CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS NH up	¹A^'
1	2	no	CS NH down	¹A^'

Conformer 1 (CS NH up)

Jump to S1C2

Energy calculated at mPW1PW91/cc-pVDZ

	hartrees
Energy at 0K	-133.924896
Energy at 298.15K	-133.930376
HF Energy	-133.924896
Nuclear repulsion energy	70.853109

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 mPW1PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3463	3319	1.18
2	A'	3182	3050	7.88
3	A'	3058	2930	10.51
4	A'	3021	2895	68.35
5	A'	1769	1695	71.44
6	A'	1444	1384	15.87
7	A'	1436	1376	23.36
8	A'	1368	1311	10.36
9	A'	1271	1218	31.43
10	A'	1060	1015	28.82
11	A'	938	899	6.04
12	A'	486	465	16.20
13	A"	3131	3000	10.76
14	A"	1453	1393	9.34
15	A"	1130	1083	7.84
16	A"	1070	1025	9.43
17	A"	683	654	50.07
18	A"	204	195	0.59

Unscaled Zero Point Vibrational Energy (zpe) 15081.8 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 14452.9 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 mPW1PW91/cc-pVDZ

A	B	C
1.77384	0.32765	0.29164

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

Geometric Data calculated at mPW1PW91/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.029	-0.633	0.000
C2	0.000	0.449	0.000
N3	1.242	0.183	0.000
H4	-0.542	-1.616	0.000
H5	-1.681	-0.546	0.884
H6	-1.681	-0.546	-0.884
H7	-0.400	1.482	0.000
H8	1.784	1.054	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4936	2.4137	1.0970	1.1014	1.1014	2.2068	3.2810
C2	1.4936		1.2705	2.1349	2.1439	2.1439	1.1077	1.8842
N3	2.4137	1.2705		2.5334	3.1394	3.1394	2.0941	1.0266
H4	1.0970	2.1349	2.5334		1.7953	1.7953	3.1011	3.5415
H5	1.1014	2.1439	3.1394	1.7953		1.7677	2.5561	3.9178
H6	1.1014	2.1439	3.1394	1.7953	1.7677		2.5561	3.9178
H7	2.2068	1.1077	2.0941	3.1011	2.5561	2.5561		2.2257
H8	3.2810	1.8842	1.0266	3.5415	3.9178	3.9178	2.2257

picture of ethanimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	121.464	C1	C2	H7	115.265
C2	C1	H4	110.048	C2	C1	H5	110.497
C2	C1	H6	110.497	C2	N3	H8	109.769
N3	C2	H7	123.271	H4	C1	H5	109.501
H4	C1	H6	109.501	H5	C1	H6	106.735

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.059
2	C	-0.054
3	N	-0.175
4	H	0.058
5	H	0.060
6	H	0.060
7	H	0.014
8	H	0.095

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

	x	y	z	Total
	-1.340	1.312	0.000	1.875
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.308	2.333	0.000
y	2.333	-17.615	0.000
z	0.000	0.000	-19.452

Traceless
	x	y	z
x	-0.774	2.333	0.000
y	2.333	1.765	0.000
z	0.000	0.000	-0.991

Polar
3z²-r²	-1.981
x²-y²	-1.693
xy	2.333
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	0.376	0.000
y	0.376	4.304	0.000
z	0.000	0.000	2.926

<r²> (average value of r²) Å²

<r²>	50.111
(<r²>)^1/2	7.079

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at mPW1PW91/cc-pVDZ

	hartrees
Energy at 0K	-133.924241
Energy at 298.15K	-133.929687
HF Energy	-133.924241
Nuclear repulsion energy	70.801898

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 mPW1PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3416	3274	5.70
2	A'	3158	3026	18.80
3	A'	3087	2958	30.15
4	A'	3052	2924	9.66
5	A'	1772	1698	71.98
6	A'	1452	1392	27.25
7	A'	1426	1367	24.36
8	A'	1375	1317	6.15
9	A'	1280	1227	52.52
10	A'	1070	1025	17.64
11	A'	921	883	5.11
12	A'	485	464	6.61
13	A"	3131	3001	7.76
14	A"	1447	1387	9.91
15	A"	1151	1103	43.39
16	A"	1066	1022	8.32
17	A"	691	662	6.19
18	A"	179	171	0.91

Unscaled Zero Point Vibrational Energy (zpe) 15078.9 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 14450.2 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 mPW1PW91/cc-pVDZ

A	B	C
1.68780	0.32749	0.28905

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

Geometric Data calculated at mPW1PW91/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.016	-0.622	0.000
C2	0.000	0.478	0.000
N3	1.266	0.381	0.000
H4	-0.542	-1.613	0.000
H5	-1.670	-0.541	0.883
H6	-1.670	-0.541	-0.883
H7	-0.412	1.502	0.000
H8	1.532	-0.614	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4978	2.4928	1.0992	1.1015	1.1015	2.2080	2.5487
C2	1.4978		1.2695	2.1605	2.1463	2.1463	1.1036	1.8817
N3	2.4928	1.2695		2.6914	3.2011	3.2011	2.0181	1.0300
H4	1.0992	2.1605	2.6914		1.7897	1.7897	3.1178	2.3020
H5	1.1015	2.1463	3.2011	1.7897		1.7660	2.5560	3.3224
H6	1.1015	2.1463	3.2011	1.7897	1.7660		2.5560	3.3224
H7	2.2080	1.1036	2.0181	3.1178	2.5560	2.5560		2.8737
H8	2.5487	1.8817	1.0300	2.3020	3.3224	3.3224	2.8737

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.339	C1	C2	H7	115.321
C2	C1	H4	111.671	C2	C1	H5	110.393
C2	C1	H6	110.393	C2	N3	H8	109.388
N3	C2	H7	116.340	H4	C1	H5	108.825
H4	C1	H6	108.825	H5	C1	H6	106.582

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.075
2	C	-0.053
3	N	-0.175
4	H	0.045
5	H	0.067
6	H	0.067
7	H	0.040
8	H	0.084

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

	x	y	z	Total
	-1.905	-1.385	0.000	2.355
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.749	-2.996	0.000
y	-2.996	-18.759	0.000
z	0.000	0.000	-19.415

Traceless
	x	y	z
x	-1.662	-2.996	0.000
y	-2.996	1.324	0.000
z	0.000	0.000	0.339

Polar
3z²-r²	0.677
x²-y²	-1.990
xy	-2.996
xz	0.000
yz	0.000

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

	x	y	z
x	5.566	-0.072	0.000
y	-0.072	4.290	0.000
z	0.000	0.000	2.915

<r²> (average value of r²) Å²

<r²>	50.157
(<r²>)^1/2	7.082

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

	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 CH3CHNH (ethanimine)

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)