CCCBDB calculation results Page

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

Conformer 1 (CS NH up)

Jump to S1C2

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-133.209632
Energy at 298.15K	-133.215128
HF Energy	-133.209632
Nuclear repulsion energy	70.493565

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 B3LYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3268	3153	17.90
2	A'	3155	3044	9.64
3	A'	3044	2937	9.65
4	A'	2993	2888	66.24
5	A'	1706	1646	31.76
6	A'	1534	1480	10.76
7	A'	1448	1398	13.99
8	A'	1426	1376	31.96
9	A'	1297	1251	62.36
10	A'	1078	1040	27.46
11	A'	916	884	13.77
12	A'	490	472	16.34
13	A"	3091	2982	15.21
14	A"	1549	1495	11.88
15	A"	1145	1105	5.83
16	A"	1113	1074	8.26
17	A"	703	678	73.25
18	A"	199	192	0.58

Unscaled Zero Point Vibrational Energy (zpe) 15076.8 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 14547.6 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 B3LYP/3-21G

A	B	C
1.75913	0.32370	0.28817

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.043	-0.631	0.000
C2	0.000	0.459	0.000
N3	1.247	0.176	0.000
H4	-0.541	-1.601	0.000
H5	-1.686	-0.548	0.886
H6	-1.686	-0.548	-0.886
H7	-0.410	1.478	0.000
H8	1.847	1.023	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5082	2.4278	1.0919	1.0976	1.0976	2.2023	3.3297
C2	1.5082		1.2790	2.1297	2.1537	2.1537	1.0992	1.9314
N3	2.4278	1.2790		2.5210	3.1479	3.1479	2.1083	1.0383
H4	1.0919	2.1297	2.5210		1.7898	1.7898	3.0824	3.5484
H5	1.0976	2.1537	3.1479	1.7898		1.7710	2.5527	3.9664
H6	1.0976	2.1537	3.1479	1.7898	1.7710		2.5527	3.9664
H7	2.2023	1.0992	2.1083	3.0824	2.5527	2.5527		2.3028
H8	3.3297	1.9314	1.0383	3.5484	3.9664	3.9664	2.3028

picture of ethanimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	120.947	C1	C2	H7	114.353
C2	C1	H4	108.938	C2	C1	H5	110.498
C2	C1	H6	110.498	C2	N3	H8	112.504
N3	C2	H7	124.700	H4	C1	H5	109.661
H4	C1	H6	109.661	H5	C1	H6	107.571

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.606
2	C	0.070
3	N	-0.511
4	H	0.223
5	H	0.204
6	H	0.204
7	H	0.165
8	H	0.249

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

	x	y	z	Total
	-1.165	1.496	0.000	1.896
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.134	2.697	0.000
y	2.697	-17.729	0.000
z	0.000	0.000	-19.615

Traceless
	x	y	z
x	-0.462	2.697	0.000
y	2.697	1.645	0.000
z	0.000	0.000	-1.183

Polar
3z²-r²	-2.366
x²-y²	-1.405
xy	2.697
xz	0.000
yz	0.000

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

	x	y	z
x	5.347	0.370	0.000
y	0.370	3.748	0.000
z	0.000	0.000	2.380

<r²> (average value of r²) Å²

<r²>	50.558
(<r²>)^1/2	7.110

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-133.209727
Energy at 298.15K	-133.215169
HF Energy	-133.209727
Nuclear repulsion energy	70.318015

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 B3LYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3224	3110	28.77
2	A'	3122	3012	29.64
3	A'	3086	2978	19.33
4	A'	3039	2932	7.70
5	A'	1692	1633	23.89
6	A'	1539	1485	26.04
7	A'	1449	1398	9.69
8	A'	1445	1394	27.28
9	A'	1299	1254	102.12
10	A'	1081	1043	24.73
11	A'	892	861	3.25
12	A'	488	471	6.79
13	A"	3092	2983	11.01
14	A"	1541	1487	10.75
15	A"	1167	1126	52.44
16	A"	1110	1071	10.99
17	A"	708	683	6.43
18	A"	165	159	1.72

Unscaled Zero Point Vibrational Energy (zpe) 15069.5 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 14540.5 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 B3LYP/3-21G

A	B	C
1.68650	0.32030	0.28345

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.032	-0.628	0.000
C2	0.000	0.480	0.000
N3	1.275	0.388	0.000
H4	-0.555	-1.614	0.000
H5	-1.677	-0.546	0.884
H6	-1.677	-0.546	-0.884
H7	-0.420	1.489	0.000
H8	1.597	-0.604	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5146	2.5212	1.0953	1.0977	1.0977	2.2040	2.6297
C2	1.5146		1.2785	2.1665	2.1561	2.1561	1.0927	1.9302
N3	2.5212	1.2785		2.7123	3.2205	3.2205	2.0212	1.0424
H4	1.0953	2.1665	2.7123		1.7839	1.7839	3.1060	2.3777
H5	1.0977	2.1561	3.2205	1.7839		1.7685	2.5505	3.3925
H6	1.0977	2.1561	3.2205	1.7839	1.7685		2.5505	3.3925
H7	2.2040	1.0927	2.0212	3.1060	2.5505	2.5505		2.9063
H8	2.6297	1.9302	1.0424	2.3777	3.3925	3.3925	2.9063

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.822	C1	C2	H7	114.447
C2	C1	H4	111.203	C2	C1	H5	110.233
C2	C1	H6	110.233	C2	N3	H8	112.144
N3	C2	H7	116.731	H4	C1	H5	108.871
H4	C1	H6	108.871	H5	C1	H6	107.333

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.628
2	C	0.072
3	N	-0.509
4	H	0.195
5	H	0.215
6	H	0.215
7	H	0.199
8	H	0.241

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

	x	y	z	Total
	-1.819	-1.545	0.000	2.387
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.813	-3.309	0.000
y	-3.309	-19.040	0.000
z	0.000	0.000	-19.588

Traceless
	x	y	z
x	-1.499	-3.309	0.000
y	-3.309	1.161	0.000
z	0.000	0.000	0.339

Polar
3z²-r²	0.677
x²-y²	-1.774
xy	-3.309
xz	0.000
yz	0.000

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

	x	y	z
x	5.141	-0.221	0.000
y	-0.221	3.794	0.000
z	0.000	0.000	2.372

<r²> (average value of r²) Å²

<r²>	50.964
(<r²>)^1/2	7.139

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: B3LYP/3-21G

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: B3LYP/3-21G

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)