CCCBDB calculation results Page

using model chemistry: B2PLYP/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 B2PLYP/6-31G

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B2PLYP/6-31G

	hartrees
Energy at 0K	-208.776610
Energy at 298.15K
HF Energy	-208.630270
Nuclear repulsion energy	117.665940

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3667	3667	43.91
2	A'	3211	3211	10.32
3	A'	3196	3196	4.55
4	A'	3068	3068	13.84
5	A'	1700	1700	3.94
6	A'	1539	1539	13.90
7	A'	1471	1471	15.86
8	A'	1391	1391	0.37
9	A'	1325	1325	69.71
10	A'	1173	1173	17.43
11	A'	946	946	20.64
12	A'	789	789	81.38
13	A'	658	658	22.05
14	A'	308	308	2.30
15	A"	3126	3126	16.09
16	A"	1555	1555	15.24
17	A"	1119	1119	0.18
18	A"	883	883	13.29
19	A"	481	481	39.08
20	A"	370	370	143.74
21	A"	50i	50i	0.27

Unscaled Zero Point Vibrational Energy (zpe) 15963.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15963.0 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/6-31G

A	B	C
0.56212	0.20719	0.15579

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

Geometric Data calculated at B2PLYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.449	0.498	0.000
C2	0.000	0.886	0.000
N3	1.039	0.113	0.000
O4	0.640	-1.313	0.000
H5	1.505	-1.767	0.000
H6	-1.562	-0.586	0.000
H7	-1.951	0.911	0.883
H8	-1.951	0.911	-0.883
H9	0.260	1.941	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5000	2.5179	2.7647	3.7226	1.0894	1.0964	1.0964	2.2373
C2	1.5000		1.2948	2.2901	3.0500	2.1457	2.1415	2.1415	1.0874
N3	2.5179	1.2948		1.4817	1.9375	2.6936	3.2183	3.2183	1.9870
O4	2.7647	2.2901	1.4817		0.9771	2.3188	3.5270	3.5270	3.2767
H5	3.7226	3.0500	1.9375	0.9771		3.2867	4.4606	4.4606	3.9120
H6	1.0894	2.1457	2.6936	2.3188	3.2867		1.7808	1.7808	3.1155
H7	1.0964	2.1415	3.2183	3.5270	4.4606	1.7808		1.7656	2.5943
H8	1.0964	2.1415	3.2183	3.5270	4.4606	1.7808	1.7656		2.5943
H9	2.2373	1.0874	1.9870	3.2767	3.9120	3.1155	2.5943	2.5943

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.415	C1	C2	H9	118.827
C2	C1	H6	110.924	C2	C1	H7	110.171
C2	C1	H8	110.171	C2	N3	O4	110.961
N3	C2	H9	112.758	N3	O4	H5	102.036
H6	C1	H7	109.116	H6	C1	H8	109.116
H7	C1	H8	107.259

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.473
2	C	0.053
3	N	-0.137
4	O	-0.533
5	H	0.394
6	H	0.203
7	H	0.162
8	H	0.162
9	H	0.169

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

	x	y	z	Total
	-0.682	0.517	0.000	0.856
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.146	-4.156	0.000
y	-4.156	-21.229	0.000
z	0.000	0.000	-25.246

Traceless
	x	y	z
x	0.092	-4.156	0.000
y	-4.156	2.967	0.000
z	0.000	0.000	-3.059

Polar
3z²-r²	-6.117
x²-y²	-1.917
xy	-4.156
xz	0.000
yz	0.000

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

	x	y	z
x	5.390	-1.323	0.000
y	-1.323	5.935	0.000
z	0.000	0.000	2.689

<r²> (average value of r²) Å²

<r²>	80.849
(<r²>)^1/2	8.992

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All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: B2PLYP/6-31G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)