	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: mPW1PW91/3-21G*

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 mPW1PW91/3-21G*

	hartrees
Energy at 0K	-207.918917
Energy at 298.15K	-207.924871
Nuclear repulsion energy	115.645365

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 mPW1PW91/3-21G*

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	3572	3392	33.12
2	A	3181	3020	10.26
3	A	3161	3002	2.29
4	A	3070	2916	11.26
5	A	1704	1618	2.71
6	A	1542	1464	12.06
7	A	1461	1387	9.19
8	A	1424	1352	31.58
9	A	1290	1225	49.59
10	A	1167	1108	10.54
11	A	1014	963	92.29
12	A	916	870	12.31
13	A	549	522	15.37
14	A	312	296	2.51
15	A	3128	2970	9.95
16	A	1550	1472	14.79
17	A	1115	1059	0.01
18	A	939	892	27.19
19	A	367	349	161.91
20	A	279	265	6.81
21	A	205	195	0.77

Unscaled Zero Point Vibrational Energy (zpe) 15972.0 cm^-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 15167.0 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 mPW1PW91/3-21G*

A	B	C
1.48319	0.13838	0.12965

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

Geometric Data calculated at mPW1PW91/3-21G*

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.694
2	C	0.068
3	N	-0.256
4	O	-0.461
5	H	0.380
6	H	0.249
7	H	0.238
8	H	0.238
9	H	0.237

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

	x	y	z	Total
	-0.481	0.540	0.000	0.723
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.099	-2.169	0.000
y	-2.169	-17.839	0.000
z	0.000	0.000	-24.816

Traceless
	x	y	z
x	-3.771	-2.169	0.000
y	-2.169	7.118	0.000
z	0.000	0.000	-3.347

Polar
3z²-r²	-6.694
x²-y²	-7.260
xy	-2.169
xz	0.000
yz	0.000

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

	x	y	z
x	4.632	-1.435	0.000
y	-1.435	6.532	0.000
z	0.000	0.000	2.432

<r²> (average value of r²) Å²

<r²>	93.156
(<r²>)^1/2	9.652

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at mPW1PW91/3-21G*

	hartrees
Energy at 0K	-207.920402
Energy at 298.15K	-207.926332
HF Energy	-207.920402
Nuclear repulsion energy	118.534808

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 mPW1PW91/3-21G*

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'	3578	3398	33.20
2	A'	3216	3054	2.72
3	A'	3187	3026	10.26
4	A'	3075	2920	8.13
5	A'	1713	1627	3.43
6	A'	1538	1460	17.99
7	A'	1451	1378	29.42
8	A'	1387	1317	1.37
9	A'	1349	1281	72.36
10	A'	1163	1104	17.19
11	A'	943	896	80.00
12	A'	913	867	27.91
13	A'	673	639	12.87
14	A'	313	297	2.43
15	A"	3128	2970	8.82
16	A"	1561	1483	17.78
17	A"	1111	1055	0.00
18	A"	888	843	18.90
19	A"	492	467	23.39
20	A"	356	338	132.97
21	A"	43	41	0.87

Unscaled Zero Point Vibrational Energy (zpe) 16037.9 cm^-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 15229.6 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 mPW1PW91/3-21G*

A	B	C
0.56386	0.21302	0.15921

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

Geometric Data calculated at mPW1PW91/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.438	0.473	0.000
C2	0.000	0.882	0.000
N3	1.033	0.122	0.000
O4	0.631	-1.292	0.000
H5	1.518	-1.731	0.000
H6	-1.513	-0.613	0.000
H7	-1.946	0.875	0.884
H8	-1.946	0.875	-0.884
H9	0.235	1.943	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4956	2.4962	2.7197	3.6876	1.0888	1.0962	1.0962	2.2278
C2	1.4956		1.2828	2.2639	3.0223	2.1275	2.1375	2.1375	1.0864
N3	2.4962	1.2828		1.4696	1.9152	2.6500	3.1976	3.1976	1.9882
O4	2.7197	2.2639	1.4696		0.9899	2.2488	3.4814	3.4814	3.2589
H5	3.6876	3.0223	1.9152	0.9899		3.2307	4.4245	4.4245	3.8914
H6	1.0888	2.1275	2.6500	2.2488	3.2307		1.7849	1.7849	3.0971
H7	1.0962	2.1375	3.1976	3.4814	4.4245	1.7849		1.7687	2.5846
H8	1.0962	2.1375	3.1976	3.4814	4.4245	1.7849	1.7687		2.5846
H9	2.2278	1.0864	1.9882	3.2589	3.8914	3.0971	2.5846	2.5846

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	N3	127.745		C1	C2	H9	118.405
C2	C1	H6	109.819		C2	C1	H7	110.167
C2	C1	H8	110.167		C2	N3	O4	110.490
N3	C2	H9	113.850		N3	O4	H5	100.456
H6	C1	H7	109.549		H6	C1	H8	109.549
H7	C1	H8	107.554

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.711
2	C	0.057
3	N	-0.255
4	O	-0.464
5	H	0.383
6	H	0.270
7	H	0.237
8	H	0.237
9	H	0.245

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

	x	y	z	Total
	-0.518	0.254	0.000	0.577
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.403	-4.038	0.000
y	-4.038	-20.564	0.000
z	0.000	0.000	-24.845

Traceless
	x	y	z
x	0.302	-4.038	0.000
y	-4.038	3.060	0.000
z	0.000	0.000	-3.361

Polar
3z²-r²	-6.723
x²-y²	-1.839
xy	-4.038
xz	0.000
yz	0.000

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

	x	y	z
x	5.146	-1.345	0.000
y	-1.345	5.567	0.000
z	0.000	0.000	2.432

<r²> (average value of r²) Å²

<r²>	79.123
(<r²>)^1/2	8.895