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 PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-208.978873
Energy at 298.15K	-208.984823
HF Energy	-208.978873
Nuclear repulsion energy	116.770089

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3717	3672	78.39
2	A'	3069	3032	10.57
3	A'	3013	2977	17.55
4	A'	2963	2927	18.59
5	A'	1664	1644	0.09
6	A'	1430	1412	11.58
7	A'	1392	1375	7.83
8	A'	1347	1331	20.27
9	A'	1240	1225	48.52
10	A'	1119	1106	3.71
11	A'	973	961	142.48
12	A'	877	867	27.59
13	A'	551	544	14.81
14	A'	315	311	3.62
15	A"	3013	2977	11.51
16	A"	1423	1406	8.57
17	A"	1033	1020	0.81
18	A"	879	868	8.52
19	A"	422	417	123.08
20	A"	277	274	0.13
21	A"	202	199	0.28

Unscaled Zero Point Vibrational Energy (zpe) 15458.9 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 15271.9 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 PBEPBE/Def2TZVPP

A	B	C
1.52551	0.14049	0.13181

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.302	1.311	0.000
C2	0.000	0.575	0.000
N3	0.019	-0.702	0.000
O4	1.311	-1.235	0.000
H5	1.154	-2.191	0.000
H6	-2.140	0.605	0.000
H7	-1.380	1.960	0.885
H8	-1.380	1.960	-0.885
H9	0.939	1.147	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4954	2.4071	3.6478	4.2767	1.0959	1.0999	1.0999	2.2466
C2	1.4954		1.2765	2.2345	2.9964	2.1400	2.1458	2.1458	1.0997
N3	2.4071	1.2765		1.3976	1.8722	2.5233	3.1339	3.1339	2.0652
O4	3.6478	2.2345	1.3976		0.9684	3.9105	4.2693	4.2693	2.4111
H5	4.2767	2.9964	1.8722	0.9684		4.3201	4.9423	4.9423	3.3448
H6	1.0959	2.1400	2.5233	3.9105	4.3201		1.7877	1.7877	3.1262
H7	1.0999	2.1458	3.1339	4.2693	4.9423	1.7877		1.7695	2.6113
H8	1.0999	2.1458	3.1339	4.2693	4.9423	1.7877	1.7695		2.6113
H9	2.2466	1.0997	2.0652	2.4111	3.3448	3.1262	2.6113	2.6113

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	120.338	C1	C2	H9	119.133
C2	C1	H6	110.402	C2	C1	H7	110.617
C2	C1	H8	110.617	C2	N3	O4	113.278
N3	C2	H9	120.528	N3	O4	H5	103.106
H6	C1	H7	109.009	H6	C1	H8	109.009
H7	C1	H8	107.105

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.196
2	C	-0.048
3	N	-0.084
4	O	-0.208
5	H	0.210
6	H	0.090
7	H	0.089
8	H	0.089
9	H	0.058

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

	x	y	z	Total
	-0.338	0.556	0.000	0.651
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.473	-2.165	0.000
y	-2.165	-19.092	0.000
z	0.000	0.000	-25.421

Traceless
	x	y	z
x	-3.217	-2.165	0.000
y	-2.165	6.356	0.000
z	0.000	0.000	-3.139

Polar
3z²-r²	-6.278
x²-y²	-6.382
xy	-2.165
xz	0.000
yz	0.000

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

	x	y	z
x	6.332	-1.555	0.000
y	-1.555	7.791	0.000
z	0.000	0.000	4.166

<r²> (average value of r²) Å²

<r²>	92.491
(<r²>)^1/2	9.617

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-208.978362
Energy at 298.15K
HF Energy	-208.978362
Nuclear repulsion energy	119.173216

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3720	3675	77.96
2	A	3097	3059	6.86
3	A	3074	3037	4.90
4	A	3020	2984	9.03
5	A	2972	2936	11.33
6	A	1668	1648	7.32
7	A	1431	1413	9.43
8	A	1426	1409	17.87
9	A	1349	1332	21.63
10	A	1331	1315	26.12
11	A	1291	1275	39.05
12	A	1107	1094	9.21
13	A	1017	1005	0.40
14	A	900	889	59.45
15	A	881	871	93.75
16	A	827	817	17.33
17	A	656	648	12.31
18	A	502	496	43.16
19	A	392	387	65.48
20	A	299	295	1.36
21	A	32i	32i	0.01

Unscaled Zero Point Vibrational Energy (zpe) 15463.0 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 15275.9 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 PBEPBE/Def2TZVPP

A	B	C
0.59591	0.20805	0.15877

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.436	-0.490	0.001
C2	-0.532	0.690	-0.010
N3	0.757	0.687	0.013
O4	1.291	-0.613	-0.001
H5	2.250	-0.433	-0.029
H6	-0.890	-1.434	0.020
H7	-2.124	-0.449	0.868
H8	-2.112	-0.486	-0.865
H9	-0.949	1.698	-0.021

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4872	2.4892	2.7296	3.6868	1.0906	1.1075	1.0992	2.2413
C2	1.4872		1.2890	2.2409	3.0001	2.1548	2.1460	2.1478	1.0905
N3	2.4892	1.2890		1.4059	1.8668	2.6858	3.2128	3.2219	1.9836
O4	2.7296	2.2409	1.4059		0.9767	2.3304	3.5275	3.5133	3.2187
H5	3.6868	3.0001	1.8668	0.9767		3.2966	4.4651	4.4422	3.8440
H6	1.0906	2.1548	2.6858	2.3304	3.2966		1.7921	1.7822	3.1326
H7	1.1075	2.1460	3.2128	3.5275	4.4651	1.7921		1.7340	2.6033
H8	1.0992	2.1478	3.2219	3.5133	4.4422	1.7822	1.7340		2.6141
H9	2.2413	1.0905	1.9836	3.2187	3.8440	3.1326	2.6033	2.6141

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.290	C1	C2	H9	120.017
C2	C1	H6	112.515	C2	C1	H7	110.747
C2	C1	H8	111.403	C2	N3	O4	112.439
N3	C2	H9	112.682	N3	O4	H5	101.650
H6	C1	H7	109.236	H6	C1	H8	108.956
H7	C1	H8	103.591

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.213
2	C	-0.070
3	N	-0.086
4	O	-0.211
5	H	0.209
6	H	0.097
7	H	0.092
8	H	0.092
9	H	0.091

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

	x	y	z	Total
	-0.679	-0.349	-0.002	0.764
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-18.878	-1.880	-0.007
y	-1.880	-25.869	0.002
z	-0.007	0.002	-25.452

Traceless
	x	y	z
x	6.782	-1.880	-0.007
y	-1.880	-3.704	0.002
z	-0.007	0.002	-3.078

Polar
3z²-r²	-6.156
x²-y²	6.991
xy	-1.880
xz	-0.007
yz	0.002

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

	x	y	z
x	7.969	-0.326	-0.001
y	-0.326	5.578	-0.000
z	-0.001	-0.000	4.164

<r²> (average value of r²) Å²

<r²>	79.933
(<r²>)^1/2	8.941

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: PBEPBE/Def2TZVPP

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: PBEPBE/Def2TZVPP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)