CCCBDB calculation results Page

using model chemistry: TPSSh/6-31G

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/6-31G

Rotational Constants (cm^-1) from geometry optimized at TPSSh/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at TPSSh/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at TPSSh/6-31G

	hartrees
Energy at 0K	-209.074371
Energy at 298.15K	-209.080179
HF Energy	-209.074371
Nuclear repulsion energy	117.836443

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3631	3494	33.14
2	A'	3195	3074	13.10
3	A'	3179	3058	4.91
4	A'	3045	2929	16.58
5	A'	1702	1638	5.42
6	A'	1527	1469	14.59
7	A'	1453	1398	16.18
8	A'	1378	1325	0.33
9	A'	1322	1272	70.42
10	A'	1161	1117	15.27
11	A'	940	904	22.03
12	A'	803	773	96.79
13	A'	657	632	18.53
14	A'	298	287	2.14
15	A"	3101	2984	18.53
16	A"	1543	1485	15.14
17	A"	1099	1057	0.24
18	A"	874	841	17.12
19	A"	487	469	44.63
20	A"	375	361	128.57
21	A"	6	6	0.25

Unscaled Zero Point Vibrational Energy (zpe) 15888.7 cm^-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 15286.6 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 TPSSh/6-31G

A	B	C
0.56370	0.20809	0.15641

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

Geometric Data calculated at TPSSh/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.447	0.495	0.000
C2	0.000	0.884	0.000
N3	1.038	0.113	0.000
O4	0.638	-1.309	0.000
H5	1.508	-1.761	0.000
H6	-1.559	-0.589	0.000
H7	-1.950	0.910	0.883
H8	-1.950	0.910	-0.883
H9	0.262	1.940	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4981	2.5144	2.7570	3.7179	1.0897	1.0972	1.0972	2.2373
C2	1.4981		1.2934	2.2838	3.0448	2.1445	2.1404	2.1404	1.0878
N3	2.5144	1.2934		1.4771	1.9320	2.6904	3.2161	3.2161	1.9852
O4	2.7570	2.2838	1.4771		0.9808	2.3118	3.5211	3.5211	3.2705
H5	3.7179	3.0448	1.9320	0.9808		3.2836	4.4577	4.4577	3.9052
H6	1.0897	2.1445	2.6904	2.3118	3.2836		1.7825	1.7825	3.1158
H7	1.0972	2.1404	3.2161	3.5211	4.4577	1.7825		1.7650	2.5943
H8	1.0972	2.1404	3.2161	3.5211	4.4577	1.7825	1.7650		2.5943
H9	2.2373	1.0878	1.9852	3.2705	3.9052	3.1158	2.5943	2.5943

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.366	C1	C2	H9	118.958
C2	C1	H6	110.944	C2	C1	H7	110.169
C2	C1	H8	110.169	C2	N3	O4	110.865
N3	C2	H9	112.676	N3	O4	H5	101.722
H6	C1	H7	109.188	H6	C1	H8	109.188
H7	C1	H8	107.095

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.504
2	C	0.038
3	N	-0.159
4	O	-0.517
5	H	0.394
6	H	0.214
7	H	0.175
8	H	0.175
9	H	0.185

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

	x	y	z	Total
	-0.710	0.458	0.000	0.845
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	5.584	-1.364	0.000
y	-1.364	6.037	0.000
z	0.000	0.000	2.726

<r²> (average value of r²) Å²

<r²>	80.418
(<r²>)^1/2	8.968

	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/6-31G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)