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/3-21G*

	hartrees
Energy at 0K	-206.724687
Energy at 298.15K	-206.730769
Nuclear repulsion energy	116.710752

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3883	3505	66.10
2	A	3329	3004	7.23
3	A	3294	2973	4.62
4	A	3201	2889	13.99
5	A	1893	1708	13.96
6	A	1650	1489	10.62
7	A	1577	1423	7.88
8	A	1533	1384	25.66
9	A	1397	1261	68.11
10	A	1246	1124	13.15
11	A	1083	978	80.72
12	A	974	880	3.69
13	A	585	528	15.34
14	A	338	305	2.08
15	A	3248	2932	15.45
16	A	1654	1493	13.39
17	A	1227	1108	1.13
18	A	1032	931	26.08
19	A	340	307	186.31
20	A	308	278	20.78
21	A	197	177	0.75

Unscaled Zero Point Vibrational Energy (zpe) 16994.2 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 15338.9 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/3-21G*

A	B	C
1.54805	0.13953	0.13108

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

Geometric Data calculated at HF/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.268	1.351	0.000
C2	0.000	0.546	0.000
N3	-0.037	-0.709	0.000
O4	1.312	-1.244	0.000
H5	1.177	-2.201	0.000
H6	-2.127	0.694	0.000
H7	-1.308	1.988	0.877
H8	-1.308	1.988	-0.877
H9	0.941	1.066	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5020	2.4003	3.6596	4.3123	1.0809	1.0849	1.0849	2.2271
C2	1.5020		1.2564	2.2198	2.9888	2.1318	2.1354	2.1354	1.0746
N3	2.4003	1.2564		1.4512	1.9232	2.5173	3.1085	3.1085	2.0270
O4	3.6596	2.2198	1.4512		0.9663	3.9474	4.2525	4.2525	2.3400
H5	4.3123	2.9888	1.9232	0.9663		4.3928	4.9493	4.9493	3.2757
H6	1.0809	2.1318	2.5173	3.9474	4.3928		1.7645	1.7645	3.0897
H7	1.0849	2.1354	3.1085	4.2525	4.9493	1.7645		1.7542	2.5840
H8	1.0849	2.1354	3.1085	4.2525	4.9493	1.7645	1.7542		2.5840
H9	2.2271	1.0746	2.0270	2.3400	3.2757	3.0897	2.5840	2.5840

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	120.703	C1	C2	H9	118.677
C2	C1	H6	110.185	C2	C1	H7	110.236
C2	C1	H8	110.236	C2	N3	O4	109.930
N3	C2	H9	120.620	N3	O4	H5	103.593
H6	C1	H7	109.120	H6	C1	H8	109.120
H7	C1	H8	107.897

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G* Charges (e)

Number	Element	Mulliken	CHELPG
1	O	-0.545	-0.409
2	H	0.407	0.439
3	N	-0.269	-0.368
4	C	0.120	-0.508
5	H	0.249	0.455
6	C	-0.659	0.121
7	H	0.246	0.114
8	H	0.227	0.114
9	H	0.227	0.042

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

	x	y	z	Total
	0.594	0.818	0.000	1.011
CHELPG	-0.544	0.771	0.000	0.943
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.891	-1.950	0.000
y	-1.950	-18.223	0.000
z	0.000	0.000	-25.077

Traceless
	x	y	z
x	-4.240	-1.950	0.000
y	-1.950	7.261	0.000
z	0.000	0.000	-3.020

Polar
3z²-r²	-6.040
x²-y²	-7.667
xy	-1.950
xz	0.000
yz	0.000

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

	x	y	z
x	4.339	-1.339	0.000
y	-1.339	6.370	0.000
z	0.000	0.000	2.363

<r²> (average value of r²) Å²

<r²>	92.610
(<r²>)^1/2	9.623

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at HF/3-21G*

	hartrees
Energy at 0K	-206.725238
Energy at 298.15K	-206.731350
HF Energy	-206.725238
Nuclear repulsion energy	119.532900

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3890	3511	69.60
2	A'	3348	3022	5.97
3	A'	3329	3004	13.20
4	A'	3203	2891	12.16
5	A'	1904	1719	15.62
6	A'	1645	1485	14.75
7	A'	1573	1419	18.74
8	A'	1497	1351	1.92
9	A'	1453	1312	83.26
10	A'	1242	1121	23.44
11	A'	1021	922	87.69
12	A'	951	858	1.68
13	A'	714	645	15.93
14	A'	338	305	2.81
15	A"	3245	2929	15.44
16	A"	1668	1505	16.93
17	A"	1227	1107	0.25
18	A"	990	894	9.38
19	A"	513	463	10.38
20	A"	347	314	186.98
21	A"	66	59	0.35

Unscaled Zero Point Vibrational Energy (zpe) 17080.6 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 15417.0 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/3-21G*

A	B	C
0.57793	0.21380	0.16067

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

Geometric Data calculated at HF/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.444	0.461	0.000
C2	0.000	0.870	0.000
N3	1.016	0.128	0.000
O4	0.655	-1.276	0.000
H5	1.510	-1.724	0.000
H6	-1.537	-0.611	0.000
H7	-1.940	0.867	0.876
H8	-1.940	0.867	-0.876
H9	0.219	1.922	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5010	2.4827	2.7249	3.6754	1.0768	1.0852	1.0852	2.2132
C2	1.5010		1.2585	2.2440	3.0025	2.1349	2.1283	2.1283	1.0740
N3	2.4827	1.2585		1.4491	1.9171	2.6576	3.1701	3.1701	1.9634
O4	2.7249	2.2440	1.4491		0.9659	2.2904	3.4774	3.4774	3.2274
H5	3.6754	3.0025	1.9171	0.9659		3.2442	4.4031	4.4031	3.8685
H6	1.0768	2.1349	2.6576	2.2904	3.2442		1.7652	1.7652	3.0821
H7	1.0852	2.1283	3.1701	3.4774	4.4031	1.7652		1.7523	2.5570
H8	1.0852	2.1283	3.1701	3.4774	4.4031	1.7652	1.7523		2.5570
H9	2.2132	1.0740	1.9634	3.2274	3.8685	3.0821	2.5570	2.5570

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.020	C1	C2	H9	117.558
C2	C1	H6	110.747	C2	C1	H7	109.719
C2	C1	H8	109.719	C2	N3	O4	111.748
N3	C2	H9	114.421	N3	O4	H5	103.260
H6	C1	H7	109.461	H6	C1	H8	109.461
H7	C1	H8	107.678

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.680
2	C	0.117
3	N	-0.268
4	O	-0.551
5	H	0.410
6	H	0.274
7	H	0.225
8	H	0.225
9	H	0.248

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

	x	y	z	Total
	-0.643	0.528	0.000	0.832
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.863	-4.116	0.000
y	-4.116	-21.096	0.000
z	0.000	0.000	-25.107

Traceless
	x	y	z
x	0.239	-4.116	0.000
y	-4.116	2.889	0.000
z	0.000	0.000	-3.127

Polar
3z²-r²	-6.255
x²-y²	-1.767
xy	-4.116
xz	0.000
yz	0.000

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

	x	y	z
x	4.882	-1.396	0.000
y	-1.396	5.451	0.000
z	0.000	0.000	2.367

<r²> (average value of r²) Å²

<r²>	78.806
(<r²>)^1/2	8.877

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: HF/3-21G*

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/3-21G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)