CCCBDB calculation results Page

using model chemistry: TPSSh/aug-cc-pVTZ

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/aug-cc-pVTZ

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

Geometric Data calculated at TPSSh/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at TPSSh/aug-cc-pVTZ

	hartrees
Energy at 0K	-209.225663
Energy at 298.15K	-209.231564
HF Energy	-209.225663
Nuclear repulsion energy	119.622480

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3792	3660	78.88
2	A'	3155	3045	10.06
3	A'	3138	3029	3.14
4	A'	3025	2920	14.46
5	A'	1717	1657	8.48
6	A'	1487	1435	13.75
7	A'	1405	1356	11.30
8	A'	1370	1322	25.55
9	A'	1335	1288	46.98
10	A'	1141	1102	9.74
11	A'	917	885	60.76
12	A'	895	864	88.11
13	A'	666	642	12.65
14	A'	302	291	1.38
15	A"	3071	2964	12.88
16	A"	1494	1442	7.85
17	A"	1062	1025	1.05
18	A"	862	832	14.79
19	A"	504	486	42.42
20	A"	403	389	67.64
21	A"	13	12	0.02

Unscaled Zero Point Vibrational Energy (zpe) 15875.2 cm^-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 15322.7 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/aug-cc-pVTZ

A	B	C
0.59645	0.21027	0.16006

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

Geometric Data calculated at TPSSh/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.448	0.490	0.000
C2	0.000	0.861	0.000
N3	1.017	0.092	0.000
O4	0.655	-1.275	0.000
H5	1.518	-1.707	0.000
H6	-1.584	-0.588	0.000
H7	-1.941	0.916	0.879
H8	-1.941	0.916	-0.879
H9	0.273	1.913	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4944	2.4963	2.7458	3.6908	1.0868	1.0939	1.0939	2.2324
C2	1.4944		1.2750	2.2345	2.9829	2.1469	2.1312	2.1312	1.0867
N3	2.4963	1.2750		1.4137	1.8669	2.6882	3.1933	3.1933	1.9675
O4	2.7458	2.2345	1.4137		0.9646	2.3427	3.5089	3.5089	3.2111
H5	3.6908	2.9829	1.8669	0.9646		3.2979	4.4286	4.4286	3.8280
H6	1.0868	2.1469	2.6882	2.3427	3.2979		1.7777	1.7777	3.1149
H7	1.0939	2.1312	3.1933	3.5089	4.4286	1.7777		1.7579	2.5819
H8	1.0939	2.1312	3.1933	3.5089	4.4286	1.7777	1.7579		2.5819
H9	2.2324	1.0867	1.9675	3.2111	3.8280	3.1149	2.5819	2.5819

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.513	C1	C2	H9	118.897
C2	C1	H6	111.586	C2	C1	H7	109.887
C2	C1	H8	109.887	C2	N3	O4	112.317
N3	C2	H9	112.590	N3	O4	H5	101.765
H6	C1	H7	109.215	H6	C1	H8	109.215
H7	C1	H8	106.932

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.142
2	C	-0.052
3	N	-0.374
4	O	-0.259
5	H	0.124
6	H	0.177
7	H	0.111
8	H	0.111
9	H	0.306

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

	x	y	z	Total
	-0.846	0.290	0.000	0.894
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	6.979	-1.128	0.000
y	-1.128	6.998	0.000
z	0.000	0.000	4.543

<r²> (average value of r²) Å²

<r²>	79.375
(<r²>)^1/2	8.909

	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/aug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)