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 PBEPBE/6-31G*

	hartrees
Energy at 0K	-133.770841
Energy at 298.15K	-133.776255
HF Energy	-133.770841
Nuclear repulsion energy	70.380960

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 PBEPBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3322	3274	10.54
2	A'	3096	3051	10.19
3	A'	2979	2936	9.42
4	A'	2921	2879	79.09
5	A'	1693	1669	62.30
6	A'	1450	1430	13.09
7	A'	1409	1389	18.44
8	A'	1359	1339	12.75
9	A'	1255	1237	36.24
10	A'	1037	1023	25.92
11	A'	915	901	7.32
12	A'	475	468	15.71
13	A"	3037	2994	13.23
14	A"	1458	1437	9.45
15	A"	1090	1074	9.14
16	A"	1051	1036	8.67
17	A"	662	652	55.04
18	A"	200	197	0.54

Unscaled Zero Point Vibrational Energy (zpe) 14703.7 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 14493.5 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 PBEPBE/6-31G*

A	B	C
1.74826	0.32356	0.28780

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

Geometric Data calculated at PBEPBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.039	-0.631	0.000
C2	0.000	0.453	0.000
N3	1.253	0.176	0.000
H4	-0.554	-1.619	0.000
H5	-1.693	-0.543	0.887
H6	-1.693	-0.543	-0.887
H7	-0.402	1.490	0.000
H8	1.803	1.052	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5016	2.4294	1.1007	1.1057	1.1057	2.2147	3.3030
C2	1.5016		1.2833	2.1453	2.1553	2.1553	1.1122	1.9001
N3	2.4294	1.2833		2.5467	3.1595	3.1595	2.1136	1.0349
H4	1.1007	2.1453	2.5467		1.8012	1.8012	3.1132	3.5626
H5	1.1057	2.1553	3.1595	1.8012		1.7733	2.5661	3.9441
H6	1.1057	2.1553	3.1595	1.8012	1.7733		2.5661	3.9441
H7	2.2147	1.1122	2.1136	3.1132	2.5661	2.5661		2.2487
H8	3.3030	1.9001	1.0349	3.5626	3.9441	3.9441	2.2487

picture of ethanimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	121.270	C1	C2	H7	115.031
C2	C1	H4	110.097	C2	C1	H5	110.590
C2	C1	H6	110.590	C2	N3	H8	109.642
N3	C2	H7	123.698	H4	C1	H5	109.438
H4	C1	H6	109.438	H5	C1	H6	106.619

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.523
2	C	0.066
3	N	-0.493
4	H	0.190
5	H	0.176
6	H	0.176
7	H	0.124
8	H	0.285

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

	x	y	z	Total
	-1.369	1.336	0.000	1.913
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.321	2.521	0.000
y	2.521	-17.610	0.000
z	0.000	0.000	-19.530

Traceless
	x	y	z
x	-0.751	2.521	0.000
y	2.521	1.815	0.000
z	0.000	0.000	-1.064

Polar
3z²-r²	-2.128
x²-y²	-1.710
xy	2.521
xz	0.000
yz	0.000

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

	x	y	z
x	5.780	0.386	0.000
y	0.386	4.252	0.000
z	0.000	0.000	2.757

<r²> (average value of r²) Å²

<r²>	50.620
(<r²>)^1/2	7.115

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at PBEPBE/6-31G*

	hartrees
Energy at 0K	-133.770541
Energy at 298.15K	-133.775924
HF Energy	-133.770541
Nuclear repulsion energy	70.267128

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 PBEPBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3271	3225	19.21
2	A'	3068	3024	25.12
3	A'	3010	2967	33.06
4	A'	2972	2930	9.03
5	A'	1690	1666	58.78
6	A'	1459	1438	26.76
7	A'	1405	1385	23.72
8	A'	1367	1347	7.36
9	A'	1261	1243	52.70
10	A'	1047	1032	17.60
11	A'	893	880	5.29
12	A'	479	473	6.30
13	A"	3038	2995	10.22
14	A"	1451	1430	8.94
15	A"	1120	1104	43.67
16	A"	1046	1031	9.07
17	A"	664	654	6.52
18	A"	176	174	1.09

Unscaled Zero Point Vibrational Energy (zpe) 14707.7 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 14497.3 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 PBEPBE/6-31G*

A	B	C
1.67679	0.32134	0.28404

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

Geometric Data calculated at PBEPBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.028	-0.624	0.000
C2	0.000	0.479	0.000
N3	1.279	0.384	0.000
H4	-0.554	-1.620	0.000
H5	-1.684	-0.543	0.886
H6	-1.684	-0.543	-0.886
H7	-0.410	1.506	0.000
H8	1.547	-0.620	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5078	2.5175	1.1034	1.1058	1.1058	2.2180	2.5749
C2	1.5078		1.2826	2.1714	2.1604	2.1604	1.1060	1.8976
N3	2.5175	1.2826		2.7160	3.2290	3.2290	2.0282	1.0387
H4	1.1034	2.1714	2.7160		1.7955	1.7955	3.1300	2.3270
H5	1.1058	2.1604	3.2290	1.7955		1.7723	2.5707	3.3515
H6	1.1058	2.1604	3.2290	1.7955	1.7723		2.5707	3.3515
H7	2.2180	1.1060	2.0282	3.1300	2.5707	2.5707		2.8897
H8	2.5749	1.8976	1.0387	2.3270	3.3515	3.3515	2.8897

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.714	C1	C2	H7	115.252
C2	C1	H4	111.585	C2	C1	H5	110.557
C2	C1	H6	110.557	C2	N3	H8	109.209
N3	C2	H7	116.034	H4	C1	H5	108.732
H4	C1	H6	108.732	H5	C1	H6	106.520

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.536
2	C	0.062
3	N	-0.485
4	H	0.167
5	H	0.185
6	H	0.185
7	H	0.149
8	H	0.273

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

	x	y	z	Total
	-1.961	-1.442	0.000	2.434
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.875	-3.051	0.000
y	-3.051	-18.801	0.000
z	0.000	0.000	-19.507

Traceless
	x	y	z
x	-1.721	-3.051	0.000
y	-3.051	1.390	0.000
z	0.000	0.000	0.330

Polar
3z²-r²	0.661
x²-y²	-2.074
xy	-3.051
xz	0.000
yz	0.000

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

	x	y	z
x	5.620	-0.073	0.000
y	-0.073	4.269	0.000
z	0.000	0.000	2.751

<r²> (average value of r²) Å²

<r²>	50.839
(<r²>)^1/2	7.130

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: PBEPBE/6-31G*

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: PBEPBE/6-31G*

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)