CCCBDB calculation results Page

using model chemistry: wB97X-D/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 wB97X-D/6-31G**

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at wB97X-D/6-31G**

	hartrees
Energy at 0K	-209.071451
Energy at 298.15K
HF Energy	-209.071451
Nuclear repulsion energy	120.116395

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 wB97X-D/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3918	3918	84.07
2	A'	3212	3212	7.02
3	A'	3191	3191	9.46
4	A'	3077	3077	13.05
5	A'	1788	1788	7.15
6	A'	1499	1499	15.66
7	A'	1430	1430	20.90
8	A'	1398	1398	40.82
9	A'	1361	1361	43.62
10	A'	1159	1159	10.33
11	A'	994	994	141.64
12	A'	933	933	2.73
13	A'	689	689	12.98
14	A'	311	311	1.48
15	A"	3142	3142	13.67
16	A"	1501	1501	11.09
17	A"	1076	1076	0.13
18	A"	867	867	12.80
19	A"	509	509	34.14
20	A"	387	387	101.24
21	A"	64i	64i	0.13

Unscaled Zero Point Vibrational Energy (zpe) 16188.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16188.3 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 wB97X-D/6-31G**

A	B	C
0.60221	0.21197	0.16148

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

Geometric Data calculated at wB97X-D/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.447	0.481	0.000
C2	0.000	0.859	0.000
N3	1.015	0.087	0.000
O4	0.658	-1.259	0.000
H5	1.514	-1.696	0.000
H6	-1.575	-0.601	0.000
H7	-1.943	0.901	0.881
H8	-1.943	0.901	-0.881
H9	0.264	1.915	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4962	2.4932	2.7310	3.6753	1.0889	1.0948	1.0948	2.2332
C2	1.4962		1.2750	2.2181	2.9702	2.1479	2.1338	2.1338	1.0881
N3	2.4932	1.2750		1.3925	1.8518	2.6796	3.1915	3.1915	1.9757
O4	2.7310	2.2181	1.3925		0.9613	2.3281	3.4937	3.4937	3.1980
H5	3.6753	2.9702	1.8518	0.9613		3.2777	4.4126	4.4126	3.8210
H6	1.0889	2.1479	2.6796	2.3281	3.2777		1.7795	1.7795	3.1164
H7	1.0948	2.1338	3.1915	3.4937	4.4126	1.7795		1.7621	2.5839
H8	1.0948	2.1338	3.1915	3.4937	4.4126	1.7795	1.7621		2.5839
H9	2.2332	1.0881	1.9757	3.1980	3.8210	3.1164	2.5839	2.5839

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.061	C1	C2	H9	118.721
C2	C1	H6	111.404	C2	C1	H7	109.921
C2	C1	H8	109.921	C2	N3	O4	112.436
N3	C2	H9	113.218	N3	O4	H5	102.204
H6	C1	H7	109.158	H6	C1	H8	109.158
H7	C1	H8	107.180

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.430
2	C	0.082
3	N	-0.160
4	O	-0.449
5	H	0.350
6	H	0.174
7	H	0.147
8	H	0.147
9	H	0.139

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

	x	y	z	Total
	-0.611	0.149	0.000	0.629
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.415	-3.907	0.000
y	-3.907	-20.672	0.000
z	0.000	0.000	-24.723

Traceless
	x	y	z
x	0.282	-3.907	0.000
y	-3.907	2.897	0.000
z	0.000	0.000	-3.179

Polar
3z²-r²	-6.359
x²-y²	-1.743
xy	-3.907
xz	0.000
yz	0.000

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

	x	y	z
x	5.512	-1.248	0.000
y	-1.248	5.761	0.000
z	0.000	0.000	3.017

<r²> (average value of r²) Å²

<r²>	78.378
(<r²>)^1/2	8.853

	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: wB97X-D/6-31G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)