	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: wB97X-D/6-311G**

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 wB97X-D/6-311G**

	hartrees
Energy at 0K	-169.865964
Energy at 298.15K	-169.870148
HF Energy	-169.865964
Nuclear repulsion energy	71.424052

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3829	3662	53.93
2	A'	3578	3423	7.00
3	A'	3125	2989	35.35
4	A'	1768	1691	279.08
5	A'	1420	1358	27.01
6	A'	1393	1333	1.07
7	A'	1218	1165	115.35
8	A'	1094	1047	180.76
9	A'	600	574	52.69
10	A"	1063	1017	0.17
11	A"	835	799	25.64
12	A"	650	621	199.25

Unscaled Zero Point Vibrational Energy (zpe) 10286.7 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 9839.2 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 wB97X-D/6-311G**

A	B	C
2.38790	0.38695	0.33299

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.413
O2	-1.108	-0.335
N3	1.154	-0.092
H4	-0.262	1.474
H5	-0.823	-1.255
H6	1.874	0.622

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3369	1.2593	1.0926	1.8600	1.8858
O2	1.3369		2.2749	1.9968	0.9638	3.1320
N3	1.2593	2.2749		2.1105	2.2934	1.0140
H4	1.0926	1.9968	2.1105		2.7861	2.2996
H5	1.8600	0.9638	2.2934	2.7861		3.2858
H6	1.8858	3.1320	1.0140	2.2996	3.2858

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.774	C1	N3	H6	111.651
O2	C1	N3	122.363	O2	C1	H4	110.149
N3	C1	H4	127.488

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.166
2	O	-0.311
3	N	-0.410
4	H	0.110
5	H	0.259
6	H	0.187

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

	x	y	z	Total
	0.067	1.040	0.000	1.042
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.433	3.311	0.000
y	3.311	-13.885	0.000
z	0.000	0.000	-18.558

Traceless
	x	y	z
x	-3.211	3.311	0.000
y	3.311	5.110	0.000
z	0.000	0.000	-1.899

Polar
3z²-r²	-3.799
x²-y²	-5.547
xy	3.311
xz	0.000
yz	0.000

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

	x	y	z
x	4.354	0.055	0.000
y	0.055	3.327	0.000
z	0.000	0.000	1.791

<r²> (average value of r²) Å²

<r²>	40.278
(<r²>)^1/2	6.346

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-169.865964
Energy at 298.15K	-169.870147
HF Energy	-169.865964
Nuclear repulsion energy	71.422355

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3830	3663	54.03
2	A'	3579	3423	7.02
3	A'	3125	2989	35.28
4	A'	1769	1692	278.74
5	A'	1420	1358	26.88
6	A'	1392	1332	1.16
7	A'	1217	1164	115.43
8	A'	1093	1046	181.04
9	A'	600	574	52.70
10	A"	1063	1017	0.17
11	A"	835	799	25.79
12	A"	649	621	199.21

Unscaled Zero Point Vibrational Energy (zpe) 10285.9 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 9838.4 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 wB97X-D/6-311G**

A	B	C
2.38697	0.38698	0.33299

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.419
O2	-1.106	-0.338
N3	1.150	-0.094
H4	-0.264	1.477
H5	-0.800	-1.254
H6	1.860	0.632

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3403	1.2595	1.0909	1.8544	1.8723
O2	1.3403		2.2695	2.0015	0.9656	3.1208
N3	1.2595	2.2695		2.1139	2.2694	1.0153
H4	1.0909	2.0015	2.1139		2.7837	2.2858
H5	1.8544	0.9656	2.2694	2.7837		3.2611
H6	1.8723	3.1208	1.0153	2.2858	3.2611

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.923	C1	N3	H6	110.325
O2	C1	N3	121.585	O2	C1	H4	110.408
N3	C1	H4	128.007

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.166
2	O	-0.312
3	N	-0.410
4	H	0.110
5	H	0.259
6	H	0.187

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

	x	y	z	Total
	0.069	1.040	0.000	1.042
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.430	3.309	0.000
y	3.309	-13.882	0.000
z	0.000	0.000	-18.558

Traceless
	x	y	z
x	-3.210	3.309	0.000
y	3.309	5.112	0.000
z	0.000	0.000	-1.902

Polar
3z²-r²	-3.804
x²-y²	-5.548
xy	3.309
xz	0.000
yz	0.000

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

	x	y	z
x	4.353	0.055	0.000
y	0.055	3.327	0.000
z	0.000	0.000	1.791

<r²> (average value of r²) Å²

<r²>	40.278
(<r²>)^1/2	6.346

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-169.860249
Energy at 298.15K	-169.864367
HF Energy	-169.860249
Nuclear repulsion energy	71.012994

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3872	3703	35.65
2	A'	3486	3334	5.28
3	A'	3183	3044	14.83
4	A'	1765	1688	283.18
5	A'	1416	1355	0.94
6	A'	1366	1307	30.85
7	A'	1143	1094	279.17
8	A'	1108	1060	29.37
9	A'	605	578	38.37
10	A"	1082	1035	70.74
11	A"	861	823	60.94
12	A"	532	509	80.84

Unscaled Zero Point Vibrational Energy (zpe) 10208.8 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 9764.7 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 wB97X-D/6-311G**

A	B	C
2.25581	0.38053	0.32560

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.440
O2	-1.095	-0.353
N3	1.218	0.123
H4	-0.301	1.485
H5	-0.816	-1.274
H6	1.347	-0.891

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3519	1.2586	1.0869	1.8988	1.8938
O2	1.3519		2.3611	2.0021	0.9625	2.5004
N3	1.2586	2.3611		2.0397	2.4677	1.0220
H4	1.0869	2.0021	2.0397		2.8068	2.8911
H5	1.8988	0.9625	2.4677	2.8068		2.1970
H6	1.8938	2.5004	1.0220	2.8911	2.1970

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.101	C1	N3	H6	111.865
O2	C1	N3	129.470	O2	C1	H4	109.877
N3	C1	H4	120.653

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.152
2	O	-0.310
3	N	-0.378
4	H	0.140
5	H	0.242
6	H	0.155

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

	x	y	z	Total
	-1.002	-1.897	0.000	2.146
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.962	-1.936	0.000
y	-1.936	-12.820	0.000
z	0.000	0.000	-18.538

Traceless
	x	y	z
x	-7.283	-1.936	0.000
y	-1.936	7.930	0.000
z	0.000	0.000	-0.647

Polar
3z²-r²	-1.294
x²-y²	-10.142
xy	-1.936
xz	0.000
yz	0.000

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

	x	y	z
x	4.149	-0.186	0.000
y	-0.186	3.485	0.000
z	0.000	0.000	1.817

<r²> (average value of r²) Å²

<r²>	40.795
(<r²>)^1/2	6.387