CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS trans	¹A^'
1	2	no	CS cis	¹A^'

Conformer 1 (CS trans)

Jump to S1C2

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-207.945339
Energy at 298.15K	-207.951557
Nuclear repulsion energy	118.834407

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 HF/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4200	3816	131.01
2	A	3274	2974	31.14
3	A	3259	2961	2.00
4	A	3168	2878	25.44
5	A	1946	1768	9.10
6	A	1601	1455	14.56
7	A	1578	1433	19.35
8	A	1524	1385	25.37
9	A	1417	1287	63.77
10	A	1245	1131	9.56
11	A	1157	1051	147.16
12	A	988	898	1.80
13	A	613	557	14.82
14	A	353	321	2.26
15	A	3218	2924	30.19
16	A	1597	1451	9.20
17	A	1197	1088	2.98
18	A	1006	914	9.18
19	A	383	348	160.54
20	A	320	291	5.86
21	A	211	192	0.33

Unscaled Zero Point Vibrational Energy (zpe) 17127.9 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 15560.7 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 HF/6-311G**

A	B	C
1.60706	0.14409	0.13553

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

Geometric Data calculated at HF/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.299	1.290	0.000
C2	0.000	0.547	0.000
N3	0.022	-0.700	0.000
O4	1.299	-1.194	0.000
H5	1.190	-2.127	0.000
H6	-2.129	0.596	0.000
H7	-1.368	1.928	0.876
H8	-1.368	1.928	-0.876
H9	0.928	1.104	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4961	2.3883	3.5936	4.2266	1.0820	1.0864	1.0864	2.2350
C2	1.4961		1.2478	2.1720	2.9267	2.1298	2.1321	2.1321	1.0823
N3	2.3883	1.2478		1.3688	1.8435	2.5112	3.0996	3.0996	2.0190
O4	3.5936	2.1720	1.3688		0.9393	3.8666	4.1981	4.1981	2.3272
H5	4.2266	2.9267	1.8435	0.9393		4.2925	4.8735	4.8735	3.2411
H6	1.0820	2.1298	2.5112	3.8666	4.2925		1.7672	1.7672	3.0994
H7	1.0864	2.1321	3.0996	4.1981	4.8735	1.7672		1.7524	2.5922
H8	1.0864	2.1321	3.0996	4.1981	4.8735	1.7672	1.7524		2.5922
H9	2.2350	1.0823	2.0190	2.3272	3.2411	3.0994	2.5922	2.5922

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	120.743	C1	C2	H9	119.314
C2	C1	H6	110.365	C2	C1	H7	110.288
C2	C1	H8	110.288	C2	N3	O4	112.136
N3	C2	H9	119.943	N3	O4	H5	104.474
H6	C1	H7	109.164	H6	C1	H8	109.164
H7	C1	H8	107.515

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.239
2	C	0.073
3	N	-0.149
4	O	-0.376
5	H	0.268
6	H	0.118
7	H	0.104
8	H	0.104
9	H	0.098

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

	x	y	z	Total
	-0.453	0.727	0.000	0.857
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.672	-1.927	0.000
y	-1.927	-18.697	0.000
z	0.000	0.000	-25.066

Traceless
	x	y	z
x	-3.791	-1.927	0.000
y	-1.927	6.672	0.000
z	0.000	0.000	-2.881

Polar
3z²-r²	-5.762
x²-y²	-6.975
xy	-1.927
xz	0.000
yz	0.000

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

	x	y	z
x	4.864	-1.177	0.000
y	-1.177	6.581	0.000
z	0.000	0.000	3.220

<r²> (average value of r²) Å²

<r²>	90.300
(<r²>)^1/2	9.503

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-207.944082
Energy at 298.15K	-207.950281
HF Energy	-207.944082
Nuclear repulsion energy	121.289735

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 HF/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4204	3819	136.25
2	A'	3314	3011	20.32
3	A'	3299	2997	4.15
4	A'	3172	2882	20.56
5	A'	1954	1776	17.08
6	A'	1597	1451	19.19
7	A'	1535	1395	12.15
8	A'	1511	1373	67.25
9	A'	1476	1341	30.37
10	A'	1239	1125	13.34
11	A'	1087	988	141.14
12	A'	971	882	0.83
13	A'	730	663	14.78
14	A'	339	308	1.66
15	A"	3219	2925	27.17
16	A"	1608	1460	10.43
17	A"	1183	1075	1.64
18	A"	968	879	7.47
19	A"	532	484	18.14
20	A"	391	356	139.71
21	A"	64	59	0.04

Unscaled Zero Point Vibrational Energy (zpe) 17196.9 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 15623.4 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 HF/6-311G**

A	B	C
0.62047	0.21313	0.16339

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

Geometric Data calculated at HF/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.452	0.471	0.000
C2	0.000	0.845	0.000
N3	0.997	0.090	0.000
O4	0.679	-1.241	0.000
H5	1.511	-1.675	0.000
H6	-1.591	-0.599	0.000
H7	-1.936	0.895	0.875
H8	-1.936	0.895	-0.875
H9	0.252	1.893	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4993	2.4786	2.7329	3.6586	1.0785	1.0864	1.0864	2.2197
C2	1.4993		1.2507	2.1932	2.9383	2.1479	2.1249	2.1249	1.0784
N3	2.4786	1.2507		1.3683	1.8384	2.6779	3.1648	3.1648	1.9513
O4	2.7329	2.1932	1.3683		0.9391	2.3582	3.4875	3.4875	3.1630
H5	3.6586	2.9383	1.8384	0.9391		3.2832	4.3878	4.3878	3.7841
H6	1.0785	2.1479	2.6779	2.3582	3.2832		1.7656	1.7656	3.0993
H7	1.0864	2.1249	3.1648	3.4875	4.3878	1.7656		1.7508	2.5589
H8	1.0864	2.1249	3.1648	3.4875	4.3878	1.7656	1.7508		2.5589
H9	2.2197	1.0784	1.9513	3.1630	3.7841	3.0993	2.5589	2.5589

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.436	C1	C2	H9	117.959
C2	C1	H6	111.825	C2	C1	H7	109.488
C2	C1	H8	109.488	C2	N3	O4	113.656
N3	C2	H9	113.604	N3	O4	H5	104.085
H6	C1	H7	109.281	H6	C1	H8	109.281
H7	C1	H8	107.371

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.257
2	C	0.045
3	N	-0.139
4	O	-0.391
5	H	0.275
6	H	0.141
7	H	0.107
8	H	0.107
9	H	0.113

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

	x	y	z	Total
	-0.726	0.381	0.000	0.820
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.978	-3.970	0.000
y	-3.970	-21.306	0.000
z	0.000	0.000	-25.089

Traceless
	x	y	z
x	0.220	-3.970	0.000
y	-3.970	2.727	0.000
z	0.000	0.000	-2.947

Polar
3z²-r²	-5.894
x²-y²	-1.672
xy	-3.970
xz	0.000
yz	0.000

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

	x	y	z
x	5.482	-1.265	0.000
y	-1.265	5.607	0.000
z	0.000	0.000	3.233

<r²> (average value of r²) Å²

<r²>	77.976
(<r²>)^1/2	8.830

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: HF/6-311G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

	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: HF/6-311G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)