	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: B3LYPultrafine/aug-cc-pVTZ

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 B3LYPultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-169.942502
Energy at 298.15K	-169.946512
HF Energy	-169.942502
Nuclear repulsion energy	70.877347

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 B3LYPultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3824	3700	78.67
2	A'	3527	3412	13.58
3	A'	3031	2932	52.55
4	A'	1747	1690	223.19
5	A'	1413	1367	13.73
6	A'	1320	1277	171.48
7	A'	1185	1146	39.89
8	A'	1048	1014	221.05
9	A'	618	598	1.40
10	A"	1035	1001	2.11
11	A"	825	798	65.97
12	A"	416	403	64.11

Unscaled Zero Point Vibrational Energy (zpe) 9994.1 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 9669.3 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 B3LYPultrafine/aug-cc-pVTZ

A	B	C
2.65962	0.37019	0.32496

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.375
O2	-1.001	-0.537
N3	1.196	-0.008
H4	-0.342	1.414
H5	-1.853	-0.090
H6	1.831	0.783

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3546	1.2562	1.0941	1.9106	1.8757
O2	1.3546		2.2601	2.0602	0.9622	3.1247
N3	1.2562	2.2601		2.0952	3.0504	1.0145
H4	1.0941	2.0602	2.0952		2.1326	2.2625
H5	1.9106	0.9622	3.0504	2.1326		3.7860
H6	1.8757	3.1247	1.0145	2.2625	3.7860

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.957	C1	N3	H6	110.944
O2	C1	N3	119.872	O2	C1	H4	114.143
N3	C1	H4	125.985

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.004
2	O	-0.276
3	N	-0.433
4	H	0.423
5	H	0.163
6	H	0.119

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

	x	y	z	Total
	-2.057	3.089	0.000	3.712
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.455	1.222	0.000
y	1.222	-18.323	0.000
z	0.000	0.000	-19.194

Traceless
	x	y	z
x	4.303	1.222	0.000
y	1.222	-1.499	0.000
z	0.000	0.000	-2.804

Polar
3z²-r²	-5.609
x²-y²	3.868
xy	1.222
xz	0.000
yz	0.000

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

	x	y	z
x	5.730	-0.005	0.000
y	-0.005	3.964	0.000
z	0.000	0.000	3.033

<r²> (average value of r²) Å²

<r²>	41.534
(<r²>)^1/2	6.445

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at B3LYPultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-169.950626
Energy at 298.15K	-169.954777
HF Energy	-169.950626
Nuclear repulsion energy	71.208436

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 B3LYPultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3720	3599	51.16
2	A'	3526	3411	11.05
3	A'	3105	3004	26.48
4	A'	1717	1661	292.19
5	A'	1394	1348	21.45
6	A'	1365	1320	3.36
7	A'	1186	1148	98.32
8	A'	1062	1027	189.28
9	A'	590	570	46.13
10	A"	1049	1015	0.66
11	A"	826	800	33.08
12	A"	622	602	164.12

Unscaled Zero Point Vibrational Energy (zpe) 10080.1 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 9752.5 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 B3LYPultrafine/aug-cc-pVTZ

A	B	C
2.39214	0.38343	0.33046

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.416
O2	-1.111	-0.343
N3	1.157	-0.084
H4	-0.263	1.473
H5	-0.826	-1.270
H6	1.877	0.630

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3452	1.2604	1.0891	1.8775	1.8888
O2	1.3452		2.2820	2.0042	0.9695	3.1418
N3	1.2604	2.2820		2.1073	2.3102	1.0145
H4	1.0891	2.0042	2.1073		2.8001	2.2993
H5	1.8775	0.9695	2.3102	2.8001		3.3039
H6	1.8888	3.1418	1.0145	2.2993	3.3039

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	107.293	C1	N3	H6	111.807
O2	C1	N3	122.248	O2	C1	H4	110.393
N3	C1	H4	127.359

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.039
2	O	-0.295
3	N	-0.447
4	H	0.483
5	H	0.190
6	H	0.107

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

	x	y	z	Total
	-0.029	1.007	0.000	1.008
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.953	3.237	0.000
y	3.237	-14.552	0.000
z	0.000	0.000	-19.186

Traceless
	x	y	z
x	-3.084	3.237	0.000
y	3.237	5.018	0.000
z	0.000	0.000	-1.934

Polar
3z²-r²	-3.868
x²-y²	-5.401
xy	3.237
xz	0.000
yz	0.000

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

	x	y	z
x	5.301	0.065	0.000
y	0.065	4.224	0.000
z	0.000	0.000	3.019

<r²> (average value of r²) Å²

<r²>	40.894
(<r²>)^1/2	6.395

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at B3LYPultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-169.945002
Energy at 298.15K	-169.949087
HF Energy	-169.945002
Nuclear repulsion energy	70.803340

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 B3LYPultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3758	3636	38.06
2	A'	3443	3331	8.91
3	A'	3155	3053	9.49
4	A'	1717	1661	287.25
5	A'	1407	1362	1.29
6	A'	1338	1294	35.26
7	A'	1119	1083	258.71
8	A'	1071	1036	57.92
9	A'	589	570	29.21
10	A"	1067	1032	61.57
11	A"	850	822	51.55
12	A"	516	499	69.12

Unscaled Zero Point Vibrational Energy (zpe) 10014.4 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 9688.9 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 B3LYPultrafine/aug-cc-pVTZ

A	B	C
2.24992	0.37761	0.32334

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.440
O2	-1.098	-0.358
N3	1.220	0.130
H4	-0.307	1.482
H5	-0.832	-1.287
H6	1.385	-0.877

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3579	1.2591	1.0857	1.9174	1.9118
O2	1.3579		2.3694	2.0027	0.9665	2.5375
N3	1.2591	2.3694		2.0398	2.4940	1.0205
H4	1.0857	2.0027	2.0398		2.8181	2.9033
H5	1.9174	0.9665	2.4940	2.8181		2.2551
H6	1.9118	2.5375	1.0205	2.9033	2.2551

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	110.018	C1	N3	H6	113.589
O2	C1	N3	129.714	O2	C1	H4	109.575
N3	C1	H4	120.711

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.053
2	O	-0.291
3	N	-0.420
4	H	0.499
5	H	0.148
6	H	0.117

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

	x	y	z	Total
	-0.979	-1.739	0.000	1.996
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.265	-2.037	0.000
y	-2.037	-13.464	0.000
z	0.000	0.000	-19.135

Traceless
	x	y	z
x	-6.966	-2.037	0.000
y	-2.037	7.737	0.000
z	0.000	0.000	-0.770

Polar
3z²-r²	-1.541
x²-y²	-9.802
xy	-2.037
xz	0.000
yz	0.000

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

	x	y	z
x	5.203	0.010	0.000
y	0.010	4.283	0.000
z	0.000	0.000	3.004

<r²> (average value of r²) Å²

<r²>	41.340
(<r²>)^1/2	6.430