CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/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 PBEPBEultrafine/6-31G**

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

Geometric Data calculated at PBEPBEultrafine/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-31G**

	hartrees
Energy at 0K	-208.893556
Energy at 298.15K
HF Energy	-208.893556
Nuclear repulsion energy	118.910815

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3706	3655	57.21
2	A'	3116	3073	7.10
3	A'	3094	3051	8.17
4	A'	2983	2942	12.09
5	A'	1677	1654	5.93
6	A'	1442	1422	14.51
7	A'	1361	1342	20.10
8	A'	1335	1316	28.03
9	A'	1298	1280	43.53
10	A'	1115	1100	8.95
11	A'	913	900	141.37
12	A'	901	888	6.77
13	A'	661	651	11.64
14	A'	299	295	1.33
15	A"	3041	2999	11.24
16	A"	1448	1429	9.79
17	A"	1018	1004	0.03
18	A"	823	812	15.83
19	A"	501	495	42.90
20	A"	381	376	72.70
21	A"	10i	10i	0.12

Unscaled Zero Point Vibrational Energy (zpe) 15550.4 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 15337.3 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/6-31G**

A	B	C
0.59052	0.20811	0.15846

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

Geometric Data calculated at PBEPBEultrafine/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.452	0.497	0.000
C2	0.000	0.867	0.000
N3	1.027	0.084	0.000
O4	0.652	-1.280	0.000
H5	1.527	-1.711	0.000
H6	-1.584	-0.593	0.000
H7	-1.958	0.920	0.886
H8	-1.958	0.920	-0.886
H9	0.279	1.929	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4989	2.5136	2.7549	3.7086	1.0977	1.1040	1.1040	2.2467
C2	1.4989		1.2914	2.2446	2.9964	2.1542	2.1493	2.1493	1.0976
N3	2.5136	1.2914		1.4154	1.8634	2.6975	3.2236	3.2236	1.9903
O4	2.7549	2.2446	1.4154		0.9752	2.3397	3.5268	3.5268	3.2309
H5	3.7086	2.9964	1.8634	0.9752		3.3063	4.4555	4.4555	3.8476
H6	1.0977	2.1542	2.6975	2.3397	3.3063		1.7924	1.7924	3.1351
H7	1.1040	2.1493	3.2236	3.5268	4.4555	1.7924		1.7716	2.6086
H8	1.1040	2.1493	3.2236	3.5268	4.4555	1.7924	1.7716		2.6086
H9	2.2467	1.0976	1.9903	3.2309	3.8476	3.1351	2.6086	2.6086

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.387	C1	C2	H9	119.025
C2	C1	H6	111.184	C2	C1	H7	110.411
C2	C1	H8	110.411	C2	N3	O4	111.960
N3	C2	H9	112.588	N3	O4	H5	100.816
H6	C1	H7	109.000	H6	C1	H8	109.000
H7	C1	H8	106.715

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.418
2	C	0.084
3	N	-0.168
4	O	-0.402
5	H	0.331
6	H	0.164
7	H	0.144
8	H	0.144
9	H	0.122

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

	x	y	z	Total
	-0.578	0.034	0.000	0.579
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.461	-3.825	0.000
y	-3.825	-20.785	0.000
z	0.000	0.000	-24.832

Traceless
	x	y	z
x	0.347	-3.825	0.000
y	-3.825	2.862	0.000
z	0.000	0.000	-3.209

Polar
3z²-r²	-6.418
x²-y²	-1.677
xy	-3.825
xz	0.000
yz	0.000

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

	x	y	z
x	5.848	-1.314	0.000
y	-1.314	6.041	0.000
z	0.000	0.000	3.062

<r²> (average value of r²) Å²

<r²>	79.626
(<r²>)^1/2	8.923

	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/6-31G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)