CCCBDB calculation results Page

using model chemistry: LSDA/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 LSDA/aug-cc-pVTZ

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

Geometric Data calculated at LSDA/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at LSDA/aug-cc-pVTZ

	hartrees
Energy at 0K	-208.131985
Energy at 298.15K
HF Energy	-208.131985
Nuclear repulsion energy	120.869587

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3727	3692	110.21
2	A'	3093	3064	3.13
3	A'	3077	3048	1.45
4	A'	2970	2942	6.39
5	A'	1708	1692	9.61
6	A'	1399	1386	22.31
7	A'	1333	1320	35.74
8	A'	1311	1299	22.64
9	A'	1276	1264	38.16
10	A'	1118	1107	7.47
11	A'	950	941	140.51
12	A'	916	907	27.38
13	A'	668	662	12.18
14	A'	315	312	1.62
15	A"	3028	3000	2.54
16	A"	1401	1388	11.74
17	A"	1005	996	0.11
18	A"	823	815	17.94
19	A"	516	511	48.79
20	A"	408	404	63.58
21	A"	22i	22i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 15510.0 cm^-1
Scaled (by 0.9906) Zero Point Vibrational Energy (zpe) 15364.2 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/aug-cc-pVTZ

A	B	C
0.60621	0.21716	0.16478

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

Geometric Data calculated at LSDA/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.420	0.478	0.000
C2	0.000	0.863	0.000
N3	1.004	0.083	0.000
O4	0.639	-1.252	0.000
H5	1.499	-1.704	0.000
H6	-1.532	-0.612	0.000
H7	-1.933	0.892	0.881
H8	-1.933	0.892	-0.881
H9	0.281	1.921	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4716	2.4566	2.6889	3.6446	1.0959	1.1008	1.1008	2.2312
C2	1.4716		1.2717	2.2088	2.9727	2.1268	2.1249	2.1249	1.0950
N3	2.4566	1.2717		1.3836	1.8543	2.6300	3.1720	3.1720	1.9754
O4	2.6889	2.2088	1.3836		0.9721	2.2629	3.4624	3.4624	3.1928
H5	3.6446	2.9727	1.8543	0.9721		3.2216	4.3931	4.3931	3.8244
H6	1.0959	2.1268	2.6300	2.2629	3.2216		1.7895	1.7895	3.1155
H7	1.1008	2.1249	3.1720	3.4624	4.3931	1.7895		1.7628	2.5958
H8	1.1008	2.1249	3.1720	3.4624	4.3931	1.7895	1.7628		2.5958
H9	2.2312	1.0950	1.9754	3.1928	3.8244	3.1155	2.5958	2.5958

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	126.999	C1	C2	H9	120.047
C2	C1	H6	111.019	C2	C1	H7	110.555
C2	C1	H8	110.555	C2	N3	O4	112.508
N3	C2	H9	112.955	N3	O4	H5	102.431
H6	C1	H7	109.099	H6	C1	H8	109.099
H7	C1	H8	106.387

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.467
2	C	-0.183
3	N	-0.341
4	O	-0.199
5	H	0.119
6	H	0.256
7	H	0.196
8	H	0.196
9	H	0.421

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

	x	y	z	Total
	-0.814	0.063	0.000	0.816
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.568	-4.019	0.000
y	-4.019	-21.393	0.000
z	0.000	0.000	-25.656

Traceless
	x	y	z
x	-0.044	-4.019	0.000
y	-4.019	3.219	0.000
z	0.000	0.000	-3.175

Polar
3z²-r²	-6.350
x²-y²	-2.175
xy	-4.019
xz	0.000
yz	0.000

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

	x	y	z
x	7.235	-1.115	0.000
y	-1.115	7.124	0.000
z	0.000	0.000	4.706

<r²> (average value of r²) Å²

<r²>	77.811
(<r²>)^1/2	8.821

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All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: LSDA/aug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)