CCCBDB calculation results Page

using model chemistry: M06-2X/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 M06-2X/6-31G**

Rotational Constants (cm^-1) from geometry optimized at M06-2X/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at M06-2X/6-31G**

	hartrees
Energy at 0K	-209.041304
Energy at 298.15K
HF Energy	-209.041304
Nuclear repulsion energy	120.294610

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 M06-2X/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3897	3703	94.92
2	A'	3213	3054	7.99
3	A'	3199	3040	5.69
4	A'	3074	2921	9.08
5	A'	1809	1719	7.66
6	A'	1496	1422	15.37
7	A'	1423	1353	22.98
8	A'	1400	1330	47.82
9	A'	1359	1292	32.20
10	A'	1162	1105	10.22
11	A'	1007	957	128.58
12	A'	935	889	5.00
13	A'	688	654	12.48
14	A'	336	319	1.46
15	A"	3137	2981	9.74
16	A"	1500	1426	10.48
17	A"	1075	1022	0.47
18	A"	885	841	11.41
19	A"	514	488	53.26
20	A"	417	396	85.54
21	A"	99i	94i	0.02

Unscaled Zero Point Vibrational Energy (zpe) 16213.6 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 15409.4 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 M06-2X/6-31G**

A	B	C
0.60000	0.21374	0.16234

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

Geometric Data calculated at M06-2X/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.445	0.471	0.000
C2	0.000	0.861	0.000
N3	1.014	0.092	0.000
O4	0.656	-1.252	0.000
H5	1.511	-1.696	0.000
H6	-1.560	-0.611	0.000
H7	-1.943	0.887	0.881
H8	-1.943	0.887	-0.881
H9	0.260	1.918	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4969	2.4881	2.7173	3.6649	1.0881	1.0940	1.0940	2.2364
C2	1.4969		1.2728	2.2129	2.9700	2.1449	2.1337	2.1337	1.0882
N3	2.4881	1.2728		1.3909	1.8555	2.6680	3.1863	3.1863	1.9756
O4	2.7173	2.2129	1.3909		0.9630	2.3066	3.4796	3.4796	3.1948
H5	3.6649	2.9700	1.8555	0.9630		3.2564	4.4019	4.4019	3.8241
H6	1.0881	2.1449	2.6680	2.3066	3.2564		1.7796	1.7796	3.1157
H7	1.0940	2.1337	3.1863	3.4796	4.4019	1.7796		1.7614	2.5871
H8	1.0940	2.1337	3.1863	3.4796	4.4019	1.7796	1.7614		2.5871
H9	2.2364	1.0882	1.9756	3.1948	3.8241	3.1157	2.5871	2.5871

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.695	C1	C2	H9	118.938
C2	C1	H6	111.163	C2	C1	H7	109.901
C2	C1	H8	109.901	C2	N3	O4	112.276
N3	C2	H9	113.367	N3	O4	H5	102.516
H6	C1	H7	109.282	H6	C1	H8	109.282
H7	C1	H8	107.224

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.420
2	C	0.082
3	N	-0.157
4	O	-0.462
5	H	0.355
6	H	0.173
7	H	0.146
8	H	0.146
9	H	0.137

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

	x	y	z	Total
	-0.574	0.139	0.000	0.590
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.542	-3.915	0.000
y	-3.915	-20.850	0.000
z	0.000	0.000	-24.890

Traceless
	x	y	z
x	0.328	-3.915	0.000
y	-3.915	2.866	0.000
z	0.000	0.000	-3.194

Polar
3z²-r²	-6.388
x²-y²	-1.692
xy	-3.915
xz	0.000
yz	0.000

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

	x	y	z
x	5.477	-1.218	0.000
y	-1.218	5.729	0.000
z	0.000	0.000	3.014

<r²> (average value of r²) Å²

<r²>	78.156
(<r²>)^1/2	8.841

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All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: M06-2X/6-31G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)