	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: B97D3/6-31G*

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 B97D3/6-31G*

	hartrees
Energy at 0K	-169.766784
Energy at 298.15K	-169.770908
HF Energy	-169.766784
Nuclear repulsion energy	70.284232

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3567	3497	22.32
2	A'	3422	3355	0.43
3	A'	3057	2997	52.56
4	A'	1703	1670	232.84
5	A'	1386	1359	28.16
6	A'	1369	1342	5.42
7	A'	1184	1161	85.98
8	A'	1061	1040	167.62
9	A'	577	565	46.72
10	A"	1015	996	0.46
11	A"	811	795	22.86
12	A"	645	633	189.25

Unscaled Zero Point Vibrational Energy (zpe) 9898.2 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 9704.2 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 B97D3/6-31G*

A	B	C
2.33275	0.37873	0.32583

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.421
O2	-1.120	-0.339
N3	1.166	-0.095
H4	-0.278	1.485
H5	-0.804	-1.269
H6	1.880	0.640

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3539	1.2756	1.0993	1.8711	1.8926
O2	1.3539		2.2997	2.0090	0.9817	3.1559
N3	1.2756	2.2997		2.1406	2.2932	1.0245
H4	1.0993	2.0090	2.1406		2.8030	2.3171
H5	1.8711	0.9817	2.2932	2.8030		3.2933
H6	1.8926	3.1559	1.0245	2.3171	3.2933

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.364	C1	N3	H6	110.259
O2	C1	N3	121.963	O2	C1	H4	109.520
N3	C1	H4	128.517

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.245
2	O	-0.522
3	N	-0.569
4	H	0.146
5	H	0.404
6	H	0.296

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

	x	y	z	Total
	0.047	0.895	0.000	0.896
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.110	3.253	0.000
y	3.253	-13.938	0.000
z	0.000	0.000	-18.431

Traceless
	x	y	z
x	-2.925	3.253	0.000
y	3.253	4.832	0.000
z	0.000	0.000	-1.907

Polar
3z²-r²	-3.813
x²-y²	-5.172
xy	3.253
xz	0.000
yz	0.000

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

	x	y	z
x	4.419	0.155	0.000
y	0.155	3.387	0.000
z	0.000	0.000	1.473

<r²> (average value of r²) Å²

<r²>	40.809
(<r²>)^1/2	6.388

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-169.766785
Energy at 298.15K	-169.770907
HF Energy	-169.766785
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3568	3498	22.45
2	A'	3422	3355	0.43
3	A'	3057	2997	52.43
4	A'	1704	1670	232.59
5	A'	1386	1359	28.01
6	A'	1368	1341	5.51
7	A'	1184	1160	85.76
8	A'	1060	1040	168.04
9	A'	577	565	46.79
10	A"	1016	996	0.47
11	A"	811	795	23.06
12	A"	644	632	189.11

Unscaled Zero Point Vibrational Energy (zpe) 9897.8 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 9703.8 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 B97D3/6-31G*

A	B	C
2.33050	0.37889	0.32590

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.421
O2	-1.120	-0.340
N3	1.166	-0.095
H4	-0.278	1.485
H5	-0.804	-1.269
H6	1.879	0.640

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3541	1.2754	1.0994	1.8720	1.8921
O2	1.3541		2.2991	2.0099	0.9816	3.1554
N3	1.2754	2.2991		2.1405	2.2934	1.0245
H4	1.0994	2.0099	2.1405		2.8041	2.3167
H5	1.8720	0.9816	2.2934	2.8041		3.2934
H6	1.8921	3.1554	1.0245	2.3167	3.2934

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.425	C1	N3	H6	110.241
O2	C1	N3	121.911	O2	C1	H4	109.571
N3	C1	H4	128.518

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.245
2	O	-0.522
3	N	-0.569
4	H	0.146
5	H	0.404
6	H	0.296

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

	x	y	z	Total
	0.049	0.896	0.000	0.897
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.111	3.252	0.000
y	3.252	-13.932	0.000
z	0.000	0.000	-18.430

Traceless
	x	y	z
x	-2.930	3.252	0.000
y	3.252	4.839	0.000
z	0.000	0.000	-1.909

Polar
3z²-r²	-3.817
x²-y²	-5.180
xy	3.252
xz	0.000
yz	0.000

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

	x	y	z
x	4.417	0.155	0.000
y	0.155	3.388	0.000
z	0.000	0.000	1.473

<r²> (average value of r²) Å²

<r²>	40.803
(<r²>)^1/2	6.388

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-169.761997
Energy at 298.15K	-169.766055
HF Energy	-169.761997
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3610	3540	10.56
2	A'	3327	3262	13.10
3	A'	3137	3075	19.12
4	A'	1699	1665	233.44
5	A'	1399	1372	0.46
6	A'	1343	1317	24.67
7	A'	1110	1088	213.96
8	A'	1059	1039	79.75
9	A'	576	565	32.08
10	A"	1046	1026	69.25
11	A"	817	801	47.56
12	A"	541	531	78.20

Unscaled Zero Point Vibrational Energy (zpe) 9832.6 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 9639.9 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 B97D3/6-31G*

A	B	C
2.25057	0.36788	0.31620

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.437
O2	-1.114	-0.359
N3	1.238	0.135
H4	-0.312	1.485
H5	-0.826	-1.293
H6	1.386	-0.886

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3687	1.2741	1.0939	1.9171	1.9156
O2	1.3687		2.4030	2.0108	0.9781	2.5549
N3	1.2741	2.4030		2.0553	2.5099	1.0314
H4	1.0939	2.0108	2.0553		2.8258	2.9160
H5	1.9171	0.9781	2.5099	2.8258		2.2493
H6	1.9156	2.5549	1.0314	2.9160	2.2493

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.404	C1	N3	H6	111.953
O2	C1	N3	130.781	O2	C1	H4	108.969
N3	C1	H4	120.250

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.208
2	O	-0.516
3	N	-0.522
4	H	0.173
5	H	0.389
6	H	0.268

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

	x	y	z	Total
	-0.950	-1.933	0.000	2.154
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.453	-1.859	0.000
y	-1.859	-12.948	0.000
z	0.000	0.000	-18.441

Traceless
	x	y	z
x	-6.758	-1.859	0.000
y	-1.859	7.499	0.000
z	0.000	0.000	-0.741

Polar
3z²-r²	-1.482
x²-y²	-9.505
xy	-1.859
xz	0.000
yz	0.000

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

	x	y	z
x	4.188	-0.130	0.000
y	-0.130	3.573	0.000
z	0.000	0.000	1.492

<r²> (average value of r²) Å²

<r²>	41.526
(<r²>)^1/2	6.444