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 B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-209.069534
Energy at 298.15K	-209.075602
Nuclear repulsion energy	117.420967

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3813	3680	98.34
2	A	3159	3048	9.26
3	A	3103	2995	15.94
4	A	3038	2932	21.18
5	A	1751	1690	0.62
6	A	1455	1404	15.96
7	A	1435	1384	8.68
8	A	1376	1328	23.35
9	A	1276	1231	49.27
10	A	1151	1110	3.50
11	A	1043	1006	161.52
12	A	916	884	6.34
13	A	569	549	13.01
14	A	322	311	3.10
15	A	3105	2997	12.74
16	A	1446	1396	8.89
17	A	1062	1025	0.44
18	A	908	877	9.46
19	A	430	415	128.15
20	A	291	281	0.61
21	A	216	208	0.63

Unscaled Zero Point Vibrational Energy (zpe) 15933.5 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 15375.8 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 B3PW91/cc-pVDZ

A	B	C
1.53436	0.14219	0.13339

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.297	1.298	0.000
C2	0.000	0.564	0.000
N3	0.011	-0.712	0.000
O4	1.310	-1.205	0.000
H5	1.167	-2.161	0.000
H6	-2.137	0.590	0.000
H7	-1.379	1.950	0.886
H8	-1.379	1.950	-0.886
H9	0.947	1.126	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4899	2.3982	3.6140	4.2466	1.0987	1.1030	1.1030	2.2504
C2	1.4899		1.2764	2.2014	2.9643	2.1367	2.1464	2.1464	1.1013
N3	2.3982	1.2764		1.3896	1.8534	2.5115	3.1311	3.1311	2.0629
O4	3.6140	2.2014	1.3896		0.9666	3.8862	4.2391	4.2391	2.3589
H5	4.2466	2.9643	1.8534	0.9666		4.2990	4.9159	4.9159	3.2941
H6	1.0987	2.1367	2.5115	3.8862	4.2990		1.7913	1.7913	3.1300
H7	1.1030	2.1464	3.1311	4.2391	4.9159	1.7913		1.7718	2.6219
H8	1.1030	2.1464	3.1311	4.2391	4.9159	1.7913	1.7718		2.6219
H9	2.2504	1.1013	2.0629	2.3589	3.2941	3.1300	2.6219	2.6219

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	120.008	C1	C2	H9	119.810
C2	C1	H6	110.354	C2	C1	H7	110.860
C2	C1	H8	110.860	C2	N3	O4	111.254
N3	C2	H9	120.181	N3	O4	H5	102.242
H6	C1	H7	108.901	H6	C1	H8	108.901
H7	C1	H8	106.868

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.187
2	H	0.166
3	N	-0.116
4	C	-0.001
5	H	0.017
6	C	-0.060
7	H	0.057
8	H	0.062
9	H	0.062

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

	x	y	z	Total
	0.305	0.370	0.000	0.480
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.884	-2.157	0.000
y	-2.157	-18.382	0.000
z	0.000	0.000	-24.701

Traceless
	x	y	z
x	-3.342	-2.157	0.000
y	-2.157	6.410	0.000
z	0.000	0.000	-3.068

Polar
3z²-r²	-6.137
x²-y²	-6.501
xy	-2.157
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>	91.244
(<r²>)^1/2	9.552

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-209.068996
Energy at 298.15K	-209.075004
HF Energy	-209.068996
Nuclear repulsion energy	119.885744

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3818	3685	101.62
2	A'	3190	3078	4.51
3	A'	3164	3054	7.88
4	A'	3047	2940	13.30
5	A'	1756	1695	8.32
6	A'	1449	1398	21.82
7	A'	1386	1338	23.66
8	A'	1367	1319	31.85
9	A'	1330	1283	30.14
10	A'	1141	1101	8.40
11	A'	964	930	148.46
12	A'	927	895	5.06
13	A'	677	653	12.26
14	A'	309	298	1.26
15	A"	3111	3002	9.77
16	A"	1456	1405	10.02
17	A"	1046	1010	0.21
18	A"	859	829	13.45
19	A"	513	495	35.06
20	A"	393	379	82.62
21	A"	60	58	0.04

Unscaled Zero Point Vibrational Energy (zpe) 15981.0 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 15421.7 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 B3PW91/cc-pVDZ

A	B	C
0.60354	0.21067	0.16087

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.447	0.490	0.000
C2	0.000	0.859	0.000
N3	1.015	0.081	0.000
O4	0.657	-1.264	0.000
H5	1.520	-1.698	0.000
H6	-1.579	-0.598	0.000
H7	-1.949	0.914	0.885
H8	-1.949	0.914	-0.885
H9	0.278	1.919	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4931	2.4961	2.7384	3.6860	1.0959	1.1027	1.1027	2.2400
C2	1.4931		1.2793	2.2215	2.9740	2.1484	2.1415	2.1415	1.0964
N3	2.4961	1.2793		1.3914	1.8484	2.6819	3.2044	3.2044	1.9811
O4	2.7384	2.2215	1.3914		0.9664	2.3326	3.5095	3.5095	3.2054
H5	3.6860	2.9740	1.8484	0.9664		3.2884	4.4318	4.4318	3.8243
H6	1.0959	2.1484	2.6819	2.3326	3.2884		1.7910	1.7910	3.1281
H7	1.1027	2.1415	3.2044	3.5095	4.4318	1.7910		1.7702	2.5987
H8	1.1027	2.1415	3.2044	3.5095	4.4318	1.7910	1.7702		2.5987
H9	2.2400	1.0964	1.9811	3.2054	3.8243	3.1281	2.5987	2.5987

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.243	C1	C2	H9	118.977
C2	C1	H6	111.232	C2	C1	H7	110.268
C2	C1	H8	110.268	C2	N3	O4	112.507
N3	C2	H9	112.780	N3	O4	H5	101.735
H6	C1	H7	109.093	H6	C1	H8	109.093
H7	C1	H8	106.771

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.077
2	C	-0.023
3	N	-0.118
4	O	-0.192
5	H	0.171
6	H	0.070
7	H	0.065
8	H	0.065
9	H	0.040

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

	x	y	z	Total
	-0.557	0.065	0.000	0.561
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.499	-3.846	0.000
y	-3.846	-20.871	0.000
z	0.000	0.000	-24.710

Traceless
	x	y	z
x	0.291	-3.846	0.000
y	-3.846	2.733	0.000
z	0.000	0.000	-3.025

Polar
3z²-r²	-6.049
x²-y²	-1.628
xy	-3.846
xz	0.000
yz	0.000

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

	x	y	z
x	5.746	-1.231	0.000
y	-1.231	5.915	0.000
z	0.000	0.000	3.132

<r²> (average value of r²) Å²

<r²>	78.726
(<r²>)^1/2	8.873

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: B3PW91/cc-pVDZ

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: B3PW91/cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)