CCCBDB calculation results Page

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

Conformer 1 (CS trans)

Jump to S1C2

Energy calculated at BLYP/3-21G*

	hartrees
Energy at 0K	-207.906439
Energy at 298.15K	-207.912261
Nuclear repulsion energy	113.839037

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 BLYP/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3304	3283	7.63
2	A	3064	3044	16.45
3	A	3037	3017	7.18
4	A	2966	2946	18.15
5	A	1583	1572	2.33
6	A	1499	1489	7.33
7	A	1415	1406	5.55
8	A	1364	1355	18.58
9	A	1229	1221	48.91
10	A	1117	1110	8.46
11	A	948	942	67.31
12	A	859	854	26.60
13	A	517	513	15.55
14	A	297	295	2.20
15	A	3006	2986	17.00
16	A	1514	1505	10.18
17	A	1071	1064	0.00
18	A	889	883	20.21
19	A	368	366	131.22
20	A	257	256	4.72
21	A	206	205	0.37

Unscaled Zero Point Vibrational Energy (zpe) 15254.7 cm^-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 15155.6 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 BLYP/3-21G*

A	B	C
1.42965	0.13433	0.12572

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

Geometric Data calculated at BLYP/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.283	1.375	0.000
C2	0.000	0.570	0.000
N3	-0.059	-0.729	0.000
O4	1.353	-1.269	0.000
H5	1.143	-2.259	0.000
H6	-2.149	0.696	0.000
H7	-1.332	2.025	0.892
H8	-1.332	2.025	-0.892
H9	0.959	1.102	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5144	2.4334	3.7330	4.3686	1.1000	1.1047	1.1047	2.2582
C2	1.5144		1.2996	2.2828	3.0504	2.1525	2.1652	2.1652	1.0970
N3	2.4334	1.2996		1.5114	1.9455	2.5295	3.1620	3.1620	2.0948
O4	3.7330	2.2828	1.5114		1.0113	4.0154	4.3422	4.3422	2.4040
H5	4.3686	3.0504	1.9455	1.0113		4.4235	5.0269	5.0269	3.3659
H6	1.1000	2.1525	2.5295	4.0154	4.4235		1.7962	1.7962	3.1342
H7	1.1047	2.1652	3.1620	4.3422	5.0269	1.7962		1.7837	2.6262
H8	1.1047	2.1652	3.1620	4.3422	5.0269	1.7962	1.7837		2.6262
H9	2.2582	1.0970	2.0948	2.4040	3.3659	3.1342	2.6262	2.6262

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	119.514	C1	C2	H9	118.840
C2	C1	H6	109.822	C2	C1	H7	110.540
C2	C1	H8	110.540	C2	N3	O4	108.363
N3	C2	H9	121.645	N3	O4	H5	98.998
H6	C1	H7	109.113	H6	C1	H8	109.113
H7	C1	H8	107.664

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G* Charges (e)

Number	Element	Mulliken
1	O	-0.400
2	H	0.341
3	N	-0.243
4	C	0.086
5	H	0.187
6	C	-0.574
7	H	0.206
8	H	0.199
9	H	0.199

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

	x	y	z	Total
	0.452	0.463	0.000	0.647
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.082	-2.103	0.000
y	-2.103	-18.276	0.000
z	0.000	0.000	-24.841

Traceless
	x	y	z
x	-3.523	-2.103	0.000
y	-2.103	6.685	0.000
z	0.000	0.000	-3.162

Polar
3z²-r²	-6.323
x²-y²	-6.806
xy	-2.103
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	95.605
(<r²>)^1/2	9.778

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at BLYP/3-21G*

	hartrees
Energy at 0K	-207.907701
Energy at 298.15K
HF Energy	-207.907701
Nuclear repulsion energy	116.592234

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 BLYP/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3321	3299	7.06
2	A'	3106	3086	4.54
3	A'	3064	3044	13.09
4	A'	2971	2952	12.64
5	A'	1589	1579	1.16
6	A'	1499	1490	13.09
7	A'	1405	1396	18.17
8	A'	1333	1325	0.59
9	A'	1283	1274	64.37
10	A'	1116	1109	16.58
11	A'	887	881	44.65
12	A'	835	830	52.52
13	A'	635	631	13.04
14	A'	299	297	1.89
15	A"	3008	2988	15.14
16	A"	1525	1515	12.15
17	A"	1066	1059	0.01
18	A"	831	825	17.99
19	A"	469	466	21.69
20	A"	328	325	101.22
21	A"	28i	28i	1.81

Unscaled Zero Point Vibrational Energy (zpe) 15269.7 cm^-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 15170.4 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 BLYP/3-21G*

A	B	C
0.54275	0.20656	0.15399

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

Geometric Data calculated at BLYP/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.458	0.486	0.000
C2	0.000	0.895	0.000
N3	1.053	0.130	0.000
O4	0.632	-1.324	0.000
H5	1.550	-1.745	0.000
H6	-1.534	-0.608	0.000
H7	-1.969	0.893	0.891
H8	-1.969	0.893	-0.891
H9	0.236	1.965	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5137	2.5355	2.7648	3.7450	1.0963	1.1048	1.1048	2.2486
C2	1.5137		1.3012	2.3072	3.0613	2.1471	2.1607	2.1607	1.0958
N3	2.5355	1.3012		1.5137	1.9400	2.6900	3.2412	3.2412	2.0080
O4	2.7648	2.3072	1.5137		1.0098	2.2818	3.5322	3.5322	3.3125
H5	3.7450	3.0613	1.9400	1.0098		3.2873	4.4875	4.4875	3.9355
H6	1.0963	2.1471	2.6900	2.2818	3.2873		1.7987	1.7987	3.1227
H7	1.1048	2.1607	3.2412	3.5322	4.4875	1.7987		1.7812	2.6083
H8	1.1048	2.1607	3.2412	3.5322	4.4875	1.7987	1.7812		2.6083
H9	2.2486	1.0958	2.0080	3.3125	3.9355	3.1227	2.6083	2.6083

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.349	C1	C2	H9	118.125
C2	C1	H6	109.662	C2	C1	H7	110.237
C2	C1	H8	110.237	C2	N3	O4	109.861
N3	C2	H9	113.527	N3	O4	H5	98.508
H6	C1	H7	109.614	H6	C1	H8	109.614
H7	C1	H8	107.447

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.590
2	C	0.072
3	N	-0.242
4	O	-0.403
5	H	0.345
6	H	0.225
7	H	0.197
8	H	0.197
9	H	0.198

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

	x	y	z	Total
	-0.479	0.216	0.000	0.526
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.540	-3.792	0.000
y	-3.792	-20.870	0.000
z	0.000	0.000	-24.868

Traceless
	x	y	z
x	0.330	-3.792	0.000
y	-3.792	2.833	0.000
z	0.000	0.000	-3.163

Polar
3z²-r²	-6.326
x²-y²	-1.669
xy	-3.792
xz	0.000
yz	0.000

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

	x	y	z
x	5.465	-1.446	0.000
y	-1.446	5.910	0.000
z	0.000	0.000	2.475

<r²> (average value of r²) Å²

<r²>	81.306
(<r²>)^1/2	9.017

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: BLYP/3-21G*

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: BLYP/3-21G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)