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 B1B95/6-31G*

	hartrees
Energy at 0K	-209.036425
Energy at 298.15K	-209.042469
Nuclear repulsion energy	117.759027

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 B1B95/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3828	3634	74.37
2	A	3189	3027	11.85
3	A	3149	2989	14.35
4	A	3075	2919	18.23
5	A	1784	1693	1.09
6	A	1513	1436	9.80
7	A	1476	1401	13.65
8	A	1424	1351	26.95
9	A	1313	1247	52.82
10	A	1169	1110	4.95
11	A	1059	1005	153.28
12	A	932	884	6.34
13	A	571	542	13.35
14	A	323	306	2.84
15	A	3136	2977	15.08
16	A	1507	1430	9.27
17	A	1088	1033	0.35
18	A	921	874	10.41
19	A	422	400	146.05
20	A	290	276	1.11
21	A	208	197	0.33

Unscaled Zero Point Vibrational Energy (zpe) 16187.0 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 15366.3 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 B1B95/6-31G*

A	B	C
1.54764	0.14289	0.13406

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

Geometric Data calculated at B1B95/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.294	1.296	0.000
C2	0.000	0.561	0.000
N3	0.008	-0.710	0.000
O4	1.309	-1.201	0.000
H5	1.172	-2.156	0.000
H6	-2.127	0.592	0.000
H7	-1.376	1.941	0.880
H8	-1.376	1.941	-0.880
H9	0.940	1.116	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4877	2.3908	3.6066	4.2423	1.0902	1.0943	1.0943	2.2412
C2	1.4877		1.2709	2.1951	2.9595	2.1268	2.1379	2.1379	1.0915
N3	2.3908	1.2709		1.3907	1.8569	2.5002	3.1168	3.1168	2.0496
O4	3.6066	2.1951	1.3907		0.9649	3.8753	4.2253	4.2253	2.3459
H5	4.2423	2.9595	1.8569	0.9649		4.2937	4.9044	4.9044	3.2801
H6	1.0902	2.1268	2.5002	3.8753	4.2937		1.7770	1.7770	3.1111
H7	1.0943	2.1379	3.1168	4.2253	4.9044	1.7770		1.7601	2.6112
H8	1.0943	2.1379	3.1168	4.2253	4.9044	1.7770	1.7601		2.6112
H9	2.2412	1.0915	2.0496	2.3459	3.2801	3.1111	2.6112	2.6112

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	119.941	C1	C2	H9	119.883
C2	C1	H6	110.225	C2	C1	H7	110.864
C2	C1	H8	110.864	C2	N3	O4	111.047
N3	C2	H9	120.176	N3	O4	H5	102.548
H6	C1	H7	108.870	H6	C1	H8	108.870
H7	C1	H8	107.060

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.545
2	C	0.080
3	N	-0.162
4	O	-0.522
5	H	0.428
6	H	0.195
7	H	0.181
8	H	0.181
9	H	0.163

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

	x	y	z	Total
	-0.352	0.416	0.000	0.545
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.824	-2.159	0.000
y	-2.159	-18.162	0.000
z	0.000	0.000	-24.704

Traceless
	x	y	z
x	-3.392	-2.159	0.000
y	-2.159	6.602	0.000
z	0.000	0.000	-3.211

Polar
3z²-r²	-6.422
x²-y²	-6.663
xy	-2.159
xz	0.000
yz	0.000

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

	x	y	z
x	4.998	-1.348	0.000
y	-1.348	6.620	0.000
z	0.000	0.000	2.956

<r²> (average value of r²) Å²

<r²>	90.762
(<r²>)^1/2	9.527

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B1B95/6-31G*

	hartrees
Energy at 0K	-209.036244
Energy at 298.15K
HF Energy	-209.036244
Nuclear repulsion energy	120.339237

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 B1B95/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3831	3637	76.33
2	A'	3223	3060	6.97
3	A'	3202	3040	9.43
4	A'	3082	2926	11.79
5	A'	1790	1700	7.18
6	A'	1508	1432	16.69
7	A'	1432	1359	26.43
8	A'	1411	1339	36.77
9	A'	1366	1296	37.80
10	A'	1162	1103	9.06
11	A'	985	935	143.33
12	A'	939	892	2.80
13	A'	686	651	12.15
14	A'	313	297	1.41
15	A"	3141	2981	12.15
16	A"	1514	1438	11.00
17	A"	1074	1019	0.12
18	A"	872	828	12.89
19	A"	511	485	41.26
20	A"	396	376	93.51
21	A"	9i	8i	0.12

Unscaled Zero Point Vibrational Energy (zpe) 16214.5 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 15392.5 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 B1B95/6-31G*

A	B	C
0.60406	0.21314	0.16228

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

Geometric Data calculated at B1B95/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.442	0.481	0.000
C2	0.000	0.859	0.000
N3	1.013	0.087	0.000
O4	0.654	-1.257	0.000
H5	1.513	-1.696	0.000
H6	-1.564	-0.600	0.000
H7	-1.942	0.897	0.879
H8	-1.942	0.897	-0.879
H9	0.267	1.912	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4904	2.4859	2.7219	3.6695	1.0877	1.0941	1.0941	2.2294
C2	1.4904		1.2734	2.2140	2.9687	2.1390	2.1323	2.1323	1.0870
N3	2.4859	1.2734		1.3905	1.8512	2.6670	3.1877	3.1877	1.9719
O4	2.7219	2.2140	1.3905		0.9648	2.3131	3.4856	3.4856	3.1924
H5	3.6695	2.9687	1.8512	0.9648		3.2662	4.4081	4.4081	3.8170
H6	1.0877	2.1390	2.6670	2.3131	3.2662		1.7769	1.7769	3.1092
H7	1.0941	2.1323	3.1877	3.4856	4.4081	1.7769		1.7588	2.5857
H8	1.0941	2.1323	3.1877	3.4856	4.4081	1.7769	1.7588		2.5857
H9	2.2294	1.0870	1.9719	3.1924	3.8170	3.1092	2.5857	2.5857

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.990	C1	C2	H9	118.928
C2	C1	H6	111.167	C2	C1	H7	110.237
C2	C1	H8	110.237	C2	N3	O4	112.350
N3	C2	H9	113.082	N3	O4	H5	102.107
H6	C1	H7	109.058	H6	C1	H8	109.058
H7	C1	H8	106.978

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.555
2	C	0.047
3	N	-0.152
4	O	-0.527
5	H	0.430
6	H	0.214
7	H	0.185
8	H	0.185
9	H	0.172

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

	x	y	z	Total
	-0.554	0.115	0.000	0.566
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.359	-3.910	0.000
y	-3.910	-20.696	0.000
z	0.000	0.000	-24.722

Traceless
	x	y	z
x	0.350	-3.910	0.000
y	-3.910	2.845	0.000
z	0.000	0.000	-3.195

Polar
3z²-r²	-6.390
x²-y²	-1.663
xy	-3.910
xz	0.000
yz	0.000

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

	x	y	z
x	5.487	-1.243	0.000
y	-1.243	5.693	0.000
z	0.000	0.000	2.949

<r²> (average value of r²) Å²

<r²>	78.074
(<r²>)^1/2	8.836

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: B1B95/6-31G*

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: B1B95/6-31G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)