CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS trans	¹A^'
1	2	no	CS cis	¹A^'

Conformer 1 (CS trans)

Jump to S1C2

Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-207.791026
Energy at 298.15K	-207.797180
Nuclear repulsion energy	117.369003

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 HF/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4050	3657	102.93
2	A	3338	3014	8.81
3	A	3302	2981	7.49
4	A	3194	2884	21.03
5	A	1928	1741	15.86
6	A	1639	1480	12.08
7	A	1591	1436	2.28
8	A	1555	1404	30.30
9	A	1408	1272	74.17
10	A	1268	1145	10.11
11	A	1080	975	81.35
12	A	957	864	49.43
13	A	601	543	19.79
14	A	346	313	2.47
15	A	3252	2936	22.29
16	A	1639	1479	14.18
17	A	1234	1114	1.98
18	A	1037	936	20.86
19	A	381	344	241.62
20	A	316	286	3.87
21	A	196	177	0.29

Unscaled Zero Point Vibrational Energy (zpe) 17155.6 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 15489.8 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 HF/6-31G

A	B	C
1.58052	0.14064	0.13227

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

Geometric Data calculated at HF/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.273	1.334	0.000
C2	0.000	0.555	0.000
N3	-0.016	-0.705	0.000
O4	1.299	-1.239	0.000
H5	1.205	-2.184	0.000
H6	-2.126	0.670	0.000
H7	-1.329	1.973	0.874
H8	-1.329	1.973	-0.874
H9	0.939	1.081	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4925	2.3954	3.6382	4.3033	1.0805	1.0846	1.0846	2.2270
C2	1.4925		1.2606	2.2151	2.9927	2.1291	2.1307	2.1307	1.0761
N3	2.3954	1.2606		1.4194	1.9180	2.5184	3.1082	3.1082	2.0254
O4	3.6382	2.2151	1.4194		0.9498	3.9211	4.2410	4.2410	2.3473
H5	4.3033	2.9927	1.9180	0.9498		4.3866	4.9464	4.9464	3.2755
H6	1.0805	2.1291	2.5184	3.9211	4.3866		1.7604	1.7604	3.0925
H7	1.0846	2.1307	3.1082	4.2410	4.9464	1.7604		1.7486	2.5891
H8	1.0846	2.1307	3.1082	4.2410	4.9464	1.7604	1.7486		2.5891
H9	2.2270	1.0761	2.0254	2.3473	3.2755	3.0925	2.5891	2.5891

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	120.698	C1	C2	H9	119.342
C2	C1	H6	110.661	C2	C1	H7	110.539
C2	C1	H8	110.539	C2	N3	O4	111.344
N3	C2	H9	119.960	N3	O4	H5	106.407
H6	C1	H7	108.793	H6	C1	H8	108.793
H7	C1	H8	107.431

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G Charges (e)

Number	Element	Mulliken	CHELPG
1	O	-0.624	-0.395
2	H	0.430	0.518
3	N	-0.159	-0.400
4	C	0.101	-0.565
5	H	0.208	0.491
6	C	-0.513	0.109
7	H	0.200	0.106
8	H	0.178	0.106
9	H	0.178	0.029

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

	x	y	z	Total
	0.658	0.986	0.000	1.186
CHELPG	-0.579	0.935	0.000	1.099
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.383	-2.107	0.000
y	-2.107	-18.308	0.000
z	0.000	0.000	-25.285

Traceless
	x	y	z
x	-4.587	-2.107	0.000
y	-2.107	7.526	0.000
z	0.000	0.000	-2.940

Polar
3z²-r²	-5.879
x²-y²	-8.075
xy	-2.107
xz	0.000
yz	0.000

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

	x	y	z
x	4.542	-1.285	0.000
y	-1.285	6.588	0.000
z	0.000	0.000	2.622

<r²> (average value of r²) Å²

<r²>	92.172
(<r²>)^1/2	9.601

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-207.790265
Energy at 298.15K	-207.796367
HF Energy	-207.790265
Nuclear repulsion energy	119.948049

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 HF/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4054	3660	106.07
2	A'	3366	3039	18.13
3	A'	3341	3017	0.04
4	A'	3196	2886	18.03
5	A'	1937	1749	19.08
6	A'	1634	1475	15.90
7	A'	1583	1429	14.16
8	A'	1506	1360	0.59
9	A'	1460	1318	91.33
10	A'	1260	1138	21.24
11	A'	1011	913	40.69
12	A'	940	848	90.27
13	A'	726	655	16.98
14	A'	334	301	2.41
15	A"	3249	2933	20.99
16	A"	1649	1489	17.91
17	A"	1226	1107	0.50
18	A"	989	893	8.72
19	A"	523	472	20.96
20	A"	394	356	212.30
21	A"	31	28	0.06

Unscaled Zero Point Vibrational Energy (zpe) 17203.1 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 15532.7 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 HF/6-31G

A	B	C
0.59752	0.21095	0.16047

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

Geometric Data calculated at HF/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.445	0.485	0.000
C2	0.000	0.863	0.000
N3	1.009	0.103	0.000
O4	0.665	-1.273	0.000
H5	1.488	-1.748	0.000
H6	-1.577	-0.584	0.000
H7	-1.936	0.901	0.874
H8	-1.936	0.901	-0.874
H9	0.249	1.908	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4939	2.4832	2.7467	3.6860	1.0770	1.0850	1.0850	2.2128
C2	1.4939		1.2633	2.2380	3.0056	2.1408	2.1240	2.1240	1.0737
N3	2.4832	1.2633		1.4182	1.9118	2.6754	3.1732	3.1732	1.9582
O4	2.7467	2.2380	1.4182		0.9496	2.3460	3.5009	3.5009	3.2082
H5	3.6860	3.0056	1.9118	0.9496		3.2785	4.4160	4.4160	3.8599
H6	1.0770	2.1408	2.6754	2.3460	3.2785		1.7600	1.7600	3.0897
H7	1.0850	2.1240	3.1732	3.5009	4.4160	1.7600		1.7472	2.5596
H8	1.0850	2.1240	3.1732	3.5009	4.4160	1.7600	1.7472		2.5596
H9	2.2128	1.0737	1.9582	3.2082	3.8599	3.0897	2.5596	2.5596

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.285	C1	C2	H9	118.121
C2	C1	H6	111.732	C2	C1	H7	109.882
C2	C1	H8	109.882	C2	N3	O4	113.023
N3	C2	H9	113.595	N3	O4	H5	105.989
H6	C1	H7	108.991	H6	C1	H8	108.991
H7	C1	H8	107.251

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.530
2	C	0.080
3	N	-0.144
4	O	-0.634
5	H	0.433
6	H	0.233
7	H	0.179
8	H	0.179
9	H	0.205

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

	x	y	z	Total
	-0.818	0.645	0.000	1.042
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.223	-4.364	0.000
y	-4.364	-21.293	0.000
z	0.000	0.000	-25.320

Traceless
	x	y	z
x	0.083	-4.364	0.000
y	-4.364	2.979	0.000
z	0.000	0.000	-3.063

Polar
3z²-r²	-6.125
x²-y²	-1.930
xy	-4.364
xz	0.000
yz	0.000

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

	x	y	z
x	5.140	-1.400	0.000
y	-1.400	5.645	0.000
z	0.000	0.000	2.628

<r²> (average value of r²) Å²

<r²>	79.102
(<r²>)^1/2	8.894

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: HF/6-31G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: HF/6-31G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)