CCCBDB calculation results Page

using model chemistry: LSDA/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 LSDA/6-311G**

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

Geometric Data calculated at LSDA/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at LSDA/6-311G**

	hartrees
Energy at 0K	-208.100614
Energy at 298.15K	-208.106613
HF Energy	-208.100614
Nuclear repulsion energy	120.847946

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 LSDA/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3751	3705	121.24
2	A'	3096	3057	3.51
3	A'	3079	3042	2.24
4	A'	2972	2935	7.04
5	A'	1710	1689	9.33
6	A'	1405	1387	28.00
7	A'	1338	1322	33.27
8	A'	1309	1293	31.43
9	A'	1280	1265	40.07
10	A'	1121	1107	7.74
11	A'	966	954	139.99
12	A'	918	907	29.35
13	A'	675	667	12.81
14	A'	320	316	1.62
15	A"	3032	2995	4.43
16	A"	1411	1393	14.87
17	A"	1009	997	0.07
18	A"	824	813	19.89
19	A"	525	519	55.88
20	A"	405	400	75.85
21	A"	56	55	0.04

Unscaled Zero Point Vibrational Energy (zpe) 15599.8 cm^-1
Scaled (by 0.9877) Zero Point Vibrational Energy (zpe) 15407.9 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 LSDA/6-311G**

A	B	C
0.60337	0.21779	0.16496

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

Geometric Data calculated at LSDA/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.421	0.473	0.000
C2	0.000	0.866	0.000
N3	1.006	0.084	0.000
O4	0.637	-1.248	0.000
H5	1.498	-1.698	0.000
H6	-1.514	-0.621	0.000
H7	-1.940	0.879	0.884
H8	-1.940	0.879	-0.884
H9	0.281	1.926	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4749	2.4587	2.6831	3.6377	1.0978	1.1026	1.1026	2.2382
C2	1.4749		1.2747	2.2081	2.9694	2.1222	2.1320	2.1320	1.0965
N3	2.4587	1.2747		1.3817	1.8480	2.6167	3.1772	3.1772	1.9802
O4	2.6831	2.2081	1.3817		0.9710	2.2405	3.4566	3.4566	3.1941
H5	3.6377	2.9694	1.8480	0.9710		3.1982	4.3864	4.3864	3.8229
H6	1.0978	2.1222	2.6167	2.2405	3.1982		1.7928	1.7928	3.1159
H7	1.1026	2.1320	3.1772	3.4566	4.3864	1.7928		1.7682	2.6095
H8	1.1026	2.1320	3.1772	3.4566	4.3864	1.7928	1.7682		2.6095
H9	2.2382	1.0965	1.9802	3.1941	3.8229	3.1159	2.6095	2.6095

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	126.654	C1	C2	H9	120.304
C2	C1	H6	110.298	C2	C1	H7	110.791
C2	C1	H8	110.791	C2	N3	O4	112.387
N3	C2	H9	113.042	N3	O4	H5	102.114
H6	C1	H7	109.127	H6	C1	H8	109.127
H7	C1	H8	106.617

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.446
2	C	-0.064
3	N	-0.129
4	O	-0.308
5	H	0.279
6	H	0.180
7	H	0.168
8	H	0.168
9	H	0.152

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

	x	y	z	Total
	-0.552	-0.058	0.000	0.555
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.048	-4.116	0.000
y	-4.116	-20.979	0.000
z	0.000	0.000	-25.298

Traceless
	x	y	z
x	0.091	-4.116	0.000
y	-4.116	3.194	0.000
z	0.000	0.000	-3.285

Polar
3z²-r²	-6.570
x²-y²	-2.069
xy	-4.116
xz	0.000
yz	0.000

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

	x	y	z
x	6.120	-1.251	0.000
y	-1.251	6.155	0.000
z	0.000	0.000	3.455

<r²> (average value of r²) Å²

<r²>	77.471
(<r²>)^1/2	8.802

	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: LSDA/6-311G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)