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/Def2TZVPP

	hartrees
Energy at 0K	-133.830149
Energy at 298.15K	-133.835554
HF Energy	-133.830149
Nuclear repulsion energy	70.664979

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3355	3314	2.00
2	A'	3072	3035	9.67
3	A'	2962	2927	8.20
4	A'	2907	2872	71.86
5	A'	1672	1652	71.38
6	A'	1415	1398	16.61
7	A'	1380	1364	18.92
8	A'	1332	1316	15.75
9	A'	1233	1218	32.67
10	A'	1024	1012	33.61
11	A'	904	893	7.55
12	A'	476	470	16.63
13	A"	3017	2980	9.58
14	A"	1422	1405	9.12
15	A"	1087	1074	4.57
16	A"	1037	1024	11.64
17	A"	659	651	50.50
18	A"	193	190	0.94

Unscaled Zero Point Vibrational Energy (zpe) 14573.5 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 14397.2 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 PBEPBE/Def2TZVPP

A	B	C
1.77461	0.32520	0.28965

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.036	-0.636	0.000
C2	0.000	0.448	0.000
N3	1.247	0.187	0.000
H4	-0.554	-1.620	0.000
H5	-1.686	-0.544	0.883
H6	-1.686	-0.544	-0.883
H7	-0.400	1.481	0.000
H8	1.815	1.042	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4994	2.4263	1.0960	1.1003	1.1003	2.2102	3.3078
C2	1.4994		1.2737	2.1413	2.1462	2.1462	1.1072	1.9096
N3	2.4263	1.2737		2.5510	3.1484	3.1484	2.0939	1.0265
H4	1.0960	2.1413	2.5510		1.7939	1.7939	3.1048	3.5633
H5	1.1003	2.1462	3.1484	1.7939		1.7667	2.5563	3.9433
H6	1.1003	2.1462	3.1484	1.7939	1.7667		2.5563	3.9433
H7	2.2102	1.1072	2.0939	3.1048	2.5563	2.5563		2.2578
H8	3.3078	1.9096	1.0265	3.5633	3.9433	3.9433	2.2578

picture of ethanimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	121.859	C1	C2	H7	115.141
C2	C1	H4	110.214	C2	C1	H5	110.351
C2	C1	H6	110.351	C2	N3	H8	111.786
N3	C2	H7	123.000	H4	C1	H5	109.528
H4	C1	H6	109.528	H5	C1	H6	106.804

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.149
2	C	-0.089
3	N	-0.234
4	H	0.092
5	H	0.086
6	H	0.086
7	H	0.051
8	H	0.158

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

	x	y	z	Total
	-1.471	1.284	0.000	1.952
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.934	2.517	0.000
y	2.517	-18.121	0.000
z	0.000	0.000	-20.005

Traceless
	x	y	z
x	-0.871	2.517	0.000
y	2.517	1.849	0.000
z	0.000	0.000	-0.978

Polar
3z²-r²	-1.956
x²-y²	-1.813
xy	2.517
xz	0.000
yz	0.000

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

	x	y	z
x	6.619	0.370	0.000
y	0.370	5.090	0.000
z	0.000	0.000	3.817

<r²> (average value of r²) Å²

<r²>	50.708
(<r²>)^1/2	7.121

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-133.829239
Energy at 298.15K	-133.834629
HF Energy	-133.829239
Nuclear repulsion energy	70.611456

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3303	3263	8.86
2	A'	3051	3014	21.01
3	A'	2978	2942	29.36
4	A'	2957	2921	8.05
5	A'	1670	1650	65.93
6	A'	1424	1407	28.58
7	A'	1382	1365	22.46
8	A'	1339	1323	10.29
9	A'	1238	1223	58.90
10	A'	1037	1024	16.86
11	A'	885	875	6.30
12	A'	476	470	6.55
13	A"	3018	2981	7.65
14	A"	1417	1399	9.52
15	A"	1106	1093	44.57
16	A"	1034	1022	7.08
17	A"	668	660	5.73
18	A"	179	177	0.55

Unscaled Zero Point Vibrational Energy (zpe) 14580.3 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 14403.9 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 PBEPBE/Def2TZVPP

A	B	C
1.68001	0.32559	0.28730

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.025	-0.616	0.000
C2	0.000	0.482	0.000
N3	1.273	0.370	0.000
H4	-0.550	-1.607	0.000
H5	-1.676	-0.532	0.883
H6	-1.676	-0.532	-0.883
H7	-0.399	1.509	0.000
H8	1.541	-0.627	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5021	2.5002	1.0982	1.1006	1.1006	2.2150	2.5653
C2	1.5021		1.2775	2.1602	2.1486	2.1486	1.1013	1.8981
N3	2.5002	1.2775		2.6894	3.2075	3.2075	2.0223	1.0324
H4	1.0982	2.1602	2.6894		1.7896	1.7896	3.1190	2.3095
H5	1.1006	2.1486	3.2075	1.7896		1.7663	2.5638	3.3371
H6	1.1006	2.1486	3.2075	1.7896	1.7663		2.5638	3.3371
H7	2.2150	1.1013	2.0223	3.1190	2.5638	2.5638		2.8847
H8	2.5653	1.8981	1.0324	2.3095	3.3371	3.3371	2.8847

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.998	C1	C2	H7	115.746
C2	C1	H4	111.407	C2	C1	H5	110.338
C2	C1	H6	110.338	C2	N3	H8	110.061
N3	C2	H7	116.256	H4	C1	H5	108.955
H4	C1	H6	108.955	H5	C1	H6	106.718

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.174
2	C	-0.049
3	N	-0.238
4	H	0.065
5	H	0.089
6	H	0.089
7	H	0.081
8	H	0.138

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

	x	y	z	Total
	-2.039	-1.406	0.000	2.477
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.473	-3.093	0.000
y	-3.093	-19.208	0.000
z	0.000	0.000	-19.955

Traceless
	x	y	z
x	-1.892	-3.093	0.000
y	-3.093	1.506	0.000
z	0.000	0.000	0.385

Polar
3z²-r²	0.771
x²-y²	-2.265
xy	-3.093
xz	0.000
yz	0.000

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

	x	y	z
x	6.510	0.105	0.000
y	0.105	5.069	0.000
z	0.000	0.000	3.799

<r²> (average value of r²) Å²

<r²>	50.734
(<r²>)^1/2	7.123

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: PBEPBE/Def2TZVPP

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/Def2TZVPP

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)