CCCBDB calculation results Page

using model chemistry: HSEh1PBE/STO-3G

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 HSEh1PBE/STO-3G

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/STO-3G
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at HSEh1PBE/STO-3G

	hartrees
Energy at 0K	-206.230033
Energy at 298.15K	-206.235806
HF Energy	-206.230033
Nuclear repulsion energy	117.392362

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 HSEh1PBE/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3780	3338	7.75
2	A'	3541	3127	1.20
3	A'	3474	3068	12.33
4	A'	3347	2956	0.21
5	A'	1789	1580	0.08
6	A'	1671	1475	6.96
7	A'	1553	1372	7.91
8	A'	1514	1337	32.08
9	A'	1437	1269	28.31
10	A'	1226	1083	4.16
11	A'	1105	975	62.02
12	A'	995	879	3.77
13	A'	683	603	6.42
14	A'	283	250	0.68
15	A"	3500	3091	0.00
16	A"	1673	1478	7.35
17	A"	1140	1007	0.23
18	A"	869	767	8.82
19	A"	515	455	26.36
20	A"	394	348	40.07
21	A"	56	49	0.22

Unscaled Zero Point Vibrational Energy (zpe) 17272.5 cm^-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 15253.3 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 HSEh1PBE/STO-3G

A	B	C
0.56355	0.20705	0.15588

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

Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.465	0.485	0.000
C2	0.000	0.888	0.000
N3	1.058	0.093	0.000
O4	0.636	-1.286	0.000
H5	1.561	-1.727	0.000
H6	-1.553	-0.609	0.000
H7	-1.975	0.885	0.889
H8	-1.975	0.885	-0.889
H9	0.244	1.961	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5199	2.5530	2.7479	3.7479	1.0971	1.1004	1.1004	2.2584
C2	1.5199		1.3231	2.2655	3.0454	2.1572	2.1662	2.1662	1.1000
N3	2.5530	1.3231		1.4423	1.8883	2.7033	3.2583	3.2583	2.0374
O4	2.7479	2.2655	1.4423		1.0244	2.2913	3.5106	3.5106	3.2707
H5	3.7479	3.0454	1.8883	1.0244		3.3083	4.4852	4.4852	3.9159
H6	1.0971	2.1572	2.7033	2.2913	3.3083		1.7892	1.7892	3.1358
H7	1.1004	2.1662	3.2583	3.5106	4.4852	1.7892		1.7777	2.6215
H8	1.1004	2.1662	3.2583	3.5106	4.4852	1.7892	1.7777		2.6215
H9	2.2584	1.1000	2.0374	3.2707	3.9159	3.1358	2.6215	2.6215

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.662	C1	C2	H9	118.202
C2	C1	H6	109.987	C2	C1	H7	110.503
C2	C1	H8	110.503	C2	N3	O4	109.940
N3	C2	H9	114.136	N3	O4	H5	98.486
H6	C1	H7	109.016	H6	C1	H8	109.016
H7	C1	H8	107.763

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.246
2	C	-0.012
3	N	-0.143
4	O	-0.176
5	H	0.205
6	H	0.100
7	H	0.091
8	H	0.091
9	H	0.090

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

	x	y	z	Total
	-0.437	-0.265	0.000	0.511
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.489	-3.139	0.000
y	-3.139	-19.831	0.000
z	0.000	0.000	-22.608

Traceless
	x	y	z
x	-0.269	-3.139	0.000
y	-3.139	2.218	0.000
z	0.000	0.000	-1.949

Polar
3z²-r²	-3.897
x²-y²	-1.658
xy	-3.139
xz	0.000
yz	0.000

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

	x	y	z
x	3.326	-1.291	0.000
y	-1.291	3.942	0.000
z	0.000	0.000	1.222

<r²> (average value of r²) Å²

<r²>	79.751
(<r²>)^1/2	8.930

	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: HSEh1PBE/STO-3G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)