	519	59.36
20	A"	427	427	81.03
21	A"	80i	80i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16173.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16173.3 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 M06-2X/6-311G**

A	B	C
0.60099	0.21432	0.16274

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	-1.444	0.468	0.000
C2	0.000	0.861	0.000
N3	1.011	0.094	0.000
O4	0.657	-1.251	0.000
H5	1.509	-1.692	0.000
H6	-1.557	-0.612	0.000
H7	-1.940	0.884	0.880
H8	-1.940	0.884	-0.880
H9	0.261	1.916	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4963	2.4831	2.7150	3.6589	1.0864	1.0925	1.0925	2.2363
C2	1.4963		1.2687	2.2116	2.9654	2.1429	2.1307	2.1307	1.0868
N3	2.4831	1.2687		1.3904	1.8540	2.6625	3.1793	3.1793	1.9702
O4	2.7150	2.2116	1.3904		0.9591	2.3042	3.4758	3.4758	3.1913
H5	3.6589	2.9654	1.8540	0.9591		3.2502	4.3943	4.3943	3.8175
H6	1.0864	2.1429	2.6625	2.3042	3.2502		1.7779	1.7779	3.1133
H7	1.0925	2.1307	3.1793	3.4758	4.3943	1.7779		1.7598	2.5852
H8	1.0925	2.1307	3.1793	3.4758	4.3943	1.7779	1.7598		2.5852
H9	2.2363	1.0868	1.9702	3.1913	3.8175	3.1133	2.5852	2.5852

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.612	C1	C2	H9	119.086
C2	C1	H6	111.146	C2	C1	H7	109.799
C2	C1	H8	109.799	C2	N3	O4	112.464
N3	C2	H9	113.302	N3	O4	H5	102.657
H6	C1	H7	109.359	H6	C1	H8	109.359
H7	C1	H8	107.295

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.414
2	C	-0.005
3	N	-0.135
4	O	-0.357
5	H	0.282
6	H	0.175
7	H	0.155
8	H	0.155
9	H	0.145

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

	x	y	z	Total
	-0.621	0.217	0.000	0.658
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.937	-3.962	0.000
y	-3.962	-21.188	0.000
z	0.000	0.000	-25.189

Traceless
	x	y	z
x	0.251	-3.962	0.000
y	-3.962	2.875	0.000
z	0.000	0.000	-3.126

Polar
3z²-r²	-6.252
x²-y²	-1.750
xy	-3.962
xz	0.000
yz	0.000

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

	x	y	z
x	5.746	-1.219	0.000
y	-1.219	5.849	0.000
z	0.000	0.000	3.319

<r²> (average value of r²) Å²

<r²>	78.207
(<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)