CCCBDB calculation results Page

using model chemistry: wB97X-D/aug-cc-pVDZ

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/aug-cc-pVDZ

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

Geometric Data calculated at wB97X-D/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at wB97X-D/aug-cc-pVDZ

	hartrees
Energy at 0K	-209.097537
Energy at 298.15K
HF Energy	-209.097537
Nuclear repulsion energy	119.968056

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3905	3738	101.07
2	A'	3199	3062	6.91
3	A'	3178	3042	5.12
4	A'	3061	2931	13.71
5	A'	1777	1701	9.50
6	A'	1464	1401	20.63
7	A'	1401	1341	26.24
8	A'	1386	1327	37.15
9	A'	1343	1286	27.47
10	A'	1150	1101	8.85
11	A'	978	937	145.55
12	A'	929	889	2.14
13	A'	687	658	12.57
14	A'	318	304	1.51
15	A"	3127	2993	11.54
16	A"	1460	1398	9.88
17	A"	1059	1013	0.59
18	A"	862	825	15.32
19	A"	512	490	42.62
20	A"	409	392	77.02
21	A"	67i	64i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16069.2 cm^-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 15383.0 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/aug-cc-pVDZ

A	B	C
0.60257	0.21104	0.16101

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

Geometric Data calculated at wB97X-D/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.449	0.485	0.000
C2	0.000	0.858	0.000
N3	1.014	0.085	0.000
O4	0.660	-1.262	0.000
H5	1.512	-1.705	0.000
H6	-1.588	-0.599	0.000
H7	-1.940	0.914	0.885
H8	-1.940	0.914	-0.885
H9	0.272	1.916	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4961	2.4954	2.7378	3.6825	1.0930	1.0992	1.0992	2.2384
C2	1.4961		1.2754	2.2201	2.9758	2.1555	2.1330	2.1330	1.0927
N3	2.4954	1.2754		1.3929	1.8579	2.6910	3.1935	3.1935	1.9761
O4	2.7378	2.2201	1.3929		0.9607	2.3432	3.5035	3.5035	3.2018
H5	3.6825	2.9758	1.8579	0.9607		3.2913	4.4225	4.4225	3.8278
H6	1.0930	2.1555	2.6910	2.3432	3.2913		1.7880	1.7880	3.1287
H7	1.0992	2.1330	3.1935	3.5035	4.4225	1.7880		1.7693	2.5846
H8	1.0992	2.1330	3.1935	3.5035	4.4225	1.7880	1.7693		2.5846
H9	2.2384	1.0927	1.9761	3.2018	3.8278	3.1287	2.5846	2.5846

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.241	C1	C2	H9	118.857
C2	C1	H6	111.774	C2	C1	H7	109.595
C2	C1	H8	109.595	C2	N3	O4	112.546
N3	C2	H9	112.902	N3	O4	H5	102.706
H6	C1	H7	109.293	H6	C1	H8	109.293
H7	C1	H8	107.180

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.401
2	C	0.571
3	N	-0.072
4	O	-0.439
5	H	0.133
6	H	-0.143
7	H	-0.067
8	H	-0.067
9	H	-0.317

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

	x	y	z	Total
	-0.879	0.268	0.000	0.919
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.336	-3.889	0.000
y	-3.889	-21.306	0.000
z	0.000	0.000	-25.421

Traceless
	x	y	z
x	0.027	-3.889	0.000
y	-3.889	3.073	0.000
z	0.000	0.000	-3.100

Polar
3z²-r²	-6.200
x²-y²	-2.031
xy	-3.889
xz	0.000
yz	0.000

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

	x	y	z
x	6.811	-1.106	0.000
y	-1.106	6.792	0.000
z	0.000	0.000	4.504

<r²> (average value of r²) Å²

<r²>	79.064
(<r²>)^1/2	8.892

	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/aug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)