CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/6-311G*

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/6-311G*

Rotational Constants (cm^-1) from geometry optimized at PBEPBEultrafine/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBEultrafine/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-311G*

	hartrees
Energy at 0K	-208.934683
Energy at 298.15K
HF Energy	-208.934683
Nuclear repulsion energy	119.087581

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3681	3643	51.35
2	A'	3099	3066	9.93
3	A'	3076	3044	8.02
4	A'	2970	2939	15.47
5	A'	1677	1660	7.40
6	A'	1450	1435	25.01
7	A'	1370	1356	33.47
8	A'	1354	1340	25.40
9	A'	1306	1292	33.45
10	A'	1117	1105	8.03
11	A'	906	897	73.89
12	A'	890	881	77.91
13	A'	661	654	12.89
14	A'	299	296	1.45
15	A"	3018	2987	15.98
16	A"	1455	1440	12.39
17	A"	1025	1015	0.14
18	A"	823	814	19.27
19	A"	511	505	57.15
20	A"	391	387	79.67
21	A"	20i	20i	0.11

Unscaled Zero Point Vibrational Energy (zpe) 15528.5 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 15367.0 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 PBEPBEultrafine/6-311G*

A	B	C
0.59264	0.20846	0.15880

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

Geometric Data calculated at PBEPBEultrafine/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.450	0.497	0.000
C2	0.000	0.866	0.000
N3	1.023	0.086	0.000
O4	0.655	-1.279	0.000
H5	1.522	-1.718	0.000
H6	-1.586	-0.590	0.000
H7	-1.957	0.919	0.884
H8	-1.957	0.919	-0.884
H9	0.283	1.925	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4966	2.5070	2.7545	3.7071	1.0958	1.1028	1.1028	2.2458
C2	1.4966		1.2858	2.2428	2.9986	2.1528	2.1478	2.1478	1.0967
N3	2.5070	1.2858		1.4145	1.8721	2.6948	3.2174	3.2174	1.9823
O4	2.7545	2.2428	1.4145		0.9721	2.3439	3.5261	3.5261	3.2263
H5	3.7071	2.9986	1.8721	0.9721		3.3062	4.4539	4.4539	3.8483
H6	1.0958	2.1528	2.6948	2.3439	3.3062		1.7882	1.7882	3.1337
H7	1.1028	2.1478	3.2174	3.5261	4.4539	1.7882		1.7687	2.6094
H8	1.1028	2.1478	3.2174	3.5261	4.4539	1.7882	1.7687		2.6094
H9	2.2458	1.0967	1.9823	3.2263	3.8483	3.1337	2.6094	2.6094

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.433	C1	C2	H9	119.194
C2	C1	H6	111.349	C2	C1	H7	110.522
C2	C1	H8	110.522	C2	N3	O4	112.225
N3	C2	H9	112.373	N3	O4	H5	101.723
H6	C1	H7	108.845	H6	C1	H8	108.845
H7	C1	H8	106.620

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.706
2	C	-0.050
3	N	-0.107
4	O	-0.468
5	H	0.401
6	H	0.257
7	H	0.232
8	H	0.232
9	H	0.208

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

	x	y	z	Total
	-0.490	0.067	0.000	0.494
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.917	-4.067	0.000
y	-4.067	-21.113	0.000
z	0.000	0.000	-25.336

Traceless
	x	y	z
x	0.307	-4.067	0.000
y	-4.067	3.014	0.000
z	0.000	0.000	-3.321

Polar
3z²-r²	-6.642
x²-y²	-1.804
xy	-4.067
xz	0.000
yz	0.000

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

	x	y	z
x	6.100	-1.313	0.000
y	-1.313	6.216	0.000
z	0.000	0.000	3.347

<r²> (average value of r²) Å²

<r²>	79.769
(<r²>)^1/2	8.931

	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/6-311G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)