CCCBDB calculation results Page

using model chemistry: M06-2X/3-21G

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/3-21G

Rotational Constants (cm^-1) from geometry optimized at M06-2X/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at M06-2X/3-21G

	hartrees
Energy at 0K	-207.872095
Energy at 298.15K
HF Energy	-207.872095
Nuclear repulsion energy	118.541187

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3557	3410	42.11
2	A'	3198	3065	8.24
3	A'	3177	3046	1.75
4	A'	3048	2922	4.69
5	A'	1738	1666	4.94
6	A'	1533	1470	15.17
7	A'	1447	1388	28.52
8	A'	1386	1329	0.32
9	A'	1344	1288	72.55
10	A'	1157	1109	18.16
11	A'	956	917	94.11
12	A'	919	881	0.29
13	A'	669	641	13.08
14	A'	320	307	2.88
15	A"	3101	2973	4.98
16	A"	1560	1496	17.36
17	A"	1122	1076	0.14
18	A"	916	878	15.01
19	A"	492	472	40.92
20	A"	395	379	126.89
21	A"	67i	64i	0.27

Unscaled Zero Point Vibrational Energy (zpe) 15984.1 cm^-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 15323.9 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/3-21G

A	B	C
0.55697	0.21498	0.15975

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

Geometric Data calculated at M06-2X/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.439	0.456	0.000
C2	0.000	0.887	0.000
N3	1.035	0.132	0.000
O4	0.631	-1.284	0.000
H5	1.514	-1.735	0.000
H6	-1.494	-0.631	0.000
H7	-1.949	0.851	0.885
H8	-1.949	0.851	-0.885
H9	0.225	1.950	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5027	2.4955	2.7042	3.6771	1.0886	1.0953	1.0953	2.2366
C2	1.5027		1.2813	2.2610	3.0277	2.1302	2.1410	2.1410	1.0863
N3	2.4955	1.2813		1.4725	1.9272	2.6414	3.1946	3.1946	1.9904
O4	2.7042	2.2610	1.4725		0.9915	2.2225	3.4639	3.4639	3.2594
H5	3.6771	3.0277	1.9272	0.9915		3.2036	4.4118	4.4118	3.9038
H6	1.0886	2.1302	2.6414	2.2225	3.2036		1.7859	1.7859	3.1012
H7	1.0953	2.1410	3.1946	3.4639	4.4118	1.7859		1.7703	2.5917
H8	1.0953	2.1410	3.1946	3.4639	4.4118	1.7859	1.7703		2.5917
H9	2.2366	1.0863	1.9904	3.2594	3.9038	3.1012	2.5917	2.5917

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.192	C1	C2	H9	118.632
C2	C1	H6	109.545	C2	C1	H7	110.006
C2	C1	H8	110.006	C2	N3	O4	110.191
N3	C2	H9	114.176	N3	O4	H5	101.111
H6	C1	H7	109.718	H6	C1	H8	109.718
H7	C1	H8	107.825

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.652
2	C	0.058
3	N	-0.242
4	O	-0.476
5	H	0.383
6	H	0.256
7	H	0.220
8	H	0.220
9	H	0.232

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

	x	y	z	Total
	-0.513	0.301	0.000	0.595
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.659	-4.085	0.000
y	-4.085	-20.781	0.000
z	0.000	0.000	-24.990

Traceless
	x	y	z
x	0.226	-4.085	0.000
y	-4.085	3.043	0.000
z	0.000	0.000	-3.270

Polar
3z²-r²	-6.540
x²-y²	-1.878
xy	-4.085
xz	0.000
yz	0.000

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

	x	y	z
x	5.059	-1.322	0.000
y	-1.322	5.510	0.000
z	0.000	0.000	2.402

<r²> (average value of r²) Å²

<r²>	79.039
(<r²>)^1/2	8.890

	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/3-21G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)