CCCBDB calculation results Page

using model chemistry: LSDA/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 LSDA/cc-pVDZ

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

Geometric Data calculated at LSDA/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at LSDA/cc-pVDZ

	hartrees
Energy at 0K	-208.044694
Energy at 298.15K	-208.050697
HF Energy	-208.044694
Nuclear repulsion energy	120.567150

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3698	3657	117.22
2	A'	3111	3077	2.45
3	A'	3093	3058	3.95
4	A'	2977	2944	8.07
5	A'	1716	1697	8.45
6	A'	1379	1364	28.62
7	A'	1324	1309	27.81
8	A'	1297	1283	37.27
9	A'	1263	1250	28.57
10	A'	1116	1104	5.53
11	A'	985	974	132.13
12	A'	916	906	33.57
13	A'	667	659	13.31
14	A'	317	313	1.35
15	A"	3047	3014	3.29
16	A"	1384	1369	12.05
17	A"	992	981	0.01
18	A"	814	805	17.15
19	A"	522	516	45.29
20	A"	398	394	70.46
21	A"	72	71	0.05

Unscaled Zero Point Vibrational Energy (zpe) 15543.2 cm^-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 15372.2 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/cc-pVDZ

A	B	C
0.60138	0.21701	0.16443

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

Geometric Data calculated at LSDA/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.424	0.473	0.000
C2	0.000	0.868	0.000
N3	1.011	0.079	0.000
O4	0.636	-1.246	0.000
H5	1.503	-1.697	0.000
H6	-1.511	-0.629	0.000
H7	-1.950	0.881	0.890
H8	-1.950	0.881	-0.890
H9	0.284	1.936	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4780	2.4676	2.6839	3.6441	1.1061	1.1110	1.1110	2.2489
C2	1.4780		1.2826	2.2077	2.9727	2.1274	2.1434	2.1434	1.1050
N3	2.4676	1.2826		1.3775	1.8429	2.6206	3.1944	3.1944	1.9939
O4	2.6839	2.2077	1.3775		0.9769	2.2346	3.4648	3.4648	3.2013
H5	3.6441	2.9727	1.8429	0.9769		3.1979	4.4000	4.4000	3.8317
H6	1.1061	2.1274	2.6206	2.2346	3.1979		1.8071	1.8071	3.1311
H7	1.1110	2.1434	3.1944	3.4648	4.4000	1.8071		1.7798	2.6258
H8	1.1110	2.1434	3.1944	3.4648	4.4000	1.8071	1.7798		2.6258
H9	2.2489	1.1050	1.9939	3.2013	3.8317	3.1311	2.6258	2.6258

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	126.579	C1	C2	H9	120.380
C2	C1	H6	109.993	C2	C1	H7	110.968
C2	C1	H8	110.968	C2	N3	O4	112.135
N3	C2	H9	113.041	N3	O4	H5	101.674
H6	C1	H7	109.186	H6	C1	H8	109.186
H7	C1	H8	106.455

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.156
2	C	-0.093
3	N	-0.089
4	O	-0.171
5	H	0.188
6	H	0.085
7	H	0.090
8	H	0.090
9	H	0.055

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

	x	y	z	Total
	-0.441	-0.195	0.000	0.482
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.682	-4.007	0.000
y	-4.007	-20.808	0.000
z	0.000	0.000	-24.894

Traceless
	x	y	z
x	0.169	-4.007	0.000
y	-4.007	2.980	0.000
z	0.000	0.000	-3.149

Polar
3z²-r²	-6.299
x²-y²	-1.874
xy	-4.007
xz	0.000
yz	0.000

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

	x	y	z
x	5.958	-1.225	0.000
y	-1.225	6.064	0.000
z	0.000	0.000	3.203

<r²> (average value of r²) Å²

<r²>	77.529
(<r²>)^1/2	8.805

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All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: LSDA/cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)