CCCBDB calculation results Page

using model chemistry: wB97X-D/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 wB97X-D/3-21G

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at wB97X-D/3-21G

	hartrees
Energy at 0K	-207.909761
Energy at 298.15K
HF Energy	-207.909761
Nuclear repulsion energy	118.533178

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3632	3632	37.84
2	A'	3226	3226	2.30
3	A'	3199	3199	9.57
4	A'	3092	3092	7.88
5	A'	1729	1729	3.79
6	A'	1539	1539	18.78
7	A'	1455	1455	31.51
8	A'	1397	1397	3.06
9	A'	1360	1360	74.06
10	A'	1160	1160	16.27
11	A'	943	943	84.10
12	A'	910	910	24.11
13	A'	673	673	13.47
14	A'	298	298	2.58
15	A"	3147	3147	8.94
16	A"	1562	1562	18.74
17	A"	1119	1119	0.00
18	A"	888	888	18.12
19	A"	495	495	26.11
20	A"	365	365	137.44
21	A"	81i	81i	0.57

Unscaled Zero Point Vibrational Energy (zpe) 16052.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16052.6 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/3-21G

A	B	C
0.56577	0.21218	0.15890

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

Geometric Data calculated at wB97X-D/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.443	0.473	0.000
C2	0.000	0.881	0.000
N3	1.032	0.121	0.000
O4	0.637	-1.291	0.000
H5	1.520	-1.729	0.000
H6	-1.524	-0.613	0.000
H7	-1.946	0.878	0.885
H8	-1.946	0.878	-0.885
H9	0.233	1.942	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4995	2.4994	2.7273	3.6919	1.0885	1.0958	1.0958	2.2287
C2	1.4995		1.2815	2.2635	3.0208	2.1337	2.1382	2.1382	1.0859
N3	2.4994	1.2815		1.4657	1.9135	2.6584	3.1977	3.1977	1.9880
O4	2.7273	2.2635	1.4657		0.9858	2.2649	3.4875	3.4875	3.2575
H5	3.6919	3.0208	1.9135	0.9858		3.2423	4.4270	4.4270	3.8898
H6	1.0885	2.1337	2.6584	2.2649	3.2423		1.7843	1.7843	3.1002
H7	1.0958	2.1382	3.1977	3.4875	4.4270	1.7843		1.7701	2.5820
H8	1.0958	2.1382	3.1977	3.4875	4.4270	1.7843	1.7701		2.5820
H9	2.2287	1.0859	1.9880	3.2575	3.8898	3.1002	2.5820	2.5820

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.815	C1	C2	H9	118.212
C2	C1	H6	110.049	C2	C1	H7	109.972
C2	C1	H8	109.972	C2	N3	O4	110.786
N3	C2	H9	113.973	N3	O4	H5	100.802
H6	C1	H7	109.540	H6	C1	H8	109.540
H7	C1	H8	107.731

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.696
2	C	0.056
3	N	-0.248
4	O	-0.470
5	H	0.386
6	H	0.267
7	H	0.232
8	H	0.232
9	H	0.242

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

	x	y	z	Total
	-0.506	0.265	0.000	0.572
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.360	-4.082	0.000
y	-4.082	-20.512	0.000
z	0.000	0.000	-24.775

Traceless
	x	y	z
x	0.284	-4.082	0.000
y	-4.082	3.055	0.000
z	0.000	0.000	-3.339

Polar
3z²-r²	-6.679
x²-y²	-1.847
xy	-4.082
xz	0.000
yz	0.000

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

	x	y	z
x	5.061	-1.332	0.000
y	-1.332	5.529	0.000
z	0.000	0.000	2.432

<r²> (average value of r²) Å²

<r²>	79.213
(<r²>)^1/2	8.900

	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/3-21G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)