CCCBDB calculation results Page

using model chemistry: M06-2X/aug-cc-pVDZ

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/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at M06-2X/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at M06-2X/aug-cc-pVDZ

	hartrees
Energy at 0K	-209.076150
Energy at 298.15K
HF Energy	-209.076150
Nuclear repulsion energy	120.179937

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3887	3887	110.45
2	A'	3211	3211	9.02
3	A'	3191	3191	0.01
4	A'	3059	3059	9.69
5	A'	1796	1796	9.57
6	A'	1454	1454	29.73
7	A'	1402	1402	44.51
8	A'	1382	1382	21.26
9	A'	1341	1341	17.69
10	A'	1150	1150	8.35
11	A'	991	991	131.09
12	A'	929	929	6.32
13	A'	684	684	11.74
14	A'	333	333	1.52
15	A"	3121	3121	7.69
16	A"	1454	1454	10.13
17	A"	1058	1058	1.10
18	A"	876	876	14.54
19	A"	517	517	58.20
20	A"	427	427	63.38
21	A"	114i	114i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16073.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16073.3 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 M06-2X/aug-cc-pVDZ

A	B	C
0.59969	0.21319	0.16204

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

Geometric Data calculated at M06-2X/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.446	0.474	0.000
C2	0.000	0.861	0.000
N3	1.014	0.090	0.000
O4	0.656	-1.255	0.000
H5	1.507	-1.704	0.000
H6	-1.567	-0.611	0.000
H7	-1.940	0.897	0.884
H8	-1.940	0.897	-0.884
H9	0.268	1.919	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4966	2.4893	2.7211	3.6687	1.0915	1.0977	1.0977	2.2417
C2	1.4966		1.2736	2.2150	2.9747	2.1495	2.1319	2.1319	1.0918
N3	2.4893	1.2736		1.3917	1.8604	2.6740	3.1869	3.1869	1.9757
O4	2.7211	2.2150	1.3917		0.9622	2.3138	3.4857	3.4857	3.1978
H5	3.6687	2.9747	1.8604	0.9622		3.2619	4.4075	4.4075	3.8293
H6	1.0915	2.1495	2.6740	2.3138	3.2619		1.7877	1.7877	3.1252
H7	1.0977	2.1319	3.1869	3.4857	4.4075	1.7877		1.7680	2.5880
H8	1.0977	2.1319	3.1869	3.4857	4.4075	1.7877	1.7680		2.5880
H9	2.2417	1.0918	1.9757	3.1978	3.8293	3.1252	2.5880	2.5880

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.764	C1	C2	H9	119.182
C2	C1	H6	111.352	C2	C1	H7	109.565
C2	C1	H8	109.565	C2	N3	O4	112.337
N3	C2	H9	113.054	N3	O4	H5	102.916
H6	C1	H7	109.494	H6	C1	H8	109.494
H7	C1	H8	107.281

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.602
2	C	0.652
3	N	-0.064
4	O	-0.398
5	H	0.130
6	H	-0.231
7	H	-0.139
8	H	-0.139
9	H	-0.411

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

	x	y	z	Total
	-0.825	0.256	0.000	0.864
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.391	-3.863	0.000
y	-3.863	-21.410	0.000
z	0.000	0.000	-25.563

Traceless
	x	y	z
x	0.095	-3.863	0.000
y	-3.863	3.067	0.000
z	0.000	0.000	-3.162

Polar
3z²-r²	-6.324
x²-y²	-1.981
xy	-3.863
xz	0.000
yz	0.000

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

	x	y	z
x	6.691	-1.073	0.000
y	-1.073	6.679	0.000
z	0.000	0.000	4.427

<r²> (average value of r²) Å²

<r²>	78.726
(<r²>)^1/2	8.873

	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: M06-2X/aug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)