CCCBDB calculation results Page

using model chemistry: PBE1PBE/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 PBE1PBE/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at PBE1PBE/cc-pVDZ

	hartrees
Energy at 0K	-208.908808
Energy at 298.15K	-208.914843
HF Energy	-208.908808
Nuclear repulsion energy	120.219225

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 PBE1PBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3852	3703	107.64
2	A'	3205	3082	3.95
3	A'	3182	3060	7.09
4	A'	3062	2944	12.00
5	A'	1778	1709	8.52
6	A'	1451	1395	24.66
7	A'	1392	1338	27.63
8	A'	1373	1320	33.19
9	A'	1334	1282	26.43
10	A'	1148	1103	8.16
11	A'	986	948	145.04
12	A'	934	899	9.55
13	A'	681	655	12.35
14	A'	314	302	1.28
15	A"	3130	3009	8.40
16	A"	1457	1401	10.50
17	A"	1050	1009	0.24
18	A"	864	831	13.50
19	A"	516	496	34.95
20	A"	396	381	84.34
21	A"	62	60	0.04

Unscaled Zero Point Vibrational Energy (zpe) 16083.1 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 15463.9 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 PBE1PBE/cc-pVDZ

A	B	C
0.60590	0.21221	0.16193

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

Geometric Data calculated at PBE1PBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.443	0.485	0.000
C2	0.000	0.858	0.000
N3	1.013	0.080	0.000
O4	0.655	-1.257	0.000
H5	1.515	-1.694	0.000
H6	-1.569	-0.603	0.000
H7	-1.946	0.907	0.885
H8	-1.946	0.907	-0.885
H9	0.276	1.918	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4905	2.4891	2.7267	3.6735	1.0957	1.1021	1.1021	2.2384
C2	1.4905		1.2770	2.2139	2.9675	2.1445	2.1387	2.1387	1.0958
N3	2.4891	1.2770		1.3844	1.8438	2.6714	3.1976	3.1976	1.9802
O4	2.7267	2.2139	1.3844		0.9645	2.3183	3.4975	3.4975	3.1978
H5	3.6735	2.9675	1.8438	0.9645		3.2712	4.4190	4.4190	3.8187
H6	1.0957	2.1445	2.6714	2.3183	3.2712		1.7908	1.7908	3.1251
H7	1.1021	2.1387	3.1976	3.4975	4.4190	1.7908		1.7696	2.5973
H8	1.1021	2.1387	3.1976	3.4975	4.4190	1.7908	1.7696		2.5973
H9	2.2384	1.0958	1.9802	3.1978	3.8187	3.1251	2.5973	2.5973

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.995	C1	C2	H9	119.094
C2	C1	H6	111.121	C2	C1	H7	110.266
C2	C1	H8	110.266	C2	N3	O4	112.516
N3	C2	H9	112.911	N3	O4	H5	101.948
H6	C1	H7	109.138	H6	C1	H8	109.138
H7	C1	H8	106.803

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.083
2	C	-0.022
3	N	-0.119
4	O	-0.191
5	H	0.170
6	H	0.071
7	H	0.066
8	H	0.066
9	H	0.041

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

	x	y	z	Total
	-0.545	0.046	0.000	0.547
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.570	-3.868	0.000
y	-3.868	-20.894	0.000
z	0.000	0.000	-24.773

Traceless
	x	y	z
x	0.264	-3.868	0.000
y	-3.868	2.777	0.000
z	0.000	0.000	-3.041

Polar
3z²-r²	-6.082
x²-y²	-1.676
xy	-3.868
xz	0.000
yz	0.000

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

	x	y	z
x	5.713	-1.218	0.000
y	-1.218	5.871	0.000
z	0.000	0.000	3.131

<r²> (average value of r²) Å²

<r²>	78.360
(<r²>)^1/2	8.852

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All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)