CCCBDB calculation results Page

using model chemistry: B3LYPultrafine/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 B3LYPultrafine/6-31G**

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYPultrafine/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B3LYPultrafine/6-31G**

	hartrees
Energy at 0K	-209.141594
Energy at 298.15K	-209.147490
HF Energy	-209.141594
Nuclear repulsion energy	119.488545

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 B3LYPultrafine/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3821	3671	66.06
2	A'	3180	3055	8.09
3	A'	3158	3034	9.48
4	A'	3045	2926	13.16
5	A'	1747	1679	7.15
6	A'	1492	1433	12.58
7	A'	1416	1360	14.37
8	A'	1381	1327	26.44
9	A'	1347	1294	54.08
10	A'	1148	1103	10.98
11	A'	939	902	137.34
12	A'	917	881	5.98
13	A'	677	651	12.61
14	A'	311	298	1.38
15	A"	3095	2974	15.03
16	A"	1501	1442	9.17
17	A"	1067	1026	0.16
18	A"	864	831	11.21
19	A"	501	482	34.59
20	A"	381	366	92.02
21	A"	19	18	0.12

Unscaled Zero Point Vibrational Energy (zpe) 16003.2 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 15375.9 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 B3LYPultrafine/6-31G**

A	B	C
0.59578	0.20970	0.15970

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

Geometric Data calculated at B3LYPultrafine/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.451	0.489	0.000
C2	0.000	0.862	0.000
N3	1.020	0.090	0.000
O4	0.658	-1.272	0.000
H5	1.522	-1.705	0.000
H6	-1.583	-0.593	0.000
H7	-1.950	0.910	0.881
H8	-1.950	0.910	-0.881
H9	0.266	1.919	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4987	2.5028	2.7480	3.6951	1.0892	1.0963	1.0963	2.2352
C2	1.4987		1.2789	2.2339	2.9845	2.1503	2.1400	2.1400	1.0896
N3	2.5028	1.2789		1.4097	1.8640	2.6910	3.2039	3.2039	1.9776
O4	2.7480	2.2339	1.4097		0.9663	2.3424	3.5131	3.5131	3.2152
H5	3.6951	2.9845	1.8640	0.9663		3.2989	4.4351	4.4351	3.8350
H6	1.0892	2.1503	2.6910	2.3424	3.2989		1.7802	1.7802	3.1192
H7	1.0963	2.1400	3.2039	3.5131	4.4351	1.7802		1.7613	2.5891
H8	1.0963	2.1400	3.2039	3.5131	4.4351	1.7802	1.7613		2.5891
H9	2.2352	1.0896	1.9776	3.2152	3.8350	3.1192	2.5891	2.5891

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.426	C1	C2	H9	118.590
C2	C1	H6	111.400	C2	C1	H7	110.138
C2	C1	H8	110.138	C2	N3	O4	112.283
N3	C2	H9	112.984	N3	O4	H5	101.722
H6	C1	H7	109.080	H6	C1	H8	109.080
H7	C1	H8	106.888

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.368
2	C	0.115
3	N	-0.167
4	O	-0.430
5	H	0.333
6	H	0.153
7	H	0.127
8	H	0.127
9	H	0.111

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

	x	y	z	Total
	-0.614	0.169	0.000	0.637
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.525	-3.812	0.000
y	-3.812	-20.912	0.000
z	0.000	0.000	-24.767

Traceless
	x	y	z
x	0.314	-3.812	0.000
y	-3.812	2.734	0.000
z	0.000	0.000	-3.049

Polar
3z²-r²	-6.097
x²-y²	-1.613
xy	-3.812
xz	0.000
yz	0.000

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

	x	y	z
x	5.611	-1.287	0.000
y	-1.287	5.857	0.000
z	0.000	0.000	3.003

<r²> (average value of r²) Å²

<r²>	79.130
(<r²>)^1/2	8.896

	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: B3LYPultrafine/6-31G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)