CCCBDB calculation results Page

using model chemistry: wB97X-D/CEP-121G

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/CEP-121G

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/CEP-121G
See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/CEP-121G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at wB97X-D/CEP-121G

	hartrees
Energy at 0K	-40.075627
Energy at 298.15K
HF Energy	-40.075627
Nuclear repulsion energy	66.647471

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3764	3764	41.42
2	A'	3189	3189	11.53
3	A'	3167	3167	10.09
4	A'	3037	3037	16.63
5	A'	1711	1711	9.32
6	A'	1517	1517	19.17
7	A'	1456	1456	24.61
8	A'	1369	1369	0.69
9	A'	1323	1323	78.96
10	A'	1164	1164	13.80
11	A'	947	947	70.84
12	A'	903	903	73.95
13	A'	672	672	14.19
14	A'	322	322	2.22
15	A"	3126	3126	18.31
16	A"	1520	1520	19.03
17	A"	1093	1093	0.67
18	A"	876	876	16.31
19	A"	493	493	51.34
20	A"	393	393	140.55
21	A"	84i	84i	0.06

Unscaled Zero Point Vibrational Energy (zpe) 15978.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15978.2 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/CEP-121G

A	B	C
0.57243	0.20583	0.15580

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

Geometric Data calculated at wB97X-D/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.460	0.497	0.000
C2	0.000	0.883	0.000
N3	1.035	0.099	0.000
O4	0.654	-1.299	0.000
H5	1.506	-1.770	0.000
H6	-1.583	-0.586	0.000
H7	-1.956	0.917	0.884
H8	-1.956	0.917	-0.884
H9	0.270	1.939	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5100	2.5267	2.7738	3.7327	1.0905	1.0971	1.0971	2.2516
C2	1.5100		1.2988	2.2784	3.0505	2.1598	2.1466	2.1466	1.0893
N3	2.5267	1.2988		1.4497	1.9271	2.7063	3.2244	3.2244	1.9924
O4	2.7738	2.2784	1.4497		0.9733	2.3472	3.5357	3.5357	3.2606
H5	3.7327	3.0505	1.9271	0.9733		3.3073	4.4699	4.4699	3.9088
H6	1.0905	2.1598	2.7063	2.3472	3.3073		1.7833	1.7833	3.1317
H7	1.0971	2.1466	3.2244	3.5357	4.4699	1.7833		1.7681	2.6037
H8	1.0971	2.1466	3.2244	3.5357	4.4699	1.7833	1.7681		2.6037
H9	2.2516	1.0893	1.9924	3.2606	3.9088	3.1317	2.6037	2.6037

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.044	C1	C2	H9	119.161
C2	C1	H6	111.285	C2	C1	H7	109.830
C2	C1	H8	109.830	C2	N3	O4	111.873
N3	C2	H9	112.795	N3	O4	H5	103.630
H6	C1	H7	109.213	H6	C1	H8	109.213
H7	C1	H8	107.383

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.585
2	C	-0.163
3	N	0.099
4	O	-0.486
5	H	0.365
6	H	0.227
7	H	0.179
8	H	0.179
9	H	0.184

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

	x	y	z	Total
	-0.763	0.469	0.000	0.895
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.063	-4.469	0.000
y	-4.469	-20.936	0.000
z	0.000	0.000	-25.262

Traceless
	x	y	z
x	0.036	-4.469	0.000
y	-4.469	3.227	0.000
z	0.000	0.000	-3.263

Polar
3z²-r²	-6.526
x²-y²	-2.127
xy	-4.469
xz	0.000
yz	0.000

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

	x	y	z
x	5.815	-1.427	0.000
y	-1.427	6.359	0.000
z	0.000	0.000	3.367

<r²> (average value of r²) Å²

<r²>	68.128
(<r²>)^1/2	8.254

	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/CEP-121G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)