CCCBDB calculation results Page

using model chemistry: PBE1PBE/aug-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/aug-cc-pVDZ

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

Geometric Data calculated at PBE1PBE/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at PBE1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-208.928783
Energy at 298.15K
HF Energy	-208.928783
Nuclear repulsion energy	120.093949

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3878	3729	97.89
2	A'	3198	3075	6.95
3	A'	3180	3058	3.35
4	A'	3057	2940	11.72
5	A'	1770	1702	9.31
6	A'	1450	1395	24.04
7	A'	1390	1337	38.70
8	A'	1373	1320	24.83
9	A'	1335	1284	24.82
10	A'	1145	1101	7.92
11	A'	973	935	148.41
12	A'	930	894	5.25
13	A'	681	655	11.98
14	A'	311	299	1.49
15	A"	3122	3002	9.11
16	A"	1451	1396	9.81
17	A"	1047	1006	0.77
18	A"	862	828	15.73
19	A"	514	494	45.08
20	A"	411	395	71.53
21	A"	27i	25i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16025.0 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 15409.7 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/aug-cc-pVDZ

A	B	C
0.60525	0.21137	0.16138

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

Geometric Data calculated at PBE1PBE/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.444	0.489	0.000
C2	0.000	0.857	0.000
N3	1.013	0.081	0.000
O4	0.656	-1.262	0.000
H5	1.510	-1.705	0.000
H6	-1.584	-0.596	0.000
H7	-1.940	0.917	0.884
H8	-1.940	0.917	-0.884
H9	0.278	1.915	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4908	2.4913	2.7345	3.6800	1.0933	1.0998	1.0998	2.2363
C2	1.4908		1.2762	2.2185	2.9745	2.1493	2.1325	2.1325	1.0934
N3	2.4913	1.2762		1.3899	1.8545	2.6838	3.1938	3.1938	1.9754
O4	2.7345	2.2185	1.3899		0.9620	2.3368	3.5026	3.5026	3.1992
H5	3.6800	2.9745	1.8545	0.9620		3.2865	4.4226	4.4226	3.8241
H6	1.0933	2.1493	2.6838	2.3368	3.2865		1.7878	1.7878	3.1255
H7	1.0998	2.1325	3.1938	3.5026	4.4226	1.7878		1.7671	2.5875
H8	1.0998	2.1325	3.1938	3.5026	4.4226	1.7878	1.7671		2.5875
H9	2.2363	1.0934	1.9754	3.1992	3.8241	3.1255	2.5875	2.5875

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.237	C1	C2	H9	119.047
C2	C1	H6	111.631	C2	C1	H7	109.884
C2	C1	H8	109.884	C2	N3	O4	112.561
N3	C2	H9	112.716	N3	O4	H5	102.571
H6	C1	H7	109.210	H6	C1	H8	109.210
H7	C1	H8	106.901

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.340
2	C	0.626
3	N	-0.152
4	O	-0.450
5	H	0.138
6	H	-0.105
7	H	-0.049
8	H	-0.049
9	H	-0.300

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

	x	y	z	Total
	-0.838	0.212	0.000	0.865
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.389	-3.877	0.000
y	-3.877	-21.368	0.000
z	0.000	0.000	-25.485

Traceless
	x	y	z
x	0.038	-3.877	0.000
y	-3.877	3.069	0.000
z	0.000	0.000	-3.107

Polar
3z²-r²	-6.213
x²-y²	-2.021
xy	-3.877
xz	0.000
yz	0.000

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

	x	y	z
x	6.865	-1.124	0.000
y	-1.124	6.820	0.000
z	0.000	0.000	4.482

<r²> (average value of r²) Å²

<r²>	78.969
(<r²>)^1/2	8.886

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)