	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: B3PW91/6-31G(2df,p)

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 B3PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-169.812361
Energy at 298.15K	-169.816373
HF Energy	-169.812361
Nuclear repulsion energy	70.959204

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 B3PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3876	3727	70.27
2	A'	3553	3416	6.11
3	A'	3028	2911	63.29
4	A'	1787	1718	189.92
5	A'	1424	1369	16.01
6	A'	1338	1287	165.84
7	A'	1201	1155	35.39
8	A'	1070	1029	203.60
9	A'	619	595	1.47
10	A"	1044	1004	4.96
11	A"	834	802	57.68
12	A"	415	399	61.62

Unscaled Zero Point Vibrational Energy (zpe) 10095.1 cm^-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 9705.4 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 B3PW91/6-31G(2df,p)

A	B	C
2.64853	0.37188	0.32609

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

Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.372
O2	-1.002	-0.529
N3	1.197	-0.020
H4	-0.340	1.418
H5	-1.843	-0.064
H6	1.823	0.780

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3477	1.2595	1.0999	1.8936	1.8684
O2	1.3477		2.2571	2.0565	0.9605	3.1141
N3	1.2595	2.2571		2.1050	3.0399	1.0165
H4	1.0999	2.0565	2.1050		2.1106	2.2554
H5	1.8936	0.9605	3.0399	2.1106		3.7620
H6	1.8684	3.1141	1.0165	2.2554	3.7620

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.098	C1	N3	H6	109.891
O2	C1	N3	119.889	O2	C1	H4	113.947
N3	C1	H4	126.164

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.116
2	O	-0.358
3	N	-0.440
4	H	0.109
5	H	0.322
6	H	0.251

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

	x	y	z	Total
	-2.081	2.953	0.000	3.612
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.656	1.137	0.000
y	1.137	-17.412	0.000
z	0.000	0.000	-18.331

Traceless
	x	y	z
x	4.216	1.137	0.000
y	1.137	-1.418	0.000
z	0.000	0.000	-2.798

Polar
3z²-r²	-5.595
x²-y²	3.756
xy	1.137
xz	0.000
yz	0.000

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

	x	y	z
x	4.864	0.059	0.000
y	0.059	3.016	0.000
z	0.000	0.000	1.890

<r²> (average value of r²) Å²

<r²>	40.878
(<r²>)^1/2	6.394

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at B3PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-169.821260
Energy at 298.15K	-169.825421
HF Energy	-169.821260
Nuclear repulsion energy	71.293766

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 B3PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3765	3619	44.14
2	A'	3552	3415	5.51
3	A'	3108	2988	35.78
4	A'	1756	1688	247.11
5	A'	1400	1346	30.31
6	A'	1385	1332	0.86
7	A'	1194	1148	108.59
8	A'	1082	1040	155.95
9	A'	587	565	48.58
10	A"	1057	1016	0.03
11	A"	836	804	24.53
12	A"	641	616	167.94

Unscaled Zero Point Vibrational Energy (zpe) 10182.1 cm^-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 9789.0 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 B3PW91/6-31G(2df,p)

A	B	C
2.38669	0.38517	0.33165

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

Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.415
O2	-1.111	-0.334
N3	1.156	-0.095
H4	-0.265	1.477
H5	-0.812	-1.255
H6	1.870	0.628

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3394	1.2633	1.0944	1.8573	1.8824
O2	1.3394		2.2791	1.9985	0.9684	3.1323
N3	1.2633	2.2791		2.1185	2.2851	1.0164
H4	1.0944	1.9985	2.1185		2.7864	2.2975
H5	1.8573	0.9684	2.2851	2.7864		3.2780
H6	1.8824	3.1323	1.0164	2.2975	3.2780

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.060	C1	N3	H6	110.862
O2	C1	N3	122.222	O2	C1	H4	109.987
N3	C1	H4	127.791

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.147
2	O	-0.363
3	N	-0.496
4	H	0.137
5	H	0.322
6	H	0.254

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

	x	y	z	Total
	-0.077	0.873	0.000	0.876
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-18.906	3.088	0.000
y	3.088	-13.850	0.000
z	0.000	0.000	-18.315

Traceless
	x	y	z
x	-2.823	3.088	0.000
y	3.088	4.760	0.000
z	0.000	0.000	-1.937

Polar
3z²-r²	-3.873
x²-y²	-5.056
xy	3.088
xz	0.000
yz	0.000

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

	x	y	z
x	4.390	0.138	0.000
y	0.138	3.390	0.000
z	0.000	0.000	1.887

<r²> (average value of r²) Å²

<r²>	40.220
(<r²>)^1/2	6.342

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at B3PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-169.816116
Energy at 298.15K	-169.820220
HF Energy	-169.816116
Nuclear repulsion energy	70.903503

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 B3PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3803	3656	28.32
2	A'	3467	3333	4.03
3	A'	3169	3047	14.37
4	A'	1754	1686	249.78
5	A'	1410	1355	1.05
6	A'	1360	1308	25.19
7	A'	1124	1081	260.45
8	A'	1095	1052	30.45
9	A'	590	567	33.40
10	A"	1081	1039	54.36
11	A"	855	822	52.41
12	A"	541	520	70.84

Unscaled Zero Point Vibrational Energy (zpe) 10123.5 cm^-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 9732.7 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 B3PW91/6-31G(2df,p)

A	B	C
2.26656	0.37840	0.32426

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

Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.436
O2	-1.100	-0.348
N3	1.223	0.122
H4	-0.301	1.483
H5	-0.824	-1.273
H6	1.363	-0.891

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3502	1.2624	1.0902	1.8968	1.9019
O2	1.3502		2.3695	1.9979	0.9652	2.5216
N3	1.2624	2.3695		2.0435	2.4767	1.0226
H4	1.0902	1.9979	2.0435		2.8055	2.8994
H5	1.8968	0.9652	2.4767	2.8055		2.2197
H6	1.9019	2.5216	1.0226	2.8994	2.2197

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.871	C1	N3	H6	112.258
O2	C1	N3	130.137	O2	C1	H4	109.446
N3	C1	H4	120.417

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.161
2	O	-0.372
3	N	-0.484
4	H	0.160
5	H	0.307
6	H	0.227

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

	x	y	z	Total
	-1.049	-1.789	0.000	2.074
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.180	-1.771	0.000
y	-1.771	-12.841	0.000
z	0.000	0.000	-18.298

Traceless
	x	y	z
x	-6.611	-1.771	0.000
y	-1.771	7.398	0.000
z	0.000	0.000	-0.787

Polar
3z²-r²	-1.574
x²-y²	-9.340
xy	-1.771
xz	0.000
yz	0.000

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

	x	y	z
x	4.145	-0.164	0.000
y	-0.164	3.609	0.000
z	0.000	0.000	1.910

<r²> (average value of r²) Å²

<r²>	40.693
(<r²>)^1/2	6.379