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 HF/LANL2DZ

	hartrees
Energy at 0K	-207.831596
Energy at 298.15K	-207.837743
Nuclear repulsion energy	117.020672

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4084	3675	100.32
2	A	3348	3013	26.12
3	A	3328	2995	9.72
4	A	3208	2887	33.70
5	A	1905	1714	11.74
6	A	1634	1471	15.55
7	A	1580	1422	1.78
8	A	1537	1383	38.80
9	A	1388	1249	71.34
10	A	1262	1135	9.00
11	A	1105	994	119.09
12	A	977	879	21.96
13	A	594	535	18.92
14	A	341	307	2.56
15	A	3280	2951	38.91
16	A	1634	1470	16.38
17	A	1224	1102	2.40
18	A	1027	924	20.81
19	A	387	348	248.08
20	A	315	284	2.48
21	A	200	180	0.19

Unscaled Zero Point Vibrational Energy (zpe) 17178.1 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 15458.5 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 HF/LANL2DZ

A	B	C
1.57516	0.13957	0.13129

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.282	1.338	0.000
C2	0.000	0.559	0.000
N3	-0.011	-0.710	0.000
O4	1.302	-1.242	0.000
H5	1.216	-2.191	0.000
H6	-2.134	0.674	0.000
H7	-1.334	1.977	0.875
H8	-1.334	1.977	-0.875
H9	0.936	1.093	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5001	2.4109	3.6514	4.3229	1.0803	1.0846	1.0846	2.2313
C2	1.5001		1.2692	2.2221	3.0060	2.1375	2.1342	2.1342	1.0778
N3	2.4109	1.2692		1.4160	1.9220	2.5355	3.1203	3.1203	2.0369
O4	3.6514	2.2221	1.4160		0.9523	3.9346	4.2511	4.2511	2.3638
H5	4.3229	3.0060	1.9220	0.9523		4.4080	4.9628	4.9628	3.2956
H6	1.0803	2.1375	2.5355	3.9346	4.4080		1.7614	1.7614	3.0988
H7	1.0846	2.1342	3.1203	4.2511	4.9628	1.7614		1.7503	2.5879
H8	1.0846	2.1342	3.1203	4.2511	4.9628	1.7614	1.7503		2.5879
H9	2.2313	1.0778	2.0369	2.3638	3.2956	3.0988	2.5879	2.5879

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	120.821	C1	C2	H9	118.977
C2	C1	H6	110.811	C2	C1	H7	110.281
C2	C1	H8	110.281	C2	N3	O4	111.580
N3	C2	H9	120.201	N3	O4	H5	106.860
H6	C1	H7	108.903	H6	C1	H8	108.903
H7	C1	H8	107.585

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.572
2	C	-0.009
3	N	-0.054
4	O	-0.575
5	H	0.414
6	H	0.211
7	H	0.190
8	H	0.190
9	H	0.205

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

	x	y	z	Total
	-0.614	1.058	0.000	1.223
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.508	-2.162	0.000
y	-2.162	-18.257	0.000
z	0.000	0.000	-25.431

Traceless
	x	y	z
x	-4.664	-2.162	0.000
y	-2.162	7.713	0.000
z	0.000	0.000	-3.049

Polar
3z²-r²	-6.098
x²-y²	-8.251
xy	-2.162
xz	0.000
yz	0.000

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

	x	y	z
x	4.517	-1.266	0.000
y	-1.266	6.616	0.000
z	0.000	0.000	2.715

<r²> (average value of r²) Å²

<r²>	92.783
(<r²>)^1/2	9.632

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-207.831618
Energy at 298.15K	-207.837772
HF Energy	-207.831618
Nuclear repulsion energy	119.550990

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4086	3677	103.40
2	A'	3389	3050	26.23
3	A'	3361	3025	1.92
4	A'	3211	2890	28.14
5	A'	1915	1723	17.99
6	A'	1630	1467	19.44
7	A'	1571	1414	15.88
8	A'	1492	1343	1.96
9	A'	1449	1304	101.79
10	A'	1251	1126	17.72
11	A'	1028	925	111.33
12	A'	973	875	25.68
13	A'	719	647	16.38
14	A'	325	293	2.53
15	A"	3278	2950	35.72
16	A"	1645	1480	19.33
17	A"	1212	1090	1.12
18	A"	983	885	9.52
19	A"	526	473	19.19
20	A"	407	366	217.91
21	A"	59	53	0.04

Unscaled Zero Point Vibrational Energy (zpe) 17254.3 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 15527.1 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/LANL2DZ

A	B	C
0.59865	0.20801	0.15886

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.456	0.492	0.000
C2	0.000	0.865	0.000
N3	1.012	0.095	0.000
O4	0.672	-1.277	0.000
H5	1.494	-1.758	0.000
H6	-1.597	-0.576	0.000
H7	-1.940	0.914	0.875
H8	-1.940	0.914	-0.875
H9	0.255	1.908	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5033	2.5004	2.7678	3.7105	1.0772	1.0848	1.0848	2.2210
C2	1.5033		1.2716	2.2444	3.0183	2.1506	2.1284	2.1284	1.0742
N3	2.5004	1.2716		1.4133	1.9146	2.6940	3.1859	3.1859	1.9650
O4	2.7678	2.2444	1.4133		0.9522	2.3750	3.5196	3.5196	3.2122
H5	3.7105	3.0183	1.9146	0.9522		3.3092	4.4379	4.4379	3.8699
H6	1.0772	2.1506	2.6940	2.3750	3.3092		1.7614	1.7614	3.0982
H7	1.0848	2.1284	3.1859	3.5196	4.4379	1.7614		1.7494	2.5630
H8	1.0848	2.1284	3.1859	3.5196	4.4379	1.7614	1.7494		2.5630
H9	2.2210	1.0742	1.9650	3.2122	3.8699	3.0982	2.5630	2.5630

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.409	C1	C2	H9	118.062
C2	C1	H6	111.840	C2	C1	H7	109.589
C2	C1	H8	109.589	C2	N3	O4	113.326
N3	C2	H9	113.528	N3	O4	H5	106.436
H6	C1	H7	109.120	H6	C1	H8	109.120
H7	C1	H8	107.480

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.593
2	C	-0.047
3	N	-0.031
4	O	-0.588
5	H	0.419
6	H	0.248
7	H	0.192
8	H	0.192
9	H	0.207

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

	x	y	z	Total
	-0.871	0.634	0.000	1.077
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.426	-4.545	0.000
y	-4.545	-21.315	0.000
z	0.000	0.000	-25.516

Traceless
	x	y	z
x	-0.011	-4.545	0.000
y	-4.545	3.156	0.000
z	0.000	0.000	-3.145

Polar
3z²-r²	-6.290
x²-y²	-2.111
xy	-4.545
xz	0.000
yz	0.000

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

	x	y	z
x	5.175	-1.409	0.000
y	-1.409	5.710	0.000
z	0.000	0.000	2.790

<r²> (average value of r²) Å²

<r²>	79.822
(<r²>)^1/2	8.934

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: HF/LANL2DZ

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/LANL2DZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)