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/CEP-31G*

	hartrees
Energy at 0K	-39.191066
Energy at 298.15K	-39.197197
Nuclear repulsion energy	66.401616

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4176	3750	103.92
2	A	3338	2997	55.89
3	A	3322	2984	1.73
4	A	3229	2899	40.47
5	A	1937	1740	11.35
6	A	1612	1448	9.41
7	A	1583	1421	19.79
8	A	1528	1372	27.99
9	A	1403	1260	63.61
10	A	1244	1117	6.94
11	A	1157	1039	144.42
12	A	987	886	2.38
13	A	602	541	16.08
14	A	346	311	1.94
15	A	3286	2951	48.84
16	A	1608	1444	9.32
17	A	1191	1069	4.48
18	A	995	894	10.62
19	A	372	334	173.33
20	A	311	280	8.63
21	A	200	180	0.09

Unscaled Zero Point Vibrational Energy (zpe) 17212.8 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 15457.1 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/CEP-31G*

A	B	C
1.56404	0.14131	0.13280

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

Geometric Data calculated at HF/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.319	1.291	0.000
C2	0.000	0.548	0.000
N3	0.023	-0.717	0.000
O4	1.323	-1.198	0.000
H5	1.217	-2.142	0.000
H6	-2.149	0.587	0.000
H7	-1.389	1.931	0.882
H8	-1.389	1.931	-0.882
H9	0.931	1.109	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5146	2.4155	3.6306	4.2688	1.0878	1.0919	1.0919	2.2575
C2	1.5146		1.2645	2.1906	2.9523	2.1492	2.1497	2.1497	1.0870
N3	2.4155	1.2645		1.3863	1.8594	2.5334	3.1278	3.1278	2.0390
O4	3.6306	2.1906	1.3863		0.9498	3.9042	4.2340	4.2340	2.3406
H5	4.2688	2.9523	1.8594	0.9498		4.3335	4.9154	4.9154	3.2640
H6	1.0878	2.1492	2.5334	3.9042	4.3335		1.7780	1.7780	3.1234
H7	1.0919	2.1497	3.1278	4.2340	4.9154	1.7780		1.7641	2.6142
H8	1.0919	2.1497	3.1278	4.2340	4.9154	1.7780	1.7641		2.6142
H9	2.2575	1.0870	2.0390	2.3406	3.2640	3.1234	2.6142	2.6142

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	120.459	C1	C2	H9	119.483
C2	C1	H6	110.270	C2	C1	H7	110.070
C2	C1	H8	110.070	C2	N3	O4	111.379
N3	C2	H9	120.058	N3	O4	H5	103.912
H6	C1	H7	109.313	H6	C1	H8	109.313
H7	C1	H8	107.759

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.206
2	C	-0.410
3	N	0.121
4	O	-0.521
5	H	0.436
6	H	0.143
7	H	0.112
8	H	0.112
9	H	0.211

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

	x	y	z	Total
	-0.492	0.899	0.000	1.024
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.699	-1.936	0.000
y	-1.936	-18.374	0.000
z	0.000	0.000	-25.067

Traceless
	x	y	z
x	-3.979	-1.936	0.000
y	-1.936	7.009	0.000
z	0.000	0.000	-3.030

Polar
3z²-r²	-6.061
x²-y²	-7.326
xy	-1.936
xz	0.000
yz	0.000

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

	x	y	z
x	4.710	-1.340	0.000
y	-1.340	6.396	0.000
z	0.000	0.000	2.967

<r²> (average value of r²) Å²

<r²>	76.920
(<r²>)^1/2	8.770

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at HF/CEP-31G*

	hartrees
Energy at 0K	-39.190630
Energy at 298.15K
HF Energy	-39.190630
Nuclear repulsion energy	67.825997

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4178	3752	113.17
2	A'	3374	3030	38.77
3	A'	3360	3017	3.52
4	A'	3233	2903	33.75
5	A'	1950	1751	23.44
6	A'	1608	1444	14.49
7	A'	1546	1389	4.86
8	A'	1508	1355	88.39
9	A'	1467	1317	23.22
10	A'	1238	1112	11.70
11	A'	1088	977	139.11
12	A'	974	874	0.86
13	A'	718	644	14.22
14	A'	330	297	1.56
15	A"	3285	2950	44.88
16	A"	1617	1452	11.20
17	A"	1178	1058	3.02
18	A"	960	862	8.22
19	A"	518	465	17.48
20	A"	385	346	154.53
21	A"	17i	15i	0.05

Unscaled Zero Point Vibrational Energy (zpe) 17248.4 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 15489.1 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/CEP-31G*

A	B	C
0.60570	0.20918	0.16010

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

Geometric Data calculated at HF/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.469	0.473	0.000
C2	0.000	0.853	0.000
N3	1.013	0.092	0.000
O4	0.682	-1.252	0.000
H5	1.525	-1.690	0.000
H6	-1.608	-0.602	0.000
H7	-1.952	0.901	0.881
H8	-1.952	0.901	-0.881
H9	0.255	1.906	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5178	2.5113	2.7576	3.6937	1.0840	1.0920	1.0920	2.2417
C2	1.5178		1.2669	2.2128	2.9650	2.1688	2.1418	2.1418	1.0830
N3	2.5113	1.2669		1.3843	1.8540	2.7114	3.1967	3.1967	1.9656
O4	2.7576	2.2128	1.3843		0.9498	2.3806	3.5142	3.5142	3.1864
H5	3.6937	2.9650	1.8540	0.9498		3.3164	4.4246	4.4246	3.8131
H6	1.0840	2.1688	2.7114	2.3806	3.3164		1.7764	1.7764	3.1240
H7	1.0920	2.1418	3.1967	3.5142	4.4246	1.7764		1.7623	2.5792
H8	1.0920	2.1418	3.1967	3.5142	4.4246	1.7764	1.7623		2.5792
H9	2.2417	1.0830	1.9656	3.1864	3.8131	3.1240	2.5792	2.5792

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.580	C1	C2	H9	118.110
C2	C1	H6	111.855	C2	C1	H7	109.216
C2	C1	H8	109.216	C2	N3	O4	113.090
N3	C2	H9	113.310	N3	O4	H5	103.614
H6	C1	H7	109.436	H6	C1	H8	109.436
H7	C1	H8	107.584

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.275
2	C	-0.442
3	N	0.169
4	O	-0.529
5	H	0.440
6	H	0.179
7	H	0.118
8	H	0.118
9	H	0.221

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

	x	y	z	Total
	-0.806	0.478	0.000	0.937
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.926	-4.221	0.000
y	-4.221	-21.108	0.000
z	0.000	0.000	-25.151

Traceless
	x	y	z
x	0.203	-4.221	0.000
y	-4.221	2.931	0.000
z	0.000	0.000	-3.134

Polar
3z²-r²	-6.268
x²-y²	-1.818
xy	-4.221
xz	0.000
yz	0.000

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

	x	y	z
x	5.395	-1.259	0.000
y	-1.259	5.535	0.000
z	0.000	0.000	3.062

<r²> (average value of r²) Å²

<r²>	66.835
(<r²>)^1/2	8.175

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: HF/CEP-31G*

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/CEP-31G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)