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/aug-cc-pVTZ

	hartrees
Energy at 0K	-207.972934
Energy at 298.15K	-207.979151
Nuclear repulsion energy	118.896446

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4178	3804	127.32
2	A	3267	2975	28.38
3	A	3252	2961	1.68
4	A	3163	2880	23.92
5	A	1936	1762	8.29
6	A	1600	1457	11.95
7	A	1573	1432	14.18
8	A	1526	1389	20.19
9	A	1413	1286	64.76
10	A	1244	1133	7.25
11	A	1143	1040	151.76
12	A	985	897	2.78
13	A	611	557	14.73
14	A	354	322	2.78
15	A	3209	2922	24.30
16	A	1597	1454	7.85
17	A	1203	1095	3.17
18	A	1008	918	8.10
19	A	376	343	143.71
20	A	320	291	5.34
21	A	213	194	0.17

Unscaled Zero Point Vibrational Energy (zpe) 17085.8 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 15554.9 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/aug-cc-pVTZ

A	B	C
1.61582	0.14409	0.13557

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.294	1.293	0.000
C2	0.000	0.548	0.000
N3	0.020	-0.698	0.000
O4	1.295	-1.199	0.000
H5	1.186	-2.132	0.000
H6	-2.127	0.606	0.000
H7	-1.359	1.931	0.874
H8	-1.359	1.931	-0.874
H9	0.927	1.102	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4933	2.3851	3.5936	4.2287	1.0799	1.0844	1.0844	2.2296
C2	1.4933		1.2457	2.1746	2.9307	2.1282	2.1275	2.1275	1.0801
N3	2.3851	1.2457		1.3703	1.8487	2.5119	3.0948	3.0948	2.0154
O4	3.5936	2.1746	1.3703		0.9394	3.8692	4.1964	4.1964	2.3301
H5	4.2287	2.9307	1.8487	0.9394		4.2983	4.8739	4.8739	3.2443
H6	1.0799	2.1282	2.5119	3.8692	4.2983		1.7637	1.7637	3.0946
H7	1.0844	2.1275	3.0948	4.1964	4.8739	1.7637		1.7481	2.5847
H8	1.0844	2.1275	3.0948	4.1964	4.8739	1.7637	1.7481		2.5847
H9	2.2296	1.0801	2.0154	2.3301	3.2443	3.0946	2.5847	2.5847

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	120.840	C1	C2	H9	119.213
C2	C1	H6	110.565	C2	C1	H7	110.238
C2	C1	H8	110.238	C2	N3	O4	112.375
N3	C2	H9	119.948	N3	O4	H5	104.803
H6	C1	H7	109.155	H6	C1	H8	109.155
H7	C1	H8	107.422

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.591
2	C	-0.332
3	N	-0.315
4	O	-0.344
5	H	0.159
6	H	0.320
7	H	0.271
8	H	0.271
9	H	0.561

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

	x	y	z	Total
	-0.436	0.871	0.000	0.974
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.682	-1.911	0.000
y	-1.911	-18.916	0.000
z	0.000	0.000	-25.271

Traceless
	x	y	z
x	-3.589	-1.911	0.000
y	-1.911	6.561	0.000
z	0.000	0.000	-2.972

Polar
3z²-r²	-5.944
x²-y²	-6.766
xy	-1.911
xz	0.000
yz	0.000

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

	x	y	z
x	5.741	-1.231	0.000
y	-1.231	7.106	0.000
z	0.000	0.000	4.186

<r²> (average value of r²) Å²

<r²>	90.357
(<r²>)^1/2	9.506

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-207.971353
Energy at 298.15K	-207.977537
HF Energy	-207.971353
Nuclear repulsion energy	121.316704

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4182	3807	130.53
2	A'	3308	3011	19.75
3	A'	3293	2998	0.87
4	A'	3168	2884	19.13
5	A'	1942	1768	17.29
6	A'	1597	1454	16.20
7	A'	1535	1397	9.49
8	A'	1508	1373	55.32
9	A'	1474	1342	37.85
10	A'	1237	1126	13.54
11	A'	1072	976	142.45
12	A'	968	881	0.39
13	A'	727	662	14.86
14	A'	337	307	1.56
15	A"	3211	2923	21.76
16	A"	1606	1462	8.45
17	A"	1185	1079	1.70
18	A"	968	881	8.95
19	A"	532	485	16.69
20	A"	390	355	122.19
21	A"	57	52	0.00

Unscaled Zero Point Vibrational Energy (zpe) 17147.8 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 15611.4 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/aug-cc-pVTZ

A	B	C
0.62319	0.21254	0.16320

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.451	0.476	0.000
C2	0.000	0.843	0.000
N3	0.995	0.088	0.000
O4	0.680	-1.245	0.000
H5	1.513	-1.679	0.000
H6	-1.600	-0.590	0.000
H7	-1.931	0.904	0.873
H8	-1.931	0.904	-0.873
H9	0.254	1.889	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4969	2.4762	2.7389	3.6643	1.0765	1.0844	1.0844	2.2142
C2	1.4969		1.2485	2.1957	2.9408	2.1482	2.1203	2.1203	1.0760
N3	2.4762	1.2485		1.3697	1.8416	2.6820	3.1602	3.1602	1.9469
O4	2.7389	2.1957	1.3697		0.9391	2.3721	3.4922	3.4922	3.1624
H5	3.6643	2.9408	1.8416	0.9391		3.2976	4.3922	4.3922	3.7833
H6	1.0765	2.1482	2.6820	2.3721	3.2976		1.7618	1.7618	3.0955
H7	1.0844	2.1203	3.1602	3.4922	4.3922	1.7618		1.7464	2.5507
H8	1.0844	2.1203	3.1602	3.4922	4.3922	1.7618	1.7464		2.5507
H9	2.2142	1.0760	1.9469	3.1624	3.7833	3.0955	2.5507	2.5507

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.605	C1	C2	H9	117.835
C2	C1	H6	112.155	C2	C1	H7	109.409
C2	C1	H8	109.409	C2	N3	O4	113.912
N3	C2	H9	113.560	N3	O4	H5	104.262
H6	C1	H7	109.239	H6	C1	H8	109.239
H7	C1	H8	107.265

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.635
2	C	-0.379
3	N	-0.335
4	O	-0.313
5	H	0.144
6	H	0.355
7	H	0.272
8	H	0.272
9	H	0.619

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

	x	y	z	Total
	-0.904	0.397	0.000	0.987
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.212	-3.950	0.000
y	-3.950	-21.473	0.000
z	0.000	0.000	-25.294

Traceless
	x	y	z
x	0.172	-3.950	0.000
y	-3.950	2.779	0.000
z	0.000	0.000	-2.952

Polar
3z²-r²	-5.903
x²-y²	-1.738
xy	-3.950
xz	0.000
yz	0.000

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

	x	y	z
x	6.267	-1.087	0.000
y	-1.087	6.286	0.000
z	0.000	0.000	4.193

<r²> (average value of r²) Å²

<r²>	78.163
(<r²>)^1/2	8.841

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: HF/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)