CCCBDB calculation results Page

using model chemistry: LSDA/3-21G

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/3-21G

Rotational Constants (cm^-1) from geometry optimized at LSDA/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at LSDA/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at LSDA/3-21G

	hartrees
Energy at 0K	-206.887438
Energy at 298.15K	-206.893364
HF Energy	-206.887438
Nuclear repulsion energy	119.029387

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3420	3364	30.59
2	A'	3112	3061	4.21
3	A'	3092	3041	4.61
4	A'	2986	2937	5.29
5	A'	1650	1623	1.40
6	A'	1467	1443	20.46
7	A'	1375	1353	47.12
8	A'	1324	1302	1.13
9	A'	1286	1265	69.56
10	A'	1133	1114	15.22
11	A'	930	914	64.89
12	A'	915	900	70.87
13	A'	664	654	13.44
14	A'	316	311	2.30
15	A"	3047	2997	3.98
16	A"	1494	1470	19.63
17	A"	1056	1039	0.13
18	A"	836	822	24.19
19	A"	501	492	33.63
20	A"	367	361	112.83
21	A"	50	49	1.63

Unscaled Zero Point Vibrational Energy (zpe) 15509.4 cm^-1
Scaled (by 0.9836) Zero Point Vibrational Energy (zpe) 15255.1 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 LSDA/3-21G

A	B	C
0.56049	0.21903	0.16234

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

Geometric Data calculated at LSDA/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.416	0.459	0.000
C2	0.000	0.893	0.000
N3	1.031	0.119	0.000
O4	0.608	-1.278	0.000
H5	1.504	-1.730	0.000
H6	-1.440	-0.642	0.000
H7	-1.947	0.843	0.891
H8	-1.947	0.843	-0.891
H9	0.244	1.962	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4807	2.4705	2.6672	3.6498	1.1013	1.1058	1.1058	2.2388
C2	1.4807		1.2888	2.2541	3.0237	2.1041	2.1417	2.1417	1.0967
N3	2.4705	1.2888		1.4599	1.9094	2.5854	3.1915	3.1915	2.0038
O4	2.6672	2.2541	1.4599		1.0039	2.1443	3.4377	3.4377	3.2603
H5	3.6498	3.0237	1.9094	1.0039		3.1387	4.3959	4.3959	3.9017
H6	1.1013	2.1041	2.5854	2.1443	3.1387		1.8040	1.8040	3.1005
H7	1.1058	2.1417	3.1915	3.4377	4.3959	1.8040		1.7820	2.6164
H8	1.1058	2.1417	3.1915	3.4377	4.3959	1.8040	1.7820		2.6164
H9	2.2388	1.0967	2.0038	3.2603	3.9017	3.1005	2.6164	2.6164

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	126.113	C1	C2	H9	119.852
C2	C1	H6	108.258	C2	C1	H7	110.963
C2	C1	H8	110.963	C2	N3	O4	110.025
N3	C2	H9	114.035	N3	O4	H5	99.954
H6	C1	H7	109.641	H6	C1	H8	109.641
H7	C1	H8	107.368

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.711
2	C	0.017
3	N	-0.229
4	O	-0.423
5	H	0.379
6	H	0.259
7	H	0.237
8	H	0.237
9	H	0.235

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

	x	y	z	Total
	-0.375	-0.045	0.000	0.378
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.475	-4.159	0.000
y	-4.159	-20.368	0.000
z	0.000	0.000	-24.889

Traceless
	x	y	z
x	0.153	-4.159	0.000
y	-4.159	3.314	0.000
z	0.000	0.000	-3.467

Polar
3z²-r²	-6.935
x²-y²	-2.107
xy	-4.159
xz	0.000
yz	0.000

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

	x	y	z
x	5.350	-1.357	0.000
y	-1.357	5.679	0.000
z	0.000	0.000	2.485

<r²> (average value of r²) Å²

<r²>	77.978
(<r²>)^1/2	8.831

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All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: LSDA/3-21G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)