	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: BLYP/6-31G*

19 10 17 12 22

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS H all up	¹A^'
1	2	no	CS OH down	¹A^'
1	3	no	CS CH up	¹A^'

Conformer 1 (CS H all up)

Jump to S1C2 S1C3

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-169.821427
Energy at 298.15K	-169.825531
HF Energy	-169.821427
Nuclear repulsion energy	70.280789

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3494	3466	16.19
2	A'	3371	3344	0.58
3	A'	3035	3011	45.62
4	A'	1677	1663	218.85
5	A'	1372	1361	28.15
6	A'	1353	1342	6.90
7	A'	1169	1160	77.88
8	A'	1043	1035	166.59
9	A'	569	565	44.65
10	A"	1004	996	0.51
11	A"	803	797	23.09
12	A"	639	633	177.43

Unscaled Zero Point Vibrational Energy (zpe) 9764.8 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 9685.7 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 BLYP/6-31G*

A	B	C
2.30936	0.37506	0.32266

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.415
O2	-1.127	-0.337
N3	1.174	-0.090
H4	-0.275	1.484
H5	-0.837	-1.277
H6	1.907	0.629

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3551	1.2785	1.1030	1.8878	1.9185
O2	1.3551		2.3143	2.0106	0.9829	3.1836
N3	1.2785	2.3143		2.1392	2.3352	1.0265
H4	1.1030	2.0106	2.1392		2.8171	2.3425
H5	1.8878	0.9829	2.3352	2.8171		3.3406
H6	1.9185	3.1836	1.0265	2.3425	3.3406

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.608	C1	N3	H6	112.218
O2	C1	N3	122.957	O2	C1	H4	109.334
N3	C1	H4	127.709

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.246
2	O	-0.499
3	N	-0.538
4	H	0.126
5	H	0.387
6	H	0.278

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

	x	y	z	Total
	0.066	0.861	0.000	0.864
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.200	3.183	0.000
y	3.183	-14.125	0.000
z	0.000	0.000	-18.497

Traceless
	x	y	z
x	-2.889	3.183	0.000
y	3.183	4.724	0.000
z	0.000	0.000	-1.835

Polar
3z²-r²	-3.670
x²-y²	-5.075
xy	3.183
xz	0.000
yz	0.000

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

	x	y	z
x	4.482	0.204	0.000
y	0.204	3.463	0.000
z	0.000	0.000	1.461

<r²> (average value of r²) Å²

<r²>	41.179
(<r²>)^1/2	6.417

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-169.821427
Energy at 298.15K	-169.825531
HF Energy	-169.821427
Nuclear repulsion energy	70.280787

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3494	3466	16.19
2	A'	3371	3344	0.58
3	A'	3035	3011	45.62
4	A'	1677	1663	218.85
5	A'	1372	1361	28.15
6	A'	1353	1342	6.90
7	A'	1169	1160	77.88
8	A'	1043	1035	166.59
9	A'	569	565	44.65
10	A"	1004	996	0.51
11	A"	803	797	23.09
12	A"	639	633	177.43

Rotational Constants (cm^-1) from geometry optimized at BLYP/6-31G*

A	B	C
2.30937	0.37506	0.32266

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.416
O2	-1.127	-0.337
N3	1.174	-0.090
H4	-0.275	1.484
H5	-0.837	-1.277
H6	1.907	0.629

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3551	1.2785	1.1030	1.8878	1.9185
O2	1.3551		2.3143	2.0107	0.9829	3.1836
N3	1.2785	2.3143		2.1392	2.3352	1.0265
H4	1.1030	2.0107	2.1392		2.8171	2.3425
H5	1.8878	0.9829	2.3352	2.8171		3.3406
H6	1.9185	3.1836	1.0265	2.3425	3.3406

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.606	C1	N3	H6	112.216
O2	C1	N3	122.956	O2	C1	H4	109.335
N3	C1	H4	127.710

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.246
2	O	-0.499
3	N	-0.538
4	H	0.126
5	H	0.387
6	H	0.278

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

	x	y	z	Total
	0.066	0.861	0.000	0.864
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.200	3.183	0.000
y	3.183	-14.125	0.000
z	0.000	0.000	-18.497

Traceless
	x	y	z
x	-2.889	3.183	0.000
y	3.183	4.724	0.000
z	0.000	0.000	-1.835

Polar
3z²-r²	-3.670
x²-y²	-5.075
xy	3.183
xz	0.000
yz	0.000

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

	x	y	z
x	4.482	0.204	0.000
y	0.204	3.463	0.000
z	0.000	0.000	1.461

<r²> (average value of r²) Å²

<r²>	41.179
(<r²>)^1/2	6.417

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-169.816666
Energy at 298.15K	-169.820707
HF Energy	-169.816666
Nuclear repulsion energy	69.754627

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3528	3500	7.02
2	A'	3273	3247	15.40
3	A'	3107	3082	15.22
4	A'	1671	1658	219.97
5	A'	1388	1377	0.45
6	A'	1328	1317	24.43
7	A'	1101	1092	198.46
8	A'	1040	1032	86.42
9	A'	566	561	30.70
10	A"	1036	1028	66.19
11	A"	810	803	40.84
12	A"	541	537	76.14

Unscaled Zero Point Vibrational Energy (zpe) 9694.4 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 9615.9 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 BLYP/6-31G*

A	B	C
2.23184	0.36395	0.31292

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.433
O2	-1.119	-0.355
N3	1.242	0.133
H4	-0.311	1.486
H5	-0.855	-1.298
H6	1.424	-0.883

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3685	1.2776	1.0977	1.9306	1.9389
O2	1.3685		2.4109	2.0099	0.9797	2.5972
N3	1.2776	2.4109		2.0594	2.5387	1.0326
H4	1.0977	2.0099	2.0594		2.8363	2.9362
H5	1.9306	0.9797	2.5387	2.8363		2.3161
H6	1.9389	2.5972	1.0326	2.9362	2.3161

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.497	C1	N3	H6	113.713
O2	C1	N3	131.289	O2	C1	H4	108.675
N3	C1	H4	120.036

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.207
2	O	-0.491
3	N	-0.491
4	H	0.152
5	H	0.373
6	H	0.251

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

	x	y	z	Total
	-0.915	-1.898	0.000	2.107
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.470	-1.824	0.000
y	-1.824	-13.179	0.000
z	0.000	0.000	-18.512

Traceless
	x	y	z
x	-6.625	-1.824	0.000
y	-1.824	7.312	0.000
z	0.000	0.000	-0.687

Polar
3z²-r²	-1.375
x²-y²	-9.292
xy	-1.824
xz	0.000
yz	0.000

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

	x	y	z
x	4.224	-0.124	0.000
y	-0.124	3.669	0.000
z	0.000	0.000	1.481

<r²> (average value of r²) Å²

<r²>	41.909
(<r²>)^1/2	6.474