CCCBDB calculation results Page

using model chemistry: B2PLYP/6-31+G**

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 B2PLYP/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B2PLYP/6-31+G**

	hartrees
Energy at 0K	-208.942510
Energy at 298.15K
HF Energy	-208.728675
Nuclear repulsion energy	119.391045

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 B2PLYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3853	3670	97.96
2	A'	3218	3065	8.79
3	A'	3204	3052	2.53
4	A'	3081	2934	13.85
5	A'	1730	1648	8.89
6	A'	1505	1433	14.45
7	A'	1429	1361	11.94
8	A'	1378	1312	15.26
9	A'	1345	1281	65.95
10	A'	1158	1103	9.49
11	A'	935	891	63.84
12	A'	905	862	77.14
13	A'	676	644	13.39
14	A'	315	300	1.64
15	A"	3140	2991	11.51
16	A"	1512	1440	11.08
17	A"	1076	1025	1.09
18	A"	869	828	14.82
19	A"	490	467	35.36
20	A"	379	361	108.66
21	A"	73i	69i	0.10

Unscaled Zero Point Vibrational Energy (zpe) 16062.1 cm^-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 15297.5 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 B2PLYP/6-31+G**

A	B	C
0.59157	0.21018	0.15967

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

Geometric Data calculated at B2PLYP/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.449	0.489	0.000
C2	0.000	0.866	0.000
N3	1.023	0.091	0.000
O4	0.652	-1.276	0.000
H5	1.510	-1.718	0.000
H6	-1.580	-0.590	0.000
H7	-1.942	0.911	0.880
H8	-1.942	0.911	-0.880
H9	0.273	1.917	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4970	2.5033	2.7436	3.6914	1.0870	1.0933	1.0933	2.2366
C2	1.4970		1.2829	2.2386	2.9927	2.1485	2.1322	2.1322	1.0862
N3	2.5033	1.2829		1.4165	1.8737	2.6906	3.1990	3.1990	1.9741
O4	2.7436	2.2386	1.4165		0.9656	2.3350	3.5047	3.5047	3.2155
H5	3.6914	2.9927	1.8737	0.9656		3.2899	4.4273	4.4273	3.8401
H6	1.0870	2.1485	2.6906	2.3350	3.2899		1.7771	1.7771	3.1174
H7	1.0933	2.1322	3.1990	3.5047	4.4273	1.7771		1.7600	2.5863
H8	1.0933	2.1322	3.1990	3.5047	4.4273	1.7771	1.7600		2.5863
H9	2.2366	1.0862	1.9741	3.2155	3.8401	3.1174	2.5863	2.5863

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.285	C1	C2	H9	119.107
C2	C1	H6	111.521	C2	C1	H7	109.819
C2	C1	H8	109.819	C2	N3	O4	111.960
N3	C2	H9	112.608	N3	O4	H5	102.069
H6	C1	H7	109.190	H6	C1	H8	109.190
H7	C1	H8	107.199

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.506
2	C	0.030
3	N	-0.215
4	O	-0.338
5	H	0.368
6	H	0.188
7	H	0.162
8	H	0.162
9	H	0.151

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

	x	y	z	Total
	-0.798	0.366	0.000	0.878
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.630	-4.089	0.000
y	-4.089	-21.671	0.000
z	0.000	0.000	-25.845

Traceless
	x	y	z
x	0.128	-4.089	0.000
y	-4.089	3.067	0.000
z	0.000	0.000	-3.195

Polar
3z²-r²	-6.389
x²-y²	-1.959
xy	-4.089
xz	0.000
yz	0.000

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

	x	y	z
x	6.291	-1.152	0.000
y	-1.152	6.410	0.000
z	0.000	0.000	3.999

<r²> (average value of r²) Å²

<r²>	79.715
(<r²>)^1/2	8.928

	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: B2PLYP/6-31+G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)