	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/STO-3G

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/STO-3G

	hartrees
Energy at 0K	-167.534514
Energy at 298.15K	-167.538321
HF Energy	-167.534514
Nuclear repulsion energy	68.325540

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3784	3348	10.79
2	A'	3520	3115	10.58
3	A'	3282	2905	4.84
4	A'	1818	1609	69.39
5	A'	1516	1341	28.81
6	A'	1400	1239	40.79
7	A'	1301	1152	58.53
8	A'	1132	1002	113.69
9	A'	566	501	1.33
10	A"	1048	927	3.72
11	A"	795	704	36.68
12	A"	401	355	29.96

Unscaled Zero Point Vibrational Energy (zpe) 10281.0 cm^-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 9098.7 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/STO-3G

A	B	C
2.31332	0.35220	0.30567

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

Geometric Data calculated at B3PW91/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.401
O2	-1.034	-0.552
N3	1.235	-0.045
H4	-0.334	1.466
H5	-1.879	0.022
H6	1.842	0.837

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.4069	1.3132	1.1152	1.9171	1.8930
O2	1.4069		2.3253	2.1361	1.0219	3.1945
N3	1.3132	2.3253		2.1777	3.1150	1.0710
H4	1.1152	2.1361	2.1777		2.1147	2.2647
H5	1.9171	1.0219	3.1150	2.1147		3.8096
H6	1.8930	3.1945	1.0710	2.2647	3.8096

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	103.101	C1	N3	H6	104.664
O2	C1	N3	117.446	O2	C1	H4	115.272
N3	C1	H4	127.282

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.083
2	O	-0.202
3	N	-0.307
4	H	0.068
5	H	0.206
6	H	0.152

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

	x	y	z	Total
	-1.921	2.851	0.000	3.438
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.934	0.960	0.000
y	0.960	-16.116	0.000
z	0.000	0.000	-16.609

Traceless
	x	y	z
x	2.429	0.960	0.000
y	0.960	-0.844	0.000
z	0.000	0.000	-1.585

Polar
3z²-r²	-3.169
x²-y²	2.182
xy	0.960
xz	0.000
yz	0.000

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

	x	y	z
x	3.649	0.206	0.000
y	0.206	1.533	0.000
z	0.000	0.000	0.427

<r²> (average value of r²) Å²

<r²>	42.255
(<r²>)^1/2	6.500

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at B3PW91/STO-3G

	hartrees
Energy at 0K	-167.545593
Energy at 298.15K	-167.549580
HF Energy	-167.545593
Nuclear repulsion energy	68.864235

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3736	3306	11.77
2	A'	3530	3124	6.48
3	A'	3366	2979	0.22
4	A'	1790	1584	106.15
5	A'	1537	1360	15.36
6	A'	1422	1259	19.05
7	A'	1247	1104	16.48
8	A'	1144	1013	89.06
9	A'	526	465	32.46
10	A"	1063	941	1.12
11	A"	811	717	51.43
12	A"	681	602	89.40

Unscaled Zero Point Vibrational Energy (zpe) 10426.4 cm^-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 9227.4 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/STO-3G

A	B	C
2.12138	0.36699	0.31287

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

Geometric Data calculated at B3PW91/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.448
O2	-1.147	-0.346
N3	1.184	-0.120
H4	-0.270	1.525
H5	-0.737	-1.285
H6	1.895	0.678

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3949	1.3134	1.1105	1.8836	1.9093
O2	1.3949		2.3421	2.0659	1.0255	3.2101
N3	1.3134	2.3421		2.1960	2.2469	1.0690
H4	1.1105	2.0659	2.1960		2.8490	2.3257
H5	1.8836	1.0255	2.2469	2.8490		3.2839
H6	1.9093	3.2101	1.0690	2.3257	3.2839

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	101.098	C1	N3	H6	106.084
O2	C1	N3	119.692	O2	C1	H4	110.585
N3	C1	H4	129.723

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.086
2	O	-0.212
3	N	-0.336
4	H	0.086
5	H	0.220
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
	-0.086	0.842	0.000	0.846
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-18.113	2.686	0.000
y	2.686	-13.366	0.000
z	0.000	0.000	-16.603

Traceless
	x	y	z
x	-3.129	2.686	0.000
y	2.686	3.992	0.000
z	0.000	0.000	-0.863

Polar
3z²-r²	-1.726
x²-y²	-4.747
xy	2.686
xz	0.000
yz	0.000

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

	x	y	z
x	2.921	0.305	0.000
y	0.305	2.047	0.000
z	0.000	0.000	0.429

<r²> (average value of r²) Å²

<r²>	41.260
(<r²>)^1/2	6.423

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at B3PW91/STO-3G

	hartrees
Energy at 0K	-167.542049
Energy at 298.15K	-167.545992
HF Energy	-167.542049
Nuclear repulsion energy	68.370472

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3731	3302	21.21
2	A'	3445	3048	30.57
3	A'	3433	3038	4.94
4	A'	1773	1569	81.74
5	A'	1515	1341	11.42
6	A'	1477	1307	8.09
7	A'	1250	1106	68.35
8	A'	1126	996	56.61
9	A'	549	486	30.83
10	A"	1130	1000	45.25
11	A"	797	706	6.42
12	A"	568	503	68.33

Unscaled Zero Point Vibrational Energy (zpe) 10396.5 cm^-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 9200.9 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 B3PW91/STO-3G

A	B	C
2.12163	0.35246	0.30225

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

Geometric Data calculated at B3PW91/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.452
O2	-1.145	-0.360
N3	1.273	0.129
H4	-0.294	1.519
H5	-0.759	-1.310
H6	1.305	-0.948

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.4042	1.3134	1.1068	1.9191	1.9145
O2	1.4042		2.4674	2.0633	1.0260	2.5205
N3	1.3134	2.4674		2.0947	2.4901	1.0775
H4	1.1068	2.0633	2.0947		2.8677	2.9403
H5	1.9191	1.0260	2.4901	2.8677		2.0959
H6	1.9145	2.5205	1.0775	2.9403	2.0959

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	103.208	C1	N3	H6	105.972
O2	C1	N3	130.411	O2	C1	H4	109.951
N3	C1	H4	119.638

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.080
2	O	-0.205
3	N	-0.306
4	H	0.100
5	H	0.200
6	H	0.131

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

	x	y	z	Total
	-1.082	-1.734	0.000	2.044
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.259	-1.590	0.000
y	-1.590	-12.741	0.000
z	0.000	0.000	-16.633

Traceless
	x	y	z
x	-6.572	-1.590	0.000
y	-1.590	6.205	0.000
z	0.000	0.000	0.367

Polar
3z²-r²	0.734
x²-y²	-8.518
xy	-1.590
xz	0.000
yz	0.000

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

	x	y	z
x	2.551	-0.153	0.000
y	-0.153	2.326	0.000
z	0.000	0.000	0.470

<r²> (average value of r²) Å²

<r²>	42.053
(<r²>)^1/2	6.485