CCCBDB calculation results Page

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

Conformer 1 (CS trans)

Jump to S1C2

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-206.328053
Energy at 298.15K	-206.333680
Nuclear repulsion energy	112.413323

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 BLYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3480	3220	18.01
2	A	3374	3122	0.34
3	A	3257	3014	9.64
4	A	3190	2951	1.92
5	A	1645	1522	4.99
6	A	1587	1468	0.75
7	A	1512	1399	2.69
8	A	1466	1356	11.01
9	A	1266	1171	30.54
10	A	1175	1087	17.06
11	A	1093	1011	46.10
12	A	949	878	0.34
13	A	526	486	4.74
14	A	296	274	2.19
15	A	3327	3078	1.19
16	A	1617	1496	5.63
17	A	1099	1017	0.38
18	A	854	790	15.55
19	A	464	429	62.80
20	A	256	237	0.10
21	A	174	161	0.06

Unscaled Zero Point Vibrational Energy (zpe) 16302.0 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 15082.6 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 BLYP/STO-3G

A	B	C
1.36013	0.13199	0.12317

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.340	1.351	0.000
C2	0.000	0.592	0.000
N3	-0.023	-0.760	0.000
O4	1.387	-1.236	0.000
H5	1.186	-2.266	0.000
H6	-2.184	0.633	0.000
H7	-1.423	2.003	0.897
H8	-1.423	2.003	-0.897
H9	0.948	1.179	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5394	2.4875	3.7584	4.4112	1.1083	1.1123	1.1123	2.2935
C2	1.5394		1.3523	2.2950	3.0947	2.1845	2.1953	2.1953	1.1144
N3	2.4875	1.3523		1.4883	1.9314	2.5711	3.2244	3.2244	2.1680
O4	3.7584	2.2950	1.4883		1.0496	4.0307	4.3808	4.3808	2.4546
H5	4.4112	3.0947	1.9314	1.0496		4.4454	5.0827	5.0827	3.4533
H6	1.1083	2.1845	2.5711	4.0307	4.4454		1.8057	1.8057	3.1789
H7	1.1123	2.1953	3.2244	4.3808	5.0827	1.8057		1.7947	2.6652
H8	1.1123	2.1953	3.2244	4.3808	5.0827	1.8057	1.7947		2.6652
H9	2.2935	1.1144	2.1680	2.4546	3.4533	3.1789	2.6652	2.6652

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	118.541	C1	C2	H9	118.724
C2	C1	H6	110.128	C2	C1	H7	110.734
C2	C1	H8	110.734	C2	N3	O4	107.690
N3	C2	H9	122.736	N3	O4	H5	97.609
H6	C1	H7	108.810	H6	C1	H8	108.810
H7	C1	H8	107.552

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.218
2	C	-0.010
3	N	-0.143
4	O	-0.143
5	H	0.186
6	H	0.089
7	H	0.082
8	H	0.082
9	H	0.075

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

	x	y	z	Total
	0.119	0.109	0.000	0.161
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.505	-2.015	0.000
y	-2.015	-18.135	0.000
z	0.000	0.000	-22.727

Traceless
	x	y	z
x	-2.075	-2.015	0.000
y	-2.015	4.481	0.000
z	0.000	0.000	-2.406

Polar
3z²-r²	-4.813
x²-y²	-4.370
xy	-2.015
xz	0.000
yz	0.000

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

	x	y	z
x	3.172	-1.479	0.000
y	-1.479	4.995	0.000
z	0.000	0.000	1.278

<r²> (average value of r²) Å²

<r²>	96.351
(<r²>)^1/2	9.816

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-206.328387
Energy at 298.15K	-206.333938
HF Energy	-206.328387
Nuclear repulsion energy	115.080992

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 BLYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3485	3224	18.17
2	A'	3376	3124	0.26
3	A'	3312	3065	9.39
4	A'	3193	2954	0.79
5	A'	1646	1523	0.80
6	A'	1605	1485	4.89
7	A'	1493	1381	3.92
8	A'	1421	1314	22.83
9	A'	1355	1253	29.49
10	A'	1160	1074	5.07
11	A'	1015	939	58.24
12	A'	927	857	1.35
13	A'	643	595	5.24
14	A'	265	245	0.49
15	A"	3333	3083	0.98
16	A"	1620	1499	5.72
17	A"	1087	1006	0.19
18	A"	796	736	11.52
19	A"	491	454	25.13
20	A"	365	338	26.27
21	A"	37	34	0.23

Unscaled Zero Point Vibrational Energy (zpe) 16310.7 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 15090.6 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 BLYP/STO-3G

A	B	C
0.53804	0.19991	0.14997

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.489	0.499	0.000
C2	0.000	0.906	0.000
N3	1.086	0.099	0.000
O4	0.635	-1.319	0.000
H5	1.587	-1.759	0.000
H6	-1.579	-0.605	0.000
H7	-2.004	0.904	0.898
H8	-2.004	0.904	-0.898
H9	0.249	1.988	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5432	2.6053	2.7959	3.8162	1.1081	1.1117	1.1117	2.2884
C2	1.5432		1.3525	2.3134	3.1018	2.1852	2.1961	2.1961	1.1109
N3	2.6053	1.3525		1.4876	1.9249	2.7558	3.3167	3.3167	2.0663
O4	2.7959	2.3134	1.4876		1.0489	2.3262	3.5656	3.5656	3.3296
H5	3.8162	3.1018	1.9249	1.0489		3.3698	4.5604	4.5604	3.9795
H6	1.1081	2.1852	2.7558	2.3262	3.3698		1.8069	1.8069	3.1728
H7	1.1117	2.1961	3.3167	3.5656	4.5604	1.8069		1.7962	2.6568
H8	1.1117	2.1961	3.3167	3.5656	4.5604	1.8069	1.7962		2.6568
H9	2.2884	1.1109	2.0663	3.3296	3.9795	3.1728	2.6568	2.6568

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.120	C1	C2	H9	118.215
C2	C1	H6	109.923	C2	C1	H7	110.571
C2	C1	H8	110.571	C2	N3	O4	108.993
N3	C2	H9	113.665	N3	O4	H5	97.214
H6	C1	H7	108.974	H6	C1	H8	108.974
H7	C1	H8	107.775

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.224
2	C	-0.013
3	N	-0.143
4	O	-0.145
5	H	0.188
6	H	0.090
7	H	0.083
8	H	0.083
9	H	0.081

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

	x	y	z	Total
	-0.432	-0.350	0.000	0.556
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.571	-3.022	0.000
y	-3.022	-19.787	0.000
z	0.000	0.000	-22.716

Traceless
	x	y	z
x	-0.320	-3.022	0.000
y	-3.022	2.357	0.000
z	0.000	0.000	-2.037

Polar
3z²-r²	-4.075
x²-y²	-1.785
xy	-3.022
xz	0.000
yz	0.000

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

	x	y	z
x	3.595	-1.371	0.000
y	-1.371	4.264	0.000
z	0.000	0.000	1.276

<r²> (average value of r²) Å²

<r²>	82.285
(<r²>)^1/2	9.071

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: BLYP/STO-3G

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: BLYP/STO-3G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)