CCCBDB calculation results Page

using model chemistry: BLYP/aug-cc-pVTZ

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 BLYP/aug-cc-pVTZ

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

Geometric Data calculated at BLYP/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at BLYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-209.160251
Energy at 298.15K
HF Energy	-209.160251
Nuclear repulsion energy	118.313284

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 BLYP/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3673	3660	73.11
2	A'	3078	3068	7.40
3	A'	3055	3045	4.89
4	A'	2957	2947	13.89
5	A'	1643	1637	7.60
6	A'	1442	1437	13.91
7	A'	1364	1359	10.33
8	A'	1327	1322	15.48
9	A'	1290	1286	54.59
10	A'	1105	1101	10.20
11	A'	886	883	26.75
12	A'	813	810	116.10
13	A'	647	645	16.03
14	A'	296	295	1.50
15	A"	2991	2981	11.89
16	A"	1449	1444	8.00
17	A"	1032	1029	0.50
18	A"	831	829	14.91
19	A"	489	488	38.63
20	A"	385	383	66.26
21	A"	38i	38i	0.01

Unscaled Zero Point Vibrational Energy (zpe) 15357.0 cm^-1
Scaled (by 0.9966) Zero Point Vibrational Energy (zpe) 15304.8 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 BLYP/aug-cc-pVTZ

A	B	C
0.58424	0.20516	0.15625

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

Geometric Data calculated at BLYP/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.459	0.506	0.000
C2	0.000	0.867	0.000
N3	1.026	0.096	0.000
O4	0.659	-1.302	0.000
H5	1.535	-1.724	0.000
H6	-1.612	-0.574	0.000
H7	-1.952	0.939	0.882
H8	-1.952	0.939	-0.882
H9	0.276	1.924	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5027	2.5186	2.7850	3.7338	1.0913	1.0989	1.0989	2.2402
C2	1.5027		1.2833	2.2667	3.0117	2.1618	2.1432	2.1432	1.0923
N3	2.5186	1.2833		1.4453	1.8902	2.7215	3.2184	3.2184	1.9754
O4	2.7850	2.2667	1.4453		0.9726	2.3846	3.5522	3.5522	3.2481
H5	3.7338	3.0117	1.8902	0.9726		3.3506	4.4758	4.4758	3.8590
H6	1.0913	2.1618	2.7215	2.3846	3.3506		1.7839	1.7839	3.1308
H7	1.0989	2.1432	3.2184	3.5522	4.4758	1.7839		1.7633	2.5909
H8	1.0989	2.1432	3.2184	3.5522	4.4758	1.7839	1.7633		2.5909
H9	2.2402	1.0923	1.9754	3.2481	3.8590	3.1308	2.5909	2.5909

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	129.217	C1	C2	H9	118.520
C2	C1	H6	111.922	C2	C1	H7	109.967
C2	C1	H8	109.967	C2	N3	O4	112.203
N3	C2	H9	112.262	N3	O4	H5	101.023
H6	C1	H7	109.071	H6	C1	H8	109.071
H7	C1	H8	106.697

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.401
2	C	-0.231
3	N	-0.257
4	O	-0.280
5	H	0.136
6	H	0.264
7	H	0.157
8	H	0.157
9	H	0.454

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

	x	y	z	Total
	-0.907	0.395	0.000	0.989
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.807	-3.742	0.000
y	-3.742	-22.087	0.000
z	0.000	0.000	-25.843

Traceless
	x	y	z
x	0.159	-3.742	0.000
y	-3.742	2.738	0.000
z	0.000	0.000	-2.896

Polar
3z²-r²	-5.793
x²-y²	-1.719
xy	-3.742
xz	0.000
yz	0.000

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

	x	y	z
x	7.357	-1.186	0.000
y	-1.186	7.406	0.000
z	0.000	0.000	4.773

<r²> (average value of r²) Å²

<r²>	81.196
(<r²>)^1/2	9.011

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All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)