	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/6-311G*

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/6-311G*

	hartrees
Energy at 0K	-168.937931
Energy at 298.15K	-168.941992
HF Energy	-168.937931
Nuclear repulsion energy	71.812113

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4197	3796	83.67
2	A'	3791	3429	3.73
3	A'	3240	2930	70.93
4	A'	1937	1752	261.23
5	A'	1588	1436	27.54
6	A'	1467	1327	224.61
7	A'	1309	1184	91.79
8	A'	1157	1047	193.93
9	A'	670	606	0.51
10	A"	1183	1070	12.95
11	A"	916	828	62.52
12	A"	367	332	106.84

Unscaled Zero Point Vibrational Energy (zpe) 10910.9 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 9867.9 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/6-311G*

A	B	C
2.78932	0.37689	0.33202

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

Geometric Data calculated at HF/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.363
O2	-0.991	-0.533
N3	1.186	0.002
H4	-0.336	1.394
H5	-1.831	-0.114
H6	1.795	0.794

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3357	1.2395	1.0853	1.8920	1.8464
O2	1.3357		2.2416	2.0354	0.9386	3.0860
N3	1.2395	2.2416		2.0632	3.0191	0.9993
H4	1.0853	2.0354	2.0632		2.1235	2.2148
H5	1.8920	0.9386	3.0191	2.1235		3.7382
H6	1.8464	3.0860	0.9993	2.2148	3.7382

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	111.400	C1	N3	H6	110.661
O2	C1	N3	120.980	O2	C1	H4	114.037
N3	C1	H4	124.984

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.228
2	O	-0.563
3	N	-0.566
4	H	0.174
5	H	0.429
6	H	0.298

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

	x	y	z	Total
	-2.281	3.671	0.000	4.322
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.892	1.224	0.000
y	1.224	-17.862	0.000
z	0.000	0.000	-18.727

Traceless
	x	y	z
x	4.402	1.224	0.000
y	1.224	-1.553	0.000
z	0.000	0.000	-2.850

Polar
3z²-r²	-5.700
x²-y²	3.970
xy	1.224
xz	0.000
yz	0.000

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

	x	y	z
x	4.478	-0.066	0.000
y	-0.066	2.610	0.000
z	0.000	0.000	1.638

<r²> (average value of r²) Å²

<r²>	40.548
(<r²>)^1/2	6.368

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-168.949734
Energy at 298.15K	-168.954004
HF Energy	-168.949734
Nuclear repulsion energy	72.176718

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4116	3723	70.16
2	A'	3798	3435	5.17
3	A'	3317	3000	42.01
4	A'	1907	1724	374.41
5	A'	1554	1405	43.89
6	A'	1490	1348	2.73
7	A'	1324	1197	130.32
8	A'	1171	1059	210.59
9	A'	640	579	59.77
10	A"	1192	1078	1.98
11	A"	918	830	33.36
12	A"	662	599	254.17

Unscaled Zero Point Vibrational Energy (zpe) 11043.9 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 9988.1 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/6-311G*

A	B	C
2.47237	0.39244	0.33868

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

Geometric Data calculated at HF/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.408
O2	-1.095	-0.341
N3	1.144	-0.080
H4	-0.257	1.457
H5	-0.842	-1.251
H6	1.849	0.628

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3266	1.2439	1.0801	1.8600	1.8619
O2	1.3266		2.2546	1.9838	0.9443	3.0993
N3	1.2439	2.2546		2.0794	2.3058	0.9988
H4	1.0801	1.9838	2.0794		2.7702	2.2626
H5	1.8600	0.9443	2.3058	2.7702		3.2819
H6	1.8619	3.0993	0.9988	2.2626	3.2819

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.812	C1	N3	H6	111.779
O2	C1	N3	122.564	O2	C1	H4	110.618
N3	C1	H4	126.817

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.265
2	O	-0.591
3	N	-0.630
4	H	0.211
5	H	0.437
6	H	0.308

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

	x	y	z	Total
	0.083	1.194	0.000	1.197
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.993	3.545	0.000
y	3.545	-13.651	0.000
z	0.000	0.000	-18.717

Traceless
	x	y	z
x	-3.809	3.545	0.000
y	3.545	5.704	0.000
z	0.000	0.000	-1.895

Polar
3z²-r²	-3.790
x²-y²	-6.342
xy	3.545
xz	0.000
yz	0.000

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

	x	y	z
x	3.998	-0.052	0.000
y	-0.052	2.955	0.000
z	0.000	0.000	1.624

<r²> (average value of r²) Å²

<r²>	39.909
(<r²>)^1/2	6.317

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-168.943288
Energy at 298.15K	-168.947486
HF Energy	-168.943288
Nuclear repulsion energy	71.846674

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4142	3746	45.14
2	A'	3716	3360	5.26
3	A'	3375	3052	22.13
4	A'	1902	1720	382.33
5	A'	1537	1390	2.54
6	A'	1481	1340	30.24
7	A'	1247	1127	326.90
8	A'	1188	1074	37.14
9	A'	649	587	46.24
10	A"	1200	1086	63.69
11	A"	952	861	102.45
12	A"	527	477	113.72

Unscaled Zero Point Vibrational Energy (zpe) 10957.5 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 9910.0 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/6-311G*

A	B	C
2.29397	0.38977	0.33316

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

Geometric Data calculated at HF/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.437
O2	-1.079	-0.352
N3	1.203	0.122
H4	-0.297	1.471
H5	-0.848	-1.265
H6	1.359	-0.870

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3368	1.2436	1.0757	1.9015	1.8856
O2	1.3368		2.3310	1.9835	0.9422	2.4926
N3	1.2436	2.3310		2.0174	2.4757	1.0045
H4	1.0757	1.9835	2.0174		2.7908	2.8677
H5	1.9015	0.9422	2.4757	2.7908		2.2415
H6	1.8856	2.4926	1.0045	2.8677	2.2415

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	111.930	C1	N3	H6	113.595
O2	C1	N3	129.162	O2	C1	H4	110.131
N3	C1	H4	120.707

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.270
2	O	-0.596
3	N	-0.611
4	H	0.241
5	H	0.420
6	H	0.277

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

	x	y	z	Total
	-1.046	-2.000	0.000	2.257
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.695	-2.101	0.000
y	-2.101	-12.612	0.000
z	0.000	0.000	-18.690

Traceless
	x	y	z
x	-8.044	-2.101	0.000
y	-2.101	8.580	0.000
z	0.000	0.000	-0.536

Polar
3z²-r²	-1.073
x²-y²	-11.082
xy	-2.101
xz	0.000
yz	0.000

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

	x	y	z
x	3.820	-0.289	0.000
y	-0.289	3.125	0.000
z	0.000	0.000	1.643

<r²> (average value of r²) Å²

<r²>	40.315
(<r²>)^1/2	6.349