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 B3LYP/6-31+G**

	hartrees
Energy at 0K	-209.155944
Energy at 298.15K	-209.161933
Nuclear repulsion energy	116.875679

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 B3LYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3826	3689	95.03
2	A	3142	3030	13.46
3	A	3107	2996	12.64
4	A	3035	2926	19.99
5	A	1736	1673	1.24
6	A	1486	1433	12.14
7	A	1439	1387	3.72
8	A	1401	1351	22.92
9	A	1285	1239	55.92
10	A	1150	1109	3.98
11	A	1003	967	141.51
12	A	905	872	26.85
13	A	565	544	15.56
14	A	325	313	3.04
15	A	3088	2977	14.47
16	A	1483	1430	11.05
17	A	1080	1041	1.25
18	A	911	879	10.53
19	A	399	385	152.66
20	A	285	275	1.05
21	A	197	190	0.24

Unscaled Zero Point Vibrational Energy (zpe) 15922.3 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 15352.3 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 B3LYP/6-31+G**

A	B	C
1.53563	0.14043	0.13182

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.293	1.317	0.000
C2	0.000	0.564	0.000
N3	-0.002	-0.712	0.000
O4	1.314	-1.224	0.000
H5	1.175	-2.180	0.000
H6	-2.140	0.627	0.000
H7	-1.361	1.965	0.882
H8	-1.361	1.965	-0.882
H9	0.948	1.111	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4961	2.4048	3.6400	4.2802	1.0925	1.0968	1.0968	2.2499
C2	1.4961		1.2761	2.2184	2.9851	2.1409	2.1434	2.1434	1.0941
N3	2.4048	1.2761		1.4122	1.8818	2.5226	3.1293	3.1293	2.0556
O4	3.6400	2.2184	1.4122		0.9669	3.9186	4.2546	4.2546	2.3627
H5	4.2802	2.9851	1.8818	0.9669		4.3440	4.9390	4.9390	3.2987
H6	1.0925	2.1409	2.5226	3.9186	4.3440		1.7818	1.7818	3.1252
H7	1.0968	2.1434	3.1293	4.2546	4.9390	1.7818		1.7643	2.6151
H8	1.0968	2.1434	3.1293	4.2546	4.9390	1.7818	1.7643		2.6151
H9	2.2499	1.0941	2.0556	2.3627	3.2987	3.1252	2.6151	2.6151

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	120.120	C1	C2	H9	119.791
C2	C1	H6	110.624	C2	C1	H7	110.566
C2	C1	H8	110.566	C2	N3	O4	111.116
N3	C2	H9	120.088	N3	O4	H5	102.945
H6	C1	H7	108.952	H6	C1	H8	108.952
H7	C1	H8	107.091

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken	ESP
1	O	-0.301	-0.423
2	H	0.355	0.419
3	N	-0.223	-0.386
4	C	0.022	-0.473
5	H	0.145	0.450
6	C	-0.500	0.131
7	H	0.176	0.117
8	H	0.163	0.117
9	H	0.163	0.049

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

	x	y	z	Total
	0.484	0.744	0.000	0.888
CHELPG
AIM
ESP	-0.460	0.703	0.000	0.840

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.043	-2.172	0.000
y	-2.172	-18.929	0.000
z	0.000	0.000	-25.690

Traceless
	x	y	z
x	-3.733	-2.172	0.000
y	-2.172	6.938	0.000
z	0.000	0.000	-3.205

Polar
3z²-r²	-6.409
x²-y²	-7.114
xy	-2.172
xz	0.000
yz	0.000

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

	x	y	z
x	5.959	-1.384	0.000
y	-1.384	7.436	0.000
z	0.000	0.000	4.035

<r²> (average value of r²) Å²

<r²>	92.617
(<r²>)^1/2	9.624

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-209.155206
Energy at 298.15K
HF Energy	-209.155206
Nuclear repulsion energy	119.348102

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 B3LYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3831	3694	96.37
2	A'	3176	3062	9.23
3	A'	3160	3047	3.68
4	A'	3041	2932	13.96
5	A'	1739	1676	11.47
6	A'	1483	1429	15.98
7	A'	1409	1359	13.79
8	A'	1369	1320	20.32
9	A'	1339	1291	61.58
10	A'	1144	1103	10.33
11	A'	927	894	108.89
12	A'	907	874	44.53
13	A'	676	652	12.64
14	A'	311	299	1.61
15	A"	3091	2981	12.14
16	A"	1491	1437	11.65
17	A"	1064	1026	0.70
18	A"	865	834	14.81
19	A"	497	479	38.19
20	A"	387	373	104.13
21	A"	43i	41i	0.03

Unscaled Zero Point Vibrational Energy (zpe) 15931.4 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 15361.0 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 B3LYP/6-31+G**

A	B	C
0.59474	0.20903	0.15924

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.452	0.492	0.000
C2	0.000	0.863	0.000
N3	1.019	0.090	0.000
O4	0.659	-1.276	0.000
H5	1.519	-1.717	0.000
H6	-1.592	-0.589	0.000
H7	-1.947	0.917	0.881
H8	-1.947	0.917	-0.881
H9	0.272	1.918	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4990	2.5041	2.7535	3.7022	1.0897	1.0966	1.0966	2.2379
C2	1.4990		1.2793	2.2384	2.9942	2.1546	2.1377	2.1377	1.0895
N3	2.5041	1.2793		1.4131	1.8753	2.6980	3.2030	3.2030	1.9747
O4	2.7535	2.2384	1.4131		0.9665	2.3531	3.5182	3.5182	3.2175
H5	3.7022	2.9942	1.8753	0.9665		3.3087	4.4417	4.4417	3.8432
H6	1.0897	2.1546	2.6980	2.3531	3.3087		1.7812	1.7812	3.1240
H7	1.0966	2.1377	3.2030	3.5182	4.4417	1.7812		1.7626	2.5887
H8	1.0966	2.1377	3.2030	3.5182	4.4417	1.7812	1.7626		2.5887
H9	2.2379	1.0895	1.9747	3.2175	3.8432	3.1240	2.5887	2.5887

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.481	C1	C2	H9	118.813
C2	C1	H6	111.699	C2	C1	H7	109.914
C2	C1	H8	109.914	C2	N3	O4	112.388
N3	C2	H9	112.705	N3	O4	H5	102.384
H6	C1	H7	109.115	H6	C1	H8	109.115
H7	C1	H8	106.962

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.523
2	C	0.037
3	N	-0.236
4	O	-0.311
5	H	0.365
6	H	0.190
7	H	0.165
8	H	0.165
9	H	0.147

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

	x	y	z	Total
	-0.814	0.340	0.000	0.882
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.429	-4.096	0.000
y	-4.096	-21.601	0.000
z	0.000	0.000	-25.729

Traceless
	x	y	z
x	0.235	-4.096	0.000
y	-4.096	2.978	0.000
z	0.000	0.000	-3.214

Polar
3z²-r²	-6.427
x²-y²	-1.829
xy	-4.096
xz	0.000
yz	0.000

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

	x	y	z
x	6.449	-1.205	0.000
y	-1.205	6.507	0.000
z	0.000	0.000	4.041

<r²> (average value of r²) Å²

<r²>	79.844
(<r²>)^1/2	8.936

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: B3LYP/6-31+G**

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: B3LYP/6-31+G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)