	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: M06-2X/aug-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 M06-2X/aug-cc-pVDZ

	hartrees
Energy at 0K	-169.827344
Energy at 298.15K	-169.831388
HF Energy	-169.827344
Nuclear repulsion energy	70.804944

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 M06-2X/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3900	3900	101.46
2	A'	3556	3556	18.27
3	A'	3102	3102	42.02
4	A'	1792	1792	232.09
5	A'	1421	1421	24.85
6	A'	1343	1343	180.83
7	A'	1208	1208	28.65
8	A'	1075	1075	193.06
9	A'	620	620	1.31
10	A"	1047	1047	1.92
11	A"	840	840	67.25
12	A"	435	435	67.32

Unscaled Zero Point Vibrational Energy (zpe) 10169.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10169.9 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 M06-2X/aug-cc-pVDZ

A	B	C
2.62902	0.37065	0.32485

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

Geometric Data calculated at M06-2X/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.376
O2	-1.003	-0.532
N3	1.198	-0.018
H4	-0.332	1.425
H5	-1.853	-0.081
H6	1.824	0.786

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3527	1.2608	1.1002	1.9083	1.8693
O2	1.3527		2.2596	2.0685	0.9623	3.1187
N3	1.2608	2.2596		2.1028	3.0511	1.0190
H4	1.1002	2.0685	2.1028		2.1400	2.2487
H5	1.9083	0.9623	3.0511	2.1400		3.7775
H6	1.8693	3.1187	1.0190	2.2487	3.7775

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.890	C1	N3	H6	109.708
O2	C1	N3	119.632	O2	C1	H4	114.586
N3	C1	H4	125.781

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.918
2	O	-0.428
3	N	-0.288
4	H	-0.397
5	H	0.175
6	H	0.021

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

	x	y	z	Total
	-2.066	3.199	0.000	3.808
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.330	1.174	0.000
y	1.174	-18.132	0.000
z	0.000	0.000	-19.203

Traceless
	x	y	z
x	4.338	1.174	0.000
y	1.174	-1.366	0.000
z	0.000	0.000	-2.972

Polar
3z²-r²	-5.943
x²-y²	3.802
xy	1.174
xz	0.000
yz	0.000

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

	x	y	z
x	5.459	-0.005	-0.000
y	-0.005	3.741	0.000
z	-0.000	0.000	2.869

<r²> (average value of r²) Å²

<r²>	41.479
(<r²>)^1/2	6.440

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at M06-2X/aug-cc-pVDZ

	hartrees
Energy at 0K	-169.836017
Energy at 298.15K	-169.840192
HF Energy	-169.836017
Nuclear repulsion energy	71.144035

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 M06-2X/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3800	3800	69.02
2	A'	3536	3536	18.23
3	A'	3179	3179	21.00
4	A'	1764	1764	307.28
5	A'	1403	1403	24.19
6	A'	1382	1382	0.13
7	A'	1212	1212	112.78
8	A'	1094	1094	167.88
9	A'	601	601	46.18
10	A"	1069	1069	0.58
11	A"	842	842	35.86
12	A"	622	622	168.87

Unscaled Zero Point Vibrational Energy (zpe) 10252.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10252.2 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 M06-2X/aug-cc-pVDZ

A	B	C
2.36264	0.38428	0.33052

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

Geometric Data calculated at M06-2X/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.418
O2	-1.112	-0.338
N3	1.156	-0.094
H4	-0.253	1.484
H5	-0.821	-1.263
H6	1.871	0.632

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3440	1.2648	1.0955	1.8705	1.8828
O2	1.3440		2.2810	2.0139	0.9696	3.1358
N3	1.2648	2.2810		2.1157	2.2970	1.0185
H4	1.0955	2.0139	2.1157		2.8048	2.2879
H5	1.8705	0.9696	2.2970	2.8048		3.2917
H6	1.8828	3.1358	1.0185	2.2879	3.2917

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.780	C1	N3	H6	110.635
O2	C1	N3	121.904	O2	C1	H4	110.872
N3	C1	H4	127.224

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.768
2	O	-0.331
3	N	-0.251
4	H	-0.292
5	H	0.106
6	H	0.000

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

	x	y	z	Total
	0.005	1.071	0.000	1.071
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.888	3.236	0.000
y	3.236	-14.345	0.000
z	0.000	0.000	-19.203

Traceless
	x	y	z
x	-3.113	3.236	0.000
y	3.236	5.200	0.000
z	0.000	0.000	-2.087

Polar
3z²-r²	-4.174
x²-y²	-5.542
xy	3.236
xz	0.000
yz	0.000

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

	x	y	z
x	5.070	0.025	0.000
y	0.025	3.997	-0.000
z	0.000	-0.000	2.870

<r²> (average value of r²) Å²

<r²>	40.826
(<r²>)^1/2	6.390

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at M06-2X/aug-cc-pVDZ

	hartrees
Energy at 0K	-169.830192
Energy at 298.15K	-169.834303
HF Energy	-169.830192
Nuclear repulsion energy	70.799889

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 M06-2X/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3841	3841	51.19
2	A'	3464	3464	9.73
3	A'	3227	3227	9.18
4	A'	1775	1775	302.24
5	A'	1400	1400	2.68
6	A'	1362	1362	25.42
7	A'	1145	1145	278.67
8	A'	1096	1096	22.67
9	A'	601	601	32.69
10	A"	1089	1089	60.87
11	A"	861	861	57.56
12	A"	521	521	72.22

Unscaled Zero Point Vibrational Energy (zpe) 10190.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10190.3 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 M06-2X/aug-cc-pVDZ

A	B	C
2.22068	0.37971	0.32426

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

Geometric Data calculated at M06-2X/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.443
O2	-1.097	-0.352
N3	1.221	0.119
H4	-0.298	1.494
H5	-0.826	-1.279
H6	1.354	-0.897

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3549	1.2633	1.0922	1.9106	1.9050
O2	1.3549		2.3655	2.0110	0.9667	2.5109
N3	1.2633	2.3655		2.0492	2.4791	1.0246
H4	1.0922	2.0110	2.0492		2.8232	2.9062
H5	1.9106	0.9667	2.4791	2.8232		2.2131
H6	1.9050	2.5109	1.0246	2.9062	2.2131

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.632	C1	N3	H6	112.322
O2	C1	N3	129.201	O2	C1	H4	110.070
N3	C1	H4	120.729

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.718
2	O	-0.302
3	N	-0.135
4	H	-0.309
5	H	0.105
6	H	-0.078

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

	x	y	z	Total
	-1.000	-1.708	0.000	1.979
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.291	-2.008	0.000
y	-2.008	-13.180	0.000
z	0.000	0.000	-19.168

Traceless
	x	y	z
x	-7.117	-2.008	0.000
y	-2.008	8.050	0.000
z	0.000	0.000	-0.933

Polar
3z²-r²	-1.866
x²-y²	-10.111
xy	-2.008
xz	0.000
yz	0.000

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

	x	y	z
x	4.949	-0.050	0.000
y	-0.050	4.075	0.000
z	0.000	0.000	2.868

<r²> (average value of r²) Å²

<r²>	41.195
(<r²>)^1/2	6.418