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/SDD

	hartrees
Energy at 0K	-207.832011
Energy at 298.15K	-207.838160
Nuclear repulsion energy	117.026420

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4083	3677	100.98
2	A	3346	3013	25.69
3	A	3326	2995	9.13
4	A	3207	2888	33.11
5	A	1905	1715	11.90
6	A	1635	1472	15.68
7	A	1580	1422	1.85
8	A	1537	1384	39.01
9	A	1388	1250	71.08
10	A	1262	1136	9.07
11	A	1104	994	119.12
12	A	977	880	22.04
13	A	594	535	18.88
14	A	341	307	2.57
15	A	3278	2952	37.80
16	A	1634	1471	16.53
17	A	1224	1102	2.35
18	A	1026	924	20.74
19	A	386	348	247.93
20	A	315	284	2.49
21	A	200	180	0.19

Unscaled Zero Point Vibrational Energy (zpe) 17174.3 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 15463.8 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/SDD

A	B	C
1.57526	0.13959	0.13131

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

Geometric Data calculated at HF/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.281	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	1.215	-2.191	0.000
H6	-2.134	0.675	0.000
H7	-1.333	1.977	0.875
H8	-1.333	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		1.4999	2.4107	3.6511	4.3229	1.0803	1.0846	1.0846	2.2312
C2	1.4999		1.2691	2.2220	3.0060	2.1373	2.1340	2.1340	1.0779
N3	2.4107	1.2691		1.4160	1.9221	2.5354	3.1202	3.1202	2.0368
O4	3.6511	2.2220	1.4160		0.9523	3.9345	4.2507	4.2507	2.3634
H5	4.3229	3.0060	1.9221	0.9523		4.4082	4.9627	4.9627	3.2953
H6	1.0803	2.1373	2.5354	3.9345	4.4082		1.7613	1.7613	3.0987
H7	1.0846	2.1340	3.1202	4.2507	4.9627	1.7613		1.7503	2.5878
H8	1.0846	2.1340	3.1202	4.2507	4.9627	1.7613	1.7503		2.5878
H9	2.2312	1.0779	2.0368	2.3634	3.2953	3.0987	2.5878	2.5878

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	120.828	C1	C2	H9	118.978
C2	C1	H6	110.815	C2	C1	H7	110.282
C2	C1	H8	110.282	C2	N3	O4	111.572
N3	C2	H9	120.194	N3	O4	H5	106.870
H6	C1	H7	108.900	H6	C1	H8	108.900
H7	C1	H8	107.584

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.592
2	C	-0.002
3	N	-0.054
4	O	-0.578
5	H	0.415
6	H	0.215
7	H	0.194
8	H	0.194
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
	-0.613	1.057	0.000	1.222
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.497	-2.163	0.000
y	-2.163	-18.248	0.000
z	0.000	0.000	-25.431

Traceless
	x	y	z
x	-4.657	-2.163	0.000
y	-2.163	7.716	0.000
z	0.000	0.000	-3.058

Polar
3z²-r²	-6.117
x²-y²	-8.249
xy	-2.163
xz	0.000
yz	0.000

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

	x	y	z
x	4.516	-1.266	0.000
y	-1.266	6.615	0.000
z	0.000	0.000	2.728

<r²> (average value of r²) Å²

<r²>	92.769
(<r²>)^1/2	9.632

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at HF/SDD

	hartrees
Energy at 0K	-207.832016
Energy at 298.15K	-207.838173
HF Energy	-207.832016
Nuclear repulsion energy	119.556502

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4085	3679	103.96
2	A'	3388	3050	25.67
3	A'	3359	3025	1.84
4	A'	3210	2890	27.66
5	A'	1914	1724	18.01
6	A'	1630	1468	19.60
7	A'	1571	1414	16.09
8	A'	1492	1344	1.89
9	A'	1448	1304	101.59
10	A'	1251	1127	17.75
11	A'	1027	925	111.25
12	A'	972	875	25.76
13	A'	719	648	16.34
14	A'	325	293	2.53
15	A"	3277	2950	34.66
16	A"	1645	1481	19.50
17	A"	1212	1091	1.08
18	A"	983	885	9.53
19	A"	526	473	19.23
20	A"	407	366	217.79
21	A"	60	54	0.04

Unscaled Zero Point Vibrational Energy (zpe) 17250.8 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 15532.7 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/SDD

A	B	C
0.59866	0.20805	0.15888

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

Geometric Data calculated at HF/SDD

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	-1.276	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		1.5031	2.5002	2.7675	3.7102	1.0772	1.0848	1.0848	2.2209
C2	1.5031		1.2715	2.2443	3.0182	2.1504	2.1283	2.1283	1.0742
N3	2.5002	1.2715		1.4133	1.9147	2.6939	3.1858	3.1858	1.9650
O4	2.7675	2.2443	1.4133		0.9522	2.3747	3.5194	3.5194	3.2121
H5	3.7102	3.0182	1.9147	0.9522		3.3089	4.4377	4.4377	3.8699
H6	1.0772	2.1504	2.6939	2.3747	3.3089		1.7614	1.7614	3.0980
H7	1.0848	2.1283	3.1858	3.5194	4.4377	1.7614		1.7494	2.5628
H8	1.0848	2.1283	3.1858	3.5194	4.4377	1.7614	1.7494		2.5628
H9	2.2209	1.0742	1.9650	3.2121	3.8699	3.0980	2.5628	2.5628

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.413	C1	C2	H9	118.059
C2	C1	H6	111.840	C2	C1	H7	109.590
C2	C1	H8	109.590	C2	N3	O4	113.318
N3	C2	H9	113.529	N3	O4	H5	106.443
H6	C1	H7	109.119	H6	C1	H8	109.119
H7	C1	H8	107.480

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.612
2	C	-0.040
3	N	-0.031
4	O	-0.590
5	H	0.420
6	H	0.253
7	H	0.197
8	H	0.197
9	H	0.208

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

	x	y	z	Total
	-0.872	0.633	0.000	1.077
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.416	-4.545	0.000
y	-4.545	-21.307	0.000
z	0.000	0.000	-25.515

Traceless
	x	y	z
x	-0.005	-4.545	0.000
y	-4.545	3.158	0.000
z	0.000	0.000	-3.153

Polar
3z²-r²	-6.307
x²-y²	-2.108
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	5.709	0.000
z	0.000	0.000	2.803

<r²> (average value of r²) Å²

<r²>	79.810
(<r²>)^1/2	8.934

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: HF/SDD

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/SDD

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)