	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/cc-pVDZ

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/cc-pVDZ

	hartrees
Energy at 0K	-168.918995
Energy at 298.15K	-168.923046
HF Energy	-168.918995
Nuclear repulsion energy	71.622293

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4177	3793	125.08
2	A'	3757	3412	7.68
3	A'	3234	2937	61.13
4	A'	1948	1769	263.00
5	A'	1561	1417	37.20
6	A'	1457	1323	206.33
7	A'	1298	1178	67.07
8	A'	1159	1053	188.56
9	A'	666	605	0.50
10	A"	1174	1066	8.55
11	A"	906	822	51.21
12	A"	359	326	86.02

Unscaled Zero Point Vibrational Energy (zpe) 10847.0 cm^-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 9849.1 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 HF/cc-pVDZ

A	B	C
2.74158	0.37664	0.33115

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

Geometric Data calculated at HF/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.364
O2	-0.993	-0.531
N3	1.187	-0.006
H4	-0.334	1.405
H5	-1.831	-0.095
H6	1.798	0.795

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3371	1.2439	1.0931	1.8875	1.8488
O2	1.3371		2.2428	2.0454	0.9445	3.0900
N3	1.2439	2.2428		2.0752	3.0195	1.0073
H4	1.0931	2.0454	2.0752		2.1193	2.2173
H5	1.8875	0.9445	3.0195	2.1193		3.7362
H6	1.8488	3.0900	1.0073	2.2173	3.7362

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	110.460	C1	N3	H6	109.968
O2	C1	N3	120.629	O2	C1	H4	114.257
N3	C1	H4	125.114

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.250
2	O	-0.254
3	N	-0.274
4	H	0.016
5	H	0.160
6	H	0.102

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

	x	y	z	Total
	-2.153	3.391	0.000	4.017
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.982	1.098	0.000
y	1.098	-17.612	0.000
z	0.000	0.000	-18.424

Traceless
	x	y	z
x	4.036	1.098	0.000
y	1.098	-1.409	0.000
z	0.000	0.000	-2.627

Polar
3z²-r²	-5.255
x²-y²	3.630
xy	1.098
xz	0.000
yz	0.000

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

	x	y	z
x	4.423	-0.046	0.000
y	-0.046	2.603	0.000
z	0.000	0.000	1.549

<r²> (average value of r²) Å²

<r²>	40.537
(<r²>)^1/2	6.367

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at HF/cc-pVDZ

	hartrees
Energy at 0K	-168.929561
Energy at 298.15K	-168.933820
HF Energy	-168.929561
Nuclear repulsion energy	71.945035

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4084	3708	97.92
2	A'	3761	3415	9.71
3	A'	3302	2999	36.91
4	A'	1920	1743	355.36
5	A'	1536	1394	45.79
6	A'	1479	1343	2.34
7	A'	1306	1186	119.65
8	A'	1171	1063	199.53
9	A'	639	580	53.06
10	A"	1182	1073	1.10
11	A"	908	825	28.96
12	A"	641	582	208.60

Unscaled Zero Point Vibrational Energy (zpe) 10963.7 cm^-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 9955.0 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/cc-pVDZ

A	B	C
2.44825	0.39080	0.33701

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

Geometric Data calculated at HF/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.408
O2	-1.099	-0.340
N3	1.147	-0.083
H4	-0.256	1.466
H5	-0.830	-1.253
H6	1.848	0.640

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3294	1.2478	1.0886	1.8565	1.8625
O2	1.3294		2.2607	1.9929	0.9511	3.1057
N3	1.2478	2.2607		2.0903	2.2974	1.0071
H4	1.0886	1.9929	2.0903		2.7784	2.2606
H5	1.8565	0.9511	2.2974	2.7784		3.2796
H6	1.8625	3.1057	1.0071	2.2606	3.2796

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	107.839	C1	N3	H6	110.925
O2	C1	N3	122.583	O2	C1	H4	110.622
N3	C1	H4	126.795

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.277
2	O	-0.277
3	N	-0.322
4	H	0.042
5	H	0.174
6	H	0.106

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

	x	y	z	Total
	-0.000	1.122	0.000	1.122
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.626	3.201	0.000
y	3.201	-13.716	0.000
z	0.000	0.000	-18.420

Traceless
	x	y	z
x	-3.558	3.201	0.000
y	3.201	5.307	0.000
z	0.000	0.000	-1.749

Polar
3z²-r²	-3.497
x²-y²	-5.910
xy	3.201
xz	0.000
yz	0.000

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

	x	y	z
x	3.963	-0.013	0.000
y	-0.013	2.941	0.000
z	0.000	0.000	1.545

<r²> (average value of r²) Å²

<r²>	39.919
(<r²>)^1/2	6.318

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at HF/cc-pVDZ

	hartrees
Energy at 0K	-168.924294
Energy at 298.15K	-168.928491
HF Energy	-168.924294
Nuclear repulsion energy	71.690492

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4115	3736	68.90
2	A'	3682	3343	2.33
3	A'	3356	3047	18.05
4	A'	1919	1743	359.49
5	A'	1517	1377	6.59
6	A'	1476	1341	30.73
7	A'	1245	1131	291.16
8	A'	1197	1087	34.36
9	A'	645	586	42.30
10	A"	1191	1081	54.09
11	A"	945	858	87.49
12	A"	524	476	96.45

Unscaled Zero Point Vibrational Energy (zpe) 10906.4 cm^-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 9903.0 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/cc-pVDZ

A	B	C
2.26741	0.38970	0.33254

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

Geometric Data calculated at HF/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.439
O2	-1.082	-0.349
N3	1.205	0.118
H4	-0.294	1.483
H5	-0.829	-1.263
H6	1.337	-0.886

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3379	1.2474	1.0848	1.8929	1.8825
O2	1.3379		2.3341	1.9938	0.9485	2.4779
N3	1.2474	2.3341		2.0279	2.4585	1.0125
H4	1.0848	1.9938	2.0279		2.7975	2.8765
H5	1.8929	0.9485	2.4585	2.7975		2.1987
H6	1.8825	2.4779	1.0125	2.8765	2.1987

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	110.605	C1	N3	H6	112.404
O2	C1	N3	129.027	O2	C1	H4	110.324
N3	C1	H4	120.648

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.278
2	O	-0.277
3	N	-0.310
4	H	0.069
5	H	0.158
6	H	0.083

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

	x	y	z	Total
	-1.058	-1.790	0.000	2.079
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.076	-1.967	0.000
y	-1.967	-12.715	0.000
z	0.000	0.000	-18.396

Traceless
	x	y	z
x	-7.520	-1.967	0.000
y	-1.967	8.021	0.000
z	0.000	0.000	-0.501

Polar
3z²-r²	-1.002
x²-y²	-10.361
xy	-1.967
xz	0.000
yz	0.000

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

	x	y	z
x	3.730	-0.321	0.000
y	-0.321	3.147	0.000
z	0.000	0.000	1.567

<r²> (average value of r²) Å²

<r²>	40.177
(<r²>)^1/2	6.339