CCCBDB calculation results Page

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS H all up	¹A^'
1	3	yes	CS CH up	¹A^'

State

Conformation

minimum conformation

conformer description

state description

CS H all up

¹A^'

yes

CS CH up

¹A^'

Conformer 1 (CS H all up)

Jump to S1C2 S1C3

Energy calculated at B2PLYP/cc-pVDZ

	hartrees
Energy at 0K	-169.712432
Energy at 298.15K	-169.716421
HF Energy	-169.551397
Nuclear repulsion energy	70.541561

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 B2PLYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3840	3678	72.24
2	A'	3516	3368	2.87
3	A'	3051	2922	69.98
4	A'	1768	1694	175.13
5	A'	1423	1363	19.42
6	A'	1344	1287	155.42
7	A'	1199	1148	49.83
8	A'	1074	1028	195.60
9	A'	617	591	0.81
10	A"	1040	996	4.38
11	A"	831	796	53.12
12	A"	389	372	65.63

Unscaled Zero Point Vibrational Energy (zpe) 10046.1 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 9621.1 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 B2PLYP/cc-pVDZ

A	B	C
2.58562	0.36884	0.32279

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

Geometric Data calculated at B2PLYP/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.377
O2	-1.007	-0.533
N3	1.203	-0.024
H4	-0.341	1.429
H5	-1.846	-0.055
H6	1.822	0.792

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3571	1.2682	1.1060	1.8960	1.8683
O2	1.3571		2.2678	2.0719	0.9658	3.1234
N3	1.2682	2.2678		2.1204	3.0494	1.0239
H4	1.1060	2.0719	2.1204		2.1137	2.2546
H5	1.8960	0.9658	3.0494	2.1137		3.7642
H6	1.8683	3.1234	1.0239	2.2546	3.7642

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.237	C1	N3	H6	108.729
O2	C1	N3	119.462	O2	C1	H4	114.144
N3	C1	H4	126.394

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.112
2	O	-0.167
3	N	-0.186
4	H	-0.002
5	H	0.152
6	H	0.091

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

	x	y	z	Total
	-1.973	3.027	0.000	3.613
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.894	1.094	0.000
y	1.094	-17.745	0.000
z	0.000	0.000	-18.434

Traceless
	x	y	z
x	4.195	1.094	0.000
y	1.094	-1.581	0.000
z	0.000	0.000	-2.614

Polar
3z²-r²	-5.229
x²-y²	3.851
xy	1.094
xz	0.000
yz	0.000

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

	x	y	z
x	4.790	0.025	0.000
y	0.025	2.897	0.000
z	0.000	0.000	1.589

<r²> (average value of r²) Å²

<r²>	41.312
(<r²>)^1/2	6.427

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at B2PLYP/cc-pVDZ

	hartrees
Energy at 0K	-169.712432
Energy at 298.15K	-169.716421
HF Energy	-169.551397
Nuclear repulsion energy	70.541561

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 B2PLYP/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/cc-pVDZ

A	B	C
2.58562	0.36884	0.32279

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

Geometric Data calculated at B2PLYP/cc-pVDZ

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at B2PLYP/cc-pVDZ

	hartrees
Energy at 0K	-169.717878
Energy at 298.15K	-169.721983
HF Energy	-169.556374
Nuclear repulsion energy	70.495497

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 B2PLYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3758	3599	30.05
2	A'	3424	3279	6.54
3	A'	3198	3062	12.68
4	A'	1738	1665	239.22
5	A'	1409	1350	1.66
6	A'	1366	1308	27.30
7	A'	1141	1093	227.75
8	A'	1101	1055	51.31
9	A'	583	559	34.96
10	A"	1076	1031	65.78
11	A"	848	812	43.76
12	A"	542	519	74.74

Unscaled Zero Point Vibrational Energy (zpe) 10091.4 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 9664.5 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 B2PLYP/cc-pVDZ

A	B	C
2.23116	0.37478	0.32088

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

Geometric Data calculated at B2PLYP/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.440
O2	-1.106	-0.350
N3	1.231	0.121
H4	-0.301	1.494
H5	-0.814	-1.277
H6	1.347	-0.903

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3588	1.2712	1.0963	1.9001	1.9017
O2	1.3588		2.3833	2.0119	0.9713	2.5138
N3	1.2712	2.3833		2.0569	2.4772	1.0307
H4	1.0963	2.0119	2.0569		2.8179	2.9087
H5	1.9001	0.9713	2.4772	2.8179		2.1932
H6	1.9017	2.5138	1.0307	2.9087	2.1932

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.105	C1	N3	H6	110.982
O2	C1	N3	129.936	O2	C1	H4	109.602
N3	C1	H4	120.462

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.127
2	O	-0.185
3	N	-0.210
4	H	0.054
5	H	0.145
6	H	0.070

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

	x	y	z	Total
	-0.935	-1.794	0.000	2.023
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.558	-1.750	0.000
y	-1.750	-13.138	0.000
z	0.000	0.000	-18.424

Traceless
	x	y	z
x	-6.777	-1.750	0.000
y	-1.750	7.353	0.000
z	0.000	0.000	-0.576

Polar
3z²-r²	-1.152
x²-y²	-9.420
xy	-1.750
xz	0.000
yz	0.000

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

	x	y	z
x	4.023	-0.187	0.000
y	-0.187	3.515	0.000
z	0.000	0.000	1.610

<r²> (average value of r²) Å²

<r²>	41.136
(<r²>)^1/2	6.414

	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 HOCHNH (hydroxymethylimine)

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

Conformer 1 (CS H all up)

Conformer 2 (CS OH down)

Conformer 3 (CS CH up)