	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: mPW1PW91/STO-3G

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 mPW1PW91/STO-3G

	hartrees
Energy at 0K	-206.394938
Energy at 298.15K	-206.400745
Nuclear repulsion energy	114.573540

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 mPW1PW91/STO-3G

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	3776	3319	9.33
2	A	3537	3109	0.15
3	A	3425	3010	10.06
4	A	3344	2939	0.32
5	A	1771	1557	2.44
6	A	1674	1471	3.60
7	A	1578	1387	5.47
8	A	1549	1362	16.36
9	A	1347	1184	30.25
10	A	1245	1094	28.87
11	A	1192	1048	41.06
12	A	1001	879	0.67
13	A	561	493	4.98
14	A	313	275	2.28
15	A	3496	3073	0.01
16	A	1671	1469	6.87
17	A	1152	1012	0.29
18	A	927	815	17.93
19	A	469	412	76.56
20	A	284	249	0.01
21	A	180	158	0.08

Unscaled Zero Point Vibrational Energy (zpe) 17245.2 cm^-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 15156.8 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 mPW1PW91/STO-3G

A	B	C
1.42811	0.13655	0.12763

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

Geometric Data calculated at mPW1PW91/STO-3G

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/STO-3G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.238
2	C	-0.007
3	N	-0.143
4	O	-0.176
5	H	0.204
6	H	0.097
7	H	0.090
8	H	0.090
9	H	0.085

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

	x	y	z	Total
	0.034	0.177	0.000	0.180
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-1.632	-1.918	0.000
y	-1.918	3.134	0.000
z	0.000	0.000	-1.502

Traceless
	x	y	z
x	-2.448	-1.918	0.000
y	-1.918	4.701	0.000
z	0.000	0.000	-2.253

Polar
3z²-r²	-4.505
x²-y²	-4.766
xy	-1.918
xz	0.000
yz	0.000

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

	x	y	z
x	2.871	-1.290	0.000
y	-1.290	4.660	0.000
z	0.000	0.000	1.226

<r²> (average value of r²) Å²

<r²>	93.531
(<r²>)^1/2	9.671

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at mPW1PW91/STO-3G

	hartrees
Energy at 0K	-206.394972
Energy at 298.15K	-206.400724
HF Energy	-206.394972
Nuclear repulsion energy	117.297602

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 mPW1PW91/STO-3G

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'	3781	3323	7.98
2	A'	3541	3112	1.15
3	A'	3471	3051	12.35
4	A'	3347	2942	0.21
5	A'	1788	1571	0.09
6	A'	1672	1470	6.89
7	A'	1555	1367	7.16
8	A'	1513	1329	32.28
9	A'	1439	1264	28.23
10	A'	1225	1077	4.35
11	A'	1104	970	61.64
12	A'	993	873	3.35
13	A'	682	599	6.38
14	A'	283	249	0.69
15	A"	3500	3076	0.00
16	A"	1674	1471	7.29
17	A"	1141	1003	0.22
18	A"	869	764	8.61
19	A"	512	450	25.48
20	A"	392	344	41.47
21	A"	47	41	0.21

Unscaled Zero Point Vibrational Energy (zpe) 17263.9 cm^-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 15173.3 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 mPW1PW91/STO-3G

A	B	C
0.56402	0.20621	0.15544

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

Geometric Data calculated at mPW1PW91/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.468	0.488	0.000
C2	0.000	0.887	0.000
N3	1.058	0.093	0.000
O4	0.638	-1.289	0.000
H5	1.564	-1.727	0.000
H6	-1.561	-0.605	0.000
H7	-1.976	0.891	0.889
H8	-1.976	0.891	-0.889
H9	0.245	1.960	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5212	2.5562	2.7551	3.7546	1.0968	1.1002	1.1002	2.2581
C2	1.5212		1.3230	2.2677	3.0468	2.1599	2.1664	2.1664	1.1000
N3	2.5562	1.3230		1.4436	1.8892	2.7104	3.2602	3.2602	2.0365
O4	2.7551	2.2677	1.4436		1.0242	2.3034	3.5175	3.5175	3.2722
H5	3.7546	3.0468	1.8892	1.0242		3.3205	4.4914	4.4914	3.9162
H6	1.0968	2.1599	2.7104	2.3034	3.3205		1.7886	1.7886	3.1369
H7	1.1002	2.1664	3.2602	3.5175	4.4914	1.7886		1.7775	2.6197
H8	1.1002	2.1664	3.2602	3.5175	4.4914	1.7886	1.7775		2.6197
H9	2.2581	1.1000	2.0365	3.2722	3.9162	3.1369	2.6197	2.6197

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	N3	127.849		C1	C2	H9	118.078
C2	C1	H6	110.129		C2	C1	H7	110.444
C2	C1	H8	110.444		C2	N3	O4	110.028
N3	C2	H9	114.073		N3	O4	H5	98.484
H6	C1	H7	108.999		H6	C1	H8	108.999
H7	C1	H8	107.770

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/STO-3G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.245
2	C	-0.010
3	N	-0.144
4	O	-0.178
5	H	0.206
6	H	0.100
7	H	0.091
8	H	0.091
9	H	0.090

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

	x	y	z	Total
	-0.444	-0.247	0.000	0.508
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.477	-3.139	0.000
y	-3.139	-19.841	0.000
z	0.000	0.000	-22.610

Traceless
	x	y	z
x	-0.252	-3.139	0.000
y	-3.139	2.203	0.000
z	0.000	0.000	-1.951

Polar
3z²-r²	-3.902
x²-y²	-1.636
xy	-3.139
xz	0.000
yz	0.000

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

	x	y	z
x	3.333	-1.295	0.000
y	-1.295	3.952	0.000
z	0.000	0.000	1.225

<r²> (average value of r²) Å²

<r²>	79.929
(<r²>)^1/2	8.940