CCCBDB calculation results Page

using model chemistry: PBE1PBE/TZVP

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/TZVP

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

Geometric Data calculated at PBE1PBE/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at PBE1PBE/TZVP

	hartrees
Energy at 0K	-208.969844
Energy at 298.15K	-208.975804
HF Energy	-208.969844
Nuclear repulsion energy	120.362987

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3882	3725	99.90
2	A'	3188	3059	6.23
3	A'	3169	3041	4.41
4	A'	3056	2933	10.11
5	A'	1768	1697	9.89
6	A'	1477	1417	20.34
7	A'	1405	1348	22.02
8	A'	1382	1326	30.89
9	A'	1351	1297	46.26
10	A'	1150	1103	8.81
11	A'	963	924	156.22
12	A'	928	891	0.94
13	A'	686	658	11.04
14	A'	311	298	1.55
15	A"	3113	2987	9.48
16	A"	1483	1423	13.55
17	A"	1065	1022	0.78
18	A"	875	839	15.48
19	A"	514	493	43.02
20	A"	402	386	96.07
21	A"	20	19	0.02

Unscaled Zero Point Vibrational Energy (zpe) 16092.9 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 15442.8 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 PBE1PBE/TZVP

A	B	C
0.60767	0.21214	0.16195

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

Geometric Data calculated at PBE1PBE/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.442	0.488	0.000
C2	0.000	0.856	0.000
N3	1.008	0.085	0.000
O4	0.657	-1.262	0.000
H5	1.514	-1.697	0.000
H6	-1.578	-0.592	0.000
H7	-1.936	0.911	0.879
H8	-1.936	0.911	-0.879
H9	0.274	1.908	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4880	2.4824	2.7325	3.6751	1.0877	1.0940	1.0940	2.2277
C2	1.4880		1.2690	2.2177	2.9679	2.1416	2.1271	2.1271	1.0875
N3	2.4824	1.2690		1.3919	1.8522	2.6732	3.1817	3.1817	1.9656
O4	2.7325	2.2177	1.3919		0.9605	2.3340	3.4960	3.4960	3.1935
H5	3.6751	2.9679	1.8522	0.9605		3.2837	4.4133	4.4133	3.8124
H6	1.0877	2.1416	2.6732	2.3340	3.2837		1.7775	1.7775	3.1114
H7	1.0940	2.1271	3.1817	3.4960	4.4133	1.7775		1.7581	2.5791
H8	1.0940	2.1271	3.1817	3.4960	4.4133	1.7775	1.7581		2.5791
H9	2.2277	1.0875	1.9656	3.1935	3.8124	3.1114	2.5791	2.5791

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.244	C1	C2	H9	118.935
C2	C1	H6	111.555	C2	C1	H7	109.999
C2	C1	H8	109.999	C2	N3	O4	112.827
N3	C2	H9	112.822	N3	O4	H5	102.323
H6	C1	H7	109.118	H6	C1	H8	109.118
H7	C1	H8	106.932

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.362
2	C	-0.141
3	N	-0.041
4	O	-0.313
5	H	0.290
6	H	0.165
7	H	0.133
8	H	0.133
9	H	0.136

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

	x	y	z	Total
	-0.726	0.198	0.000	0.753
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.091	-4.048	0.000
y	-4.048	-21.245	0.000
z	0.000	0.000	-25.281

Traceless
	x	y	z
x	0.172	-4.048	0.000
y	-4.048	2.942	0.000
z	0.000	0.000	-3.113

Polar
3z²-r²	-6.227
x²-y²	-1.847
xy	-4.048
xz	0.000
yz	0.000

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

	x	y	z
x	6.160	-1.255	0.000
y	-1.255	6.234	0.000
z	0.000	0.000	3.800

<r²> (average value of r²) Å²

<r²>	78.580
(<r²>)^1/2	8.865

	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/TZVP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)