	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/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 PBEPBE/STO-3G

	hartrees
Energy at 0K	-206.184486
Energy at 298.15K	-206.190185
Nuclear repulsion energy	113.267448

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/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	3556	3249	12.29
2	A	3417	3122	0.02
3	A	3301	3016	9.99
4	A	3228	2949	1.19
5	A	1664	1520	5.00
6	A	1608	1469	1.14
7	A	1518	1386	2.92
8	A	1483	1355	14.30
9	A	1279	1168	31.47
10	A	1194	1091	19.42
11	A	1132	1034	46.96
12	A	963	880	0.88
13	A	537	491	4.84
14	A	300	274	2.52
15	A	3370	3079	0.36
16	A	1619	1479	6.76
17	A	1104	1009	0.56
18	A	868	793	16.44
19	A	485	443	67.07
20	A	263	240	0.20
21	A	181	166	0.10

Unscaled Zero Point Vibrational Energy (zpe) 16535.2 cm^-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 15106.5 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 PBEPBE/STO-3G

A	B	C
1.37773	0.13415	0.12518

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

Geometric Data calculated at PBEPBE/STO-3G

Point Group is C_s

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.239
2	C	-0.023
3	N	-0.144
4	O	-0.146
5	H	0.196
6	H	0.096
7	H	0.089
8	H	0.089
9	H	0.081

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

	x	y	z	Total
	0.153	0.037	0.000	0.158
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.419	-2.074	0.000
y	-2.074	-17.920	0.000
z	0.000	0.000	-22.673

Traceless
	x	y	z
x	-2.123	-2.074	0.000
y	-2.074	4.626	0.000
z	0.000	0.000	-2.503

Polar
3z²-r²	-5.006
x²-y²	-4.499
xy	-2.074
xz	0.000
yz	0.000

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

	x	y	z
x	3.074	-1.426	0.000
y	-1.426	4.841	0.000
z	0.000	0.000	1.247

<r²> (average value of r²) Å²

<r²>	94.999
(<r²>)^1/2	9.747

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at PBEPBE/STO-3G

	hartrees
Energy at 0K	-206.184947
Energy at 298.15K	-206.190555
HF Energy	-206.184947
Nuclear repulsion energy	115.962959

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/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'	3563	3255	11.51
2	A'	3419	3123	0.57
3	A'	3358	3068	10.66
4	A'	3231	2951	0.42
5	A'	1675	1530	0.54
6	A'	1615	1475	5.90
7	A'	1496	1366	6.28
8	A'	1438	1314	26.64
9	A'	1372	1253	29.96
10	A'	1178	1076	4.13
11	A'	1044	954	60.48
12	A'	952	870	3.63
13	A'	656	599	5.56
14	A'	267	244	0.61
15	A"	3375	3084	0.23
16	A"	1622	1482	6.85
17	A"	1092	997	0.37
18	A"	806	736	12.87
19	A"	510	466	27.47
20	A"	376	344	27.09
21	A"	35	32	0.23

Unscaled Zero Point Vibrational Energy (zpe) 16539.4 cm^-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 15110.4 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 PBEPBE/STO-3G

A	B	C
0.54893	0.20266	0.15234

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

Geometric Data calculated at PBEPBE/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.476	0.500	0.000
C2	0.000	0.899	0.000
N3	1.077	0.091	0.000
O4	0.630	-1.307	0.000
H5	1.574	-1.749	0.000
H6	-1.568	-0.602	0.000
H7	-1.991	0.903	0.895
H8	-1.991	0.903	-0.895
H9	0.255	1.977	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5288	2.5851	2.7746	3.7892	1.1058	1.1092	1.1092	2.2757
C2	1.5288		1.3461	2.2943	3.0804	2.1703	2.1834	2.1834	1.1081
N3	2.5851	1.3461		1.4682	1.9063	2.7337	3.2978	3.2978	2.0572
O4	2.7746	2.2943	1.4682		1.0425	2.3076	3.5439	3.5439	3.3058
H5	3.7892	3.0804	1.9063	1.0425		3.3443	4.5331	4.5331	3.9528
H6	1.1058	2.1703	2.7337	2.3076	3.3443		1.8023	1.8023	3.1584
H7	1.1092	2.1834	3.2978	3.5439	4.5331	1.8023		1.7906	2.6460
H8	1.1092	2.1834	3.2978	3.5439	4.5331	1.8023	1.7906		2.6460
H9	2.2757	1.1081	2.0572	3.3058	3.9528	3.1584	2.6460	2.6460

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	N3	127.995		C1	C2	H9	118.445
C2	C1	H6	109.892		C2	C1	H7	110.714
C2	C1	H8	110.714		C2	N3	O4	109.143
N3	C2	H9	113.559		N3	O4	H5	97.349
H6	C1	H7	108.915		H6	C1	H8	108.915
H7	C1	H8	107.630

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.245
2	C	-0.026
3	N	-0.144
4	O	-0.147
5	H	0.198
6	H	0.097
7	H	0.090
8	H	0.090
9	H	0.087

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

	x	y	z	Total
	-0.403	-0.422	0.000	0.583
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.444	-3.116	0.000
y	-3.116	-19.645	0.000
z	0.000	0.000	-22.661

Traceless
	x	y	z
x	-0.291	-3.116	0.000
y	-3.116	2.408	0.000
z	0.000	0.000	-2.117

Polar
3z²-r²	-4.233
x²-y²	-1.799
xy	-3.116
xz	0.000
yz	0.000

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

	x	y	z
x	3.487	-1.329	0.000
y	-1.329	4.134	0.000
z	0.000	0.000	1.245

<r²> (average value of r²) Å²

<r²>	81.203
(<r²>)^1/2	9.011