	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: PBEPBE/6-31G

19 10 17 12 22

States and conformations

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 PBEPBE/6-31G

	hartrees
Energy at 0K	-208.822595
Energy at 298.15K	-208.828476
Nuclear repulsion energy	114.716025

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 PBEPBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3530	3481	33.83
2	A	3099	3056	14.62
3	A	3070	3028	7.62
4	A	2979	2938	18.92
5	A	1639	1616	1.31
6	A	1477	1457	11.92
7	A	1413	1394	2.81
8	A	1380	1361	24.69
9	A	1243	1226	49.41
10	A	1141	1125	8.91
11	A	966	953	59.89
12	A	816	805	68.20
13	A	532	524	22.67
14	A	305	300	2.97
15	A	3043	3001	15.66
16	A	1479	1459	13.75
17	A	1066	1051	0.01
18	A	897	885	18.94
19	A	405	400	174.11
20	A	268	264	1.93
21	A	200	198	0.48

Unscaled Zero Point Vibrational Energy (zpe) 15473.3 cm^-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 15259.8 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 PBEPBE/6-31G

A	B	C
1.46117	0.13620	0.12759

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

Geometric Data calculated at PBEPBE/6-31G

Point Group is C_s

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.504
2	C	0.066
3	N	-0.167
4	O	-0.480
5	H	0.381
6	H	0.185
7	H	0.176
8	H	0.176
9	H	0.166

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

	x	y	z	Total
	-0.567	0.648	0.000	0.861
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.528	-2.349	0.000
y	-2.349	-18.071	0.000
z	0.000	0.000	-25.058

Traceless
	x	y	z
x	-3.963	-2.349	0.000
y	-2.349	7.222	0.000
z	0.000	0.000	-3.259

Polar
3z²-r²	-6.517
x²-y²	-7.457
xy	-2.349
xz	0.000
yz	0.000

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

	x	y	z
x	5.261	-1.573	0.000
y	-1.573	7.153	0.000
z	0.000	0.000	2.760

<r²> (average value of r²) Å²

<r²>	94.638
(<r²>)^1/2	9.728

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at PBEPBE/6-31G

	hartrees
Energy at 0K	-208.822861
Energy at 298.15K
HF Energy	-208.822861
Nuclear repulsion energy	117.250389

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 PBEPBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3538	3489	31.26
2	A'	3130	3087	7.17
3	A'	3108	3065	7.63
4	A'	2983	2942	12.97
5	A'	1651	1629	3.81
6	A'	1473	1453	16.45
7	A'	1400	1380	21.28
8	A'	1336	1318	0.40
9	A'	1289	1271	68.90
10	A'	1131	1115	13.23
11	A'	924	911	26.13
12	A'	784	774	98.38
13	A'	645	636	19.49
14	A'	293	289	2.17
15	A"	3044	3002	13.22
16	A"	1488	1467	16.65
17	A"	1058	1043	0.00
18	A"	839	827	19.42
19	A"	485	478	46.31
20	A"	368	363	114.98
21	A"	31i	30i	0.25

Unscaled Zero Point Vibrational Energy (zpe) 15467.6 cm^-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 15254.1 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 PBEPBE/6-31G

A	B	C
0.56130	0.20553	0.15483

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

Geometric Data calculated at PBEPBE/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.449	0.508	0.000
C2	0.000	0.886	0.000
N3	1.043	0.107	0.000
O4	0.637	-1.320	0.000
H5	1.519	-1.767	0.000
H6	-1.571	-0.584	0.000
H7	-1.958	0.927	0.888
H8	-1.958	0.927	-0.888
H9	0.273	1.949	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4980	2.5241	2.7740	3.7394	1.0983	1.1056	1.1056	2.2454
C2	1.4980		1.3015	2.2965	3.0567	2.1512	2.1499	2.1499	1.0972
N3	2.5241	1.3015		1.4839	1.9333	2.7031	3.2346	3.2346	1.9963
O4	2.7740	2.2965	1.4839		0.9884	2.3272	3.5456	3.5456	3.2894
H5	3.7394	3.0567	1.9333	0.9884		3.3081	4.4867	4.4867	3.9190
H6	1.0983	2.1512	2.7031	2.3272	3.3081		1.7948	1.7948	3.1324
H7	1.1056	2.1499	3.2346	3.5456	4.4867	1.7948		1.7754	2.6087
H8	1.1056	2.1499	3.2346	3.5456	4.4867	1.7948	1.7754		2.6087
H9	2.2454	1.0972	1.9963	3.2894	3.9190	3.1324	2.6087	2.6087

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	N3	128.607		C1	C2	H9	119.006
C2	C1	H6	110.964		C2	C1	H7	110.425
C2	C1	H8	110.425		C2	N3	O4	110.901
N3	C2	H9	112.387		N3	O4	H5	100.982
H6	C1	H7	109.049		H6	C1	H8	109.049
H7	C1	H8	106.821

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.512
2	C	0.030
3	N	-0.153
4	O	-0.487
5	H	0.384
6	H	0.210
7	H	0.177
8	H	0.177
9	H	0.174

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

	x	y	z	Total
	-0.678	0.360	0.000	0.767
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.722	-4.150	0.000
y	-4.150	-20.878	0.000
z	0.000	0.000	-25.097

Traceless
	x	y	z
x	0.265	-4.150	0.000
y	-4.150	3.031	0.000
z	0.000	0.000	-3.296

Polar
3z²-r²	-6.592
x²-y²	-1.844
xy	-4.150
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	-1.391	0.000
y	-1.391	6.145	0.000
z	0.000	0.000	2.758

<r²> (average value of r²) Å²

<r²>	81.114
(<r²>)^1/2	9.006