CCCBDB calculation results Page

using model chemistry: LSDA/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/cc-pVTZ

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

Geometric Data calculated at LSDA/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at LSDA/cc-pVTZ

	hartrees
Energy at 0K	-208.127465
Energy at 298.15K	-208.133427
HF Energy	-208.127465
Nuclear repulsion energy	120.939415

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3734	3693	112.31
2	A'	3094	3060	3.40
3	A'	3076	3043	2.28
4	A'	2971	2938	6.43
5	A'	1710	1692	8.17
6	A'	1402	1386	25.15
7	A'	1336	1322	36.45
8	A'	1314	1300	25.33
9	A'	1278	1264	37.56
10	A'	1120	1108	8.02
11	A'	960	950	137.65
12	A'	917	907	27.02
13	A'	670	663	13.22
14	A'	318	314	1.46
15	A"	3029	2996	3.24
16	A"	1404	1389	11.67
17	A"	1007	996	0.15
18	A"	823	814	18.34
19	A"	521	515	48.58
20	A"	408	403	65.92
21	A"	38	37	0.01

Unscaled Zero Point Vibrational Energy (zpe) 15564.5 cm^-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 15394.8 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 LSDA/cc-pVTZ

A	B	C
0.60612	0.21765	0.16506

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

Geometric Data calculated at LSDA/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.420	0.476	0.000
C2	0.000	0.864	0.000
N3	1.004	0.083	0.000
O4	0.638	-1.249	0.000
H5	1.499	-1.700	0.000
H6	-1.523	-0.616	0.000
H7	-1.935	0.886	0.882
H8	-1.935	0.886	-0.882
H9	0.280	1.923	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4718	2.4555	2.6850	3.6400	1.0959	1.1009	1.1009	2.2320
C2	1.4718		1.2722	2.2074	2.9697	2.1231	2.1267	2.1267	1.0950
N3	2.4555	1.2722		1.3816	1.8501	2.6218	3.1724	3.1724	1.9773
O4	2.6850	2.2074	1.3816		0.9716	2.2519	3.4583	3.4583	3.1921
H5	3.6400	2.9697	1.8501	0.9716		3.2103	4.3885	4.3885	3.8221
H6	1.0959	2.1231	2.6218	2.2519	3.2103		1.7897	1.7897	3.1131
H7	1.1009	2.1267	3.1724	3.4583	4.3885	1.7897		1.7633	2.5995
H8	1.1009	2.1267	3.1724	3.4583	4.3885	1.7897	1.7633		2.5995
H9	2.2320	1.0950	1.9773	3.1921	3.8221	3.1131	2.5995	2.5995

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	126.830	C1	C2	H9	120.097
C2	C1	H6	110.701	C2	C1	H7	110.691
C2	C1	H8	110.691	C2	N3	O4	112.498
N3	C2	H9	113.073	N3	O4	H5	102.258
H6	C1	H7	109.111	H6	C1	H8	109.111
H7	C1	H8	106.424

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.333
2	C	-0.126
3	N	-0.062
4	O	-0.209
5	H	0.216
6	H	0.125
7	H	0.127
8	H	0.127
9	H	0.135

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

	x	y	z	Total
	-0.666	-0.042	0.000	0.667
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.208	-4.015	0.000
y	-4.015	-21.092	0.000
z	0.000	0.000	-25.357

Traceless
	x	y	z
x	0.016	-4.015	0.000
y	-4.015	3.191	0.000
z	0.000	0.000	-3.207

Polar
3z²-r²	-6.414
x²-y²	-2.116
xy	-4.015
xz	0.000
yz	0.000

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

	x	y	z
x	6.534	-1.187	0.000
y	-1.187	6.532	0.000
z	0.000	0.000	3.937

<r²> (average value of r²) Å²

<r²>	77.505
(<r²>)^1/2	8.804

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All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: LSDA/cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)