CCCBDB calculation results Page

using model chemistry: B2PLYP/3-21G*

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 B2PLYP/3-21G*

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B2PLYP/3-21G*

	hartrees
Energy at 0K	-207.692542
Energy at 298.15K	-207.698366
HF Energy	-207.549469
Nuclear repulsion energy	117.755417

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 B2PLYP/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3507	3507	21.55
2	A'	3213	3213	3.17
3	A'	3183	3183	11.48
4	A'	3080	3080	9.87
5	A'	1662	1662	2.09
6	A'	1558	1558	13.97
7	A'	1467	1467	20.47
8	A'	1390	1390	0.54
9	A'	1330	1330	65.63
10	A'	1163	1163	20.14
11	A'	924	924	44.47
12	A'	873	873	42.99
13	A'	660	660	13.66
14	A'	318	318	2.37
15	A"	3128	3128	11.97
16	A"	1584	1584	13.85
17	A"	1125	1125	0.10
18	A"	885	885	14.57
19	A"	478	478	19.54
20	A"	336	336	129.69
21	A"	13	13	1.54

Unscaled Zero Point Vibrational Energy (zpe) 15938.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15938.0 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 B2PLYP/3-21G*

A	B	C
0.55136	0.21122	0.15721

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

Geometric Data calculated at B2PLYP/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.446	0.473	0.000
C2	0.000	0.891	0.000
N3	1.043	0.131	0.000
O4	0.630	-1.304	0.000
H5	1.524	-1.738	0.000
H6	-1.510	-0.613	0.000
H7	-1.953	0.871	0.885
H8	-1.953	0.871	-0.885
H9	0.230	1.951	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5051	2.5122	2.7323	3.7020	1.0876	1.0948	1.0948	2.2352
C2	1.5051		1.2906	2.2835	3.0383	2.1314	2.1444	2.1444	1.0855
N3	2.5122	1.2906		1.4932	1.9294	2.6595	3.2107	3.2107	1.9940
O4	2.7323	2.2835	1.4932		0.9936	2.2490	3.4909	3.4909	3.2802
H5	3.7020	3.0383	1.9294	0.9936		3.2360	4.4361	4.4361	3.9096
H6	1.0876	2.1314	2.6595	2.2490	3.2360		1.7835	1.7835	3.0995
H7	1.0948	2.1444	3.2107	3.4909	4.4361	1.7835		1.7690	2.5919
H8	1.0948	2.1444	3.2107	3.4909	4.4361	1.7835	1.7690		2.5919
H9	2.2352	1.0855	1.9940	3.2802	3.9096	3.0995	2.5919	2.5919

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.792	C1	C2	H9	118.372
C2	C1	H6	109.532	C2	C1	H7	110.139
C2	C1	H8	110.139	C2	N3	O4	110.016
N3	C2	H9	113.837	N3	O4	H5	99.810
H6	C1	H7	109.612	H6	C1	H8	109.612
H7	C1	H8	107.783

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.632
2	C	0.073
3	N	-0.237
4	O	-0.454
5	H	0.369
6	H	0.245
7	H	0.209
8	H	0.209
9	H	0.217

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

	x	y	z	Total
	-0.471	0.302	0.000	0.559
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.790	-3.916	0.000
y	-3.916	-20.973	0.000
z	0.000	0.000	-24.980

Traceless
	x	y	z
x	0.186	-3.916	0.000
y	-3.916	2.912	0.000
z	0.000	0.000	-3.099

Polar
3z²-r²	-6.197
x²-y²	-1.817
xy	-3.916
xz	0.000
yz	0.000

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

	x	y	z
x	5.092	-1.339	0.000
y	-1.339	5.615	0.000
z	0.000	0.000	2.413

<r²> (average value of r²) Å²

<r²>	80.045
(<r²>)^1/2	8.947

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All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: B2PLYP/3-21G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)