CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/TZVP

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 PBEPBEultrafine/TZVP

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

Geometric Data calculated at PBEPBEultrafine/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at PBEPBEultrafine/TZVP

	hartrees
Energy at 0K	-208.966876
Energy at 298.15K
HF Energy	-208.966876
Nuclear repulsion energy	118.980234

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 PBEPBEultrafine/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3708	3666	77.62
2	A'	3098	3063	6.47
3	A'	3076	3041	4.88
4	A'	2972	2938	10.84
5	A'	1667	1648	8.52
6	A'	1430	1413	18.39
7	A'	1353	1337	19.28
8	A'	1326	1311	19.62
9	A'	1295	1281	52.19
10	A'	1108	1095	8.42
11	A'	900	890	41.71
12	A'	867	857	113.63
13	A'	658	651	12.10
14	A'	296	293	1.48
15	A"	3022	2988	9.62
16	A"	1436	1420	12.60
17	A"	1021	1009	0.50
18	A"	831	821	18.67
19	A"	503	497	49.53
20	A"	390	385	76.85
21	A"	20i	19i	0.02

Unscaled Zero Point Vibrational Energy (zpe) 15467.6 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 15291.2 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 PBEPBEultrafine/TZVP

A	B	C
0.59255	0.20775	0.15837

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

Geometric Data calculated at PBEPBEultrafine/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.450	0.502	0.000
C2	0.000	0.864	0.000
N3	1.021	0.087	0.000
O4	0.654	-1.287	0.000
H5	1.528	-1.714	0.000
H6	-1.594	-0.583	0.000
H7	-1.949	0.931	0.884
H8	-1.949	0.931	-0.884
H9	0.284	1.922	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4948	2.5063	2.7621	3.7124	1.0952	1.1017	1.1017	2.2411
C2	1.4948		1.2836	2.2485	2.9972	2.1537	2.1411	2.1411	1.0953
N3	2.5063	1.2836		1.4221	1.8710	2.7004	3.2120	3.2120	1.9782
O4	2.7621	2.2485	1.4221		0.9727	2.3560	3.5321	3.5321	3.2306
H5	3.7124	2.9972	1.8710	0.9727		3.3209	4.4572	4.4572	3.8435
H6	1.0952	2.1537	2.7004	2.3560	3.3209		1.7889	1.7889	3.1314
H7	1.1017	2.1411	3.2120	3.5321	4.4572	1.7889		1.7679	2.5977
H8	1.1017	2.1411	3.2120	3.5321	4.4572	1.7889	1.7679		2.5977
H9	2.2411	1.0953	1.9782	3.2306	3.8435	3.1314	2.5977	2.5977

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.708	C1	C2	H9	119.019
C2	C1	H6	111.585	C2	C1	H7	110.177
C2	C1	H8	110.177	C2	N3	O4	112.303
N3	C2	H9	112.273	N3	O4	H5	101.084
H6	C1	H7	109.031	H6	C1	H8	109.031
H7	C1	H8	106.705

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.368
2	C	-0.153
3	N	-0.035
4	O	-0.296
5	H	0.282
6	H	0.164
7	H	0.136
8	H	0.136
9	H	0.135

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

	x	y	z	Total
	-0.729	0.189	0.000	0.753
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.305	-4.001	0.000
y	-4.001	-21.485	0.000
z	0.000	0.000	-25.540

Traceless
	x	y	z
x	0.208	-4.001	0.000
y	-4.001	2.937	0.000
z	0.000	0.000	-3.145

Polar
3z²-r²	-6.289
x²-y²	-1.820
xy	-4.001
xz	0.000
yz	0.000

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

	x	y	z
x	6.532	-1.308	0.000
y	-1.308	6.623	0.000
z	0.000	0.000	3.938

<r²> (average value of r²) Å²

<r²>	80.109
(<r²>)^1/2	8.950

	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: PBEPBEultrafine/TZVP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)