CCCBDB calculation results Page

using model chemistry: B3LYPultrafine/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 B3LYPultrafine/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYPultrafine/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B3LYPultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-209.169653
Energy at 298.15K
HF Energy	-209.169653
Nuclear repulsion energy	119.332772

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 B3LYPultrafine/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3819	3706	91.44
2	A'	3167	3073	8.37
3	A'	3149	3056	3.34
4	A'	3033	2943	13.36
5	A'	1734	1683	9.00
6	A'	1451	1408	18.11
7	A'	1383	1342	21.93
8	A'	1368	1327	28.82
9	A'	1333	1294	35.86
10	A'	1135	1102	9.21
11	A'	924	896	106.92
12	A'	906	879	42.40
13	A'	673	653	12.86
14	A'	308	299	1.49
15	A"	3084	2992	11.82
16	A"	1456	1413	8.94
17	A"	1049	1018	0.77
18	A"	856	831	14.54
19	A"	507	492	45.33
20	A"	405	393	70.66
21	A"	29i	28i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 15854.4 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 15385.1 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 B3LYPultrafine/aug-cc-pVDZ

A	B	C
0.59592	0.20875	0.15920

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.453	0.493	0.000
C2	0.000	0.861	0.000
N3	1.019	0.088	0.000
O4	0.660	-1.276	0.000
H5	1.519	-1.716	0.000
H6	-1.597	-0.591	0.000
H7	-1.947	0.924	0.884
H8	-1.947	0.924	-0.884
H9	0.274	1.920	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4985	2.5047	2.7551	3.7024	1.0934	1.1006	1.1006	2.2402
C2	1.4985		1.2792	2.2366	2.9914	2.1583	2.1390	2.1390	1.0939
N3	2.5047	1.2792		1.4108	1.8722	2.7028	3.2057	3.2057	1.9776
O4	2.7551	2.2366	1.4108		0.9651	2.3582	3.5231	3.5231	3.2192
H5	3.7024	2.9914	1.8722	0.9651		3.3123	4.4449	4.4449	3.8433
H6	1.0934	2.1583	2.7028	2.3582	3.3123		1.7883	1.7883	3.1314
H7	1.1006	2.1390	3.2057	3.5231	4.4449	1.7883		1.7684	2.5898
H8	1.1006	2.1390	3.2057	3.5231	4.4449	1.7883	1.7684		2.5898
H9	2.2402	1.0939	1.9776	3.2192	3.8433	3.1314	2.5898	2.5898

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.601	C1	C2	H9	118.744
C2	C1	H6	111.805	C2	C1	H7	109.817
C2	C1	H8	109.817	C2	N3	O4	112.407
N3	C2	H9	112.654	N3	O4	H5	102.377
H6	C1	H7	109.184	H6	C1	H8	109.184
H7	C1	H8	106.906

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.756
2	C	0.683
3	N	-0.089
4	O	-0.385
5	H	0.099
6	H	-0.245
7	H	-0.187
8	H	-0.187
9	H	-0.444

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

	x	y	z	Total
	-0.882	0.317	0.000	0.937
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.679	-3.822	0.000
y	-3.822	-21.726	0.000
z	0.000	0.000	-25.661

Traceless
	x	y	z
x	0.015	-3.822	0.000
y	-3.822	2.945	0.000
z	0.000	0.000	-2.959

Polar
3z²-r²	-5.918
x²-y²	-1.953
xy	-3.822
xz	0.000
yz	0.000

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

	x	y	z
x	6.986	-1.153	0.000
y	-1.153	6.989	0.000
z	0.000	0.000	4.549

<r²> (average value of r²) Å²

<r²>	79.955
(<r²>)^1/2	8.942

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All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)