CCCBDB calculation results Page

using model chemistry: TPSSh/3-21G

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	CS cis	¹A^'

State

Conformation

minimum conformation

conformer description

state description

yes

CS cis

¹A^'

Conformer 1 (CS trans)

Jump to S1C2

Vibrational Frequencies calculated at TPSSh/3-21G

Rotational Constants (cm^-1) from geometry optimized at TPSSh/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at TPSSh/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at TPSSh/3-21G

	hartrees
Energy at 0K	-207.985668
Energy at 298.15K	-207.991459
HF Energy	-207.985668
Nuclear repulsion energy	117.678270

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 TPSSh/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3478	3369	17.18
2	A'	3181	3081	5.19
3	A'	3151	3052	12.13
4	A'	3042	2947	12.15
5	A'	1655	1604	2.32
6	A'	1536	1488	14.70
7	A'	1443	1398	20.87
8	A'	1368	1325	0.66
9	A'	1321	1280	68.35
10	A'	1147	1111	17.12
11	A'	916	888	58.99
12	A'	882	854	40.58
13	A'	651	631	13.13
14	A'	302	293	2.20
15	A"	3087	2990	14.34
16	A"	1561	1512	14.21
17	A"	1097	1063	0.11
18	A"	866	839	19.75
19	A"	478	463	21.92
20	A"	336	325	119.70
21	A"	11	10	1.59

Unscaled Zero Point Vibrational Energy (zpe) 15754.0 cm^-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 15262.4 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 TPSSh/3-21G

A	B	C
0.55069	0.21129	0.15721

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

Geometric Data calculated at TPSSh/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.445	0.473	0.000
C2	0.000	0.890	0.000
N3	1.045	0.129	0.000
O4	0.627	-1.304	0.000
H5	1.527	-1.737	0.000
H6	-1.513	-0.616	0.000
H7	-1.954	0.875	0.887
H8	-1.954	0.875	-0.887
H9	0.234	1.953	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5044	2.5141	2.7296	3.7034	1.0908	1.0987	1.0987	2.2387
C2	1.5044		1.2927	2.2814	3.0380	2.1350	2.1462	2.1462	1.0886
N3	2.5141	1.2927		1.4925	1.9269	2.6650	3.2156	3.2156	1.9962
O4	2.7296	2.2814	1.4925		0.9985	2.2484	3.4925	3.4925	3.2804
H5	3.7034	3.0380	1.9269	0.9985		3.2403	4.4414	4.4414	3.9096
H6	1.0908	2.1350	2.6650	2.2484	3.2403		1.7898	1.7898	3.1071
H7	1.0987	2.1462	3.2156	3.4925	4.4414	1.7898		1.7732	2.5957
H8	1.0987	2.1462	3.2156	3.4925	4.4414	1.7898	1.7732		2.5957
H9	2.2387	1.0886	1.9962	3.2804	3.9096	3.1071	2.5957	2.5957

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.850	C1	C2	H9	118.512
C2	C1	H6	109.683	C2	C1	H7	110.098
C2	C1	H8	110.098	C2	N3	O4	109.783
N3	C2	H9	113.638	N3	O4	H5	99.432
H6	C1	H7	109.666	H6	C1	H8	109.666
H7	C1	H8	107.601

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.665
2	C	0.056
3	N	-0.256
4	O	-0.442
5	H	0.371
6	H	0.256
7	H	0.223
8	H	0.223
9	H	0.235

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

	x	y	z	Total
	-0.520	0.258	0.000	0.580
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	5.312	-1.380	0.000
y	-1.380	5.753	0.000
z	0.000	0.000	2.460

<r²> (average value of r²) Å²

<r²>	79.945
(<r²>)^1/2	8.941

	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: TPSSh/3-21G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)