	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: HF/STO-3G

19 10 17 12 22

States and conformations

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

Conformer 1 (CS H all up)

Jump to S1C2 S1C3

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-166.668799
Energy at 298.15K	-166.672589
HF Energy	-166.668799
Nuclear repulsion energy	69.636050

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 HF/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4270	3486	7.04
2	A'	3910	3192	9.22
3	A'	3593	2934	8.42
4	A'	2063	1685	101.31
5	A'	1665	1359	35.93
6	A'	1571	1282	59.43
7	A'	1424	1163	53.47
8	A'	1218	995	120.23
9	A'	612	500	1.46
10	A"	1212	990	7.40
11	A"	890	726	22.77
12	A"	269	220	46.65

Unscaled Zero Point Vibrational Energy (zpe) 11348.3 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 9265.9 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 HF/STO-3G

A	B	C
2.48581	0.36105	0.31526

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

Geometric Data calculated at HF/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.389
O2	-1.014	-0.562
N3	1.211	-0.009
H4	-0.331	1.436
H5	-1.857	-0.045
H6	1.828	0.833

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3905	1.2743	1.0982	1.9065	1.8811
O2	1.3905		2.2927	2.1117	0.9884	3.1663
N3	1.2743	2.2927		2.1130	3.0674	1.0440
H4	1.0982	2.1117	2.1130		2.1258	2.2417
H5	1.9065	0.9884	3.0674	2.1258		3.7876
H6	1.8811	3.1663	1.0440	2.2417	3.7876

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.276	C1	N3	H6	108.059
O2	C1	N3	118.654	O2	C1	H4	115.603
N3	C1	H4	125.743

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.174
2	O	-0.266
3	N	-0.314
4	H	0.057
5	H	0.200
6	H	0.150

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

	x	y	z	Total
	-1.618	3.161	0.000	3.551
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.339	0.905	0.000
y	0.905	-16.370	0.000
z	0.000	0.000	-16.475

Traceless
	x	y	z
x	2.084	0.905	0.000
y	0.905	-0.964	0.000
z	0.000	0.000	-1.120

Polar
3z²-r²	-2.240
x²-y²	2.032
xy	0.905
xz	0.000
yz	0.000

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

	x	y	z
x	3.522	0.120	0.000
y	0.120	1.360	0.000
z	0.000	0.000	0.385

<r²> (average value of r²) Å²

<r²>	41.406
(<r²>)^1/2	6.435

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-166.679160
Energy at 298.15K	-166.683253
HF Energy	-166.679160
Nuclear repulsion energy	70.083187

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 HF/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4254	3473	10.36
2	A'	3920	3201	7.44
3	A'	3644	2976	3.51
4	A'	2026	1655	143.95
5	A'	1681	1373	21.67
6	A'	1601	1307	31.18
7	A'	1368	1117	14.84
8	A'	1224	999	112.90
9	A'	595	486	33.77
10	A"	1219	995	2.34
11	A"	911	744	30.30
12	A"	616	503	128.05

Unscaled Zero Point Vibrational Energy (zpe) 11529.2 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 9413.6 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 HF/STO-3G

A	B	C
2.26050	0.37509	0.32171

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

Geometric Data calculated at HF/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.433
O2	-1.126	-0.366
N3	1.166	-0.081
H4	-0.263	1.497
H5	-0.767	-1.288
H6	1.875	0.683

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3810	1.2748	1.0958	1.8843	1.8914
O2	1.3810		2.3103	2.0534	0.9899	3.1791
N3	1.2748	2.3103		2.1292	2.2788	1.0421
H4	1.0958	2.0534	2.1292		2.8304	2.2872
H5	1.8843	0.9899	2.2788	2.8304		3.2958
H6	1.8914	3.1791	1.0421	2.2872	3.2958

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	104.046	C1	N3	H6	109.021
O2	C1	N3	120.842	O2	C1	H4	111.488
N3	C1	H4	127.671

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.182
2	O	-0.278
3	N	-0.348
4	H	0.075
5	H	0.217
6	H	0.152

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

	x	y	z	Total
	0.239	1.093	0.000	1.118
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-18.715	2.629	0.000
y	2.629	-13.393	0.000
z	0.000	0.000	-16.462

Traceless
	x	y	z
x	-3.788	2.629	0.000
y	2.629	4.196	0.000
z	0.000	0.000	-0.408

Polar
3z²-r²	-0.816
x²-y²	-5.323
xy	2.629
xz	0.000
yz	0.000

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

	x	y	z
x	2.795	0.196	0.000
y	0.196	1.881	0.000
z	0.000	0.000	0.382

<r²> (average value of r²) Å²

<r²>	40.566
(<r²>)^1/2	6.369

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-166.674937
Energy at 298.15K	-166.678959
HF Energy	-166.674937
Nuclear repulsion energy	69.844454

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 HF/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4236	3459	13.81
2	A'	3852	3145	17.91
3	A'	3683	3007	9.67
4	A'	2017	1647	115.02
5	A'	1667	1361	11.45
6	A'	1602	1308	23.45
7	A'	1364	1114	76.02
8	A'	1238	1011	62.49
9	A'	619	505	38.31
10	A"	1278	1044	31.83
11	A"	902	736	27.72
12	A"	487	397	88.32

Unscaled Zero Point Vibrational Energy (zpe) 11472.2 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 9367.0 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 HF/STO-3G

A	B	C
2.14708	0.37103	0.31636

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

Geometric Data calculated at HF/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.456
O2	-1.112	-0.372
N3	1.234	0.134
H4	-0.294	1.509
H5	-0.760	-1.298
H6	1.314	-0.911

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3862	1.2751	1.0935	1.9113	1.8957
O2	1.3862		2.4001	2.0511	0.9908	2.4852
N3	1.2751	2.4001		2.0552	2.4551	1.0482
H4	1.0935	2.0511	2.0552		2.8454	2.9052
H5	1.9113	0.9908	2.4551	2.8454		2.1099
H6	1.8957	2.4852	1.0482	2.9052	2.1099

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.840	C1	N3	H6	108.975
O2	C1	N3	128.749	O2	C1	H4	111.061
N3	C1	H4	120.190

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.177
2	O	-0.273
3	N	-0.323
4	H	0.091
5	H	0.197
6	H	0.131

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

	x	y	z	Total
	-0.773	-1.585	0.000	1.764
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.846	-1.880	0.000
y	-1.880	-12.892	0.000
z	0.000	0.000	-16.486

Traceless
	x	y	z
x	-7.157	-1.880	0.000
y	-1.880	6.274	0.000
z	0.000	0.000	0.883

Polar
3z²-r²	1.765
x²-y²	-8.954
xy	-1.880
xz	0.000
yz	0.000

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

	x	y	z
x	2.387	-0.334	0.000
y	-0.334	2.194	0.000
z	0.000	0.000	0.428

<r²> (average value of r²) Å²

<r²>	40.878
(<r²>)^1/2	6.394