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 LSDA/cc-pVDZ

	hartrees
Energy at 0K	-133.211227
Energy at 298.15K	-133.216646
HF Energy	-133.211227
Nuclear repulsion energy	70.797833

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 LSDA/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3345	3308	0.60
2	A'	3095	3061	3.08
3	A'	2969	2936	4.13
4	A'	2899	2867	76.05
5	A'	1728	1709	71.17
6	A'	1371	1356	26.54
7	A'	1359	1344	13.86
8	A'	1289	1275	19.92
9	A'	1207	1194	38.17
10	A'	1022	1011	37.28
11	A'	912	902	2.76
12	A'	470	464	15.99
13	A"	3048	3014	3.35
14	A"	1371	1356	11.82
15	A"	1077	1065	9.18
16	A"	1017	1005	7.84
17	A"	656	649	51.33
18	A"	212	210	0.05

Unscaled Zero Point Vibrational Energy (zpe) 14522.3 cm^-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 14362.6 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 LSDA/cc-pVDZ

A	B	C
1.75102	0.33027	0.29328

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

Geometric Data calculated at LSDA/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.029	-0.617	0.000
C2	0.000	0.448	0.000
N3	1.241	0.163	0.000
H4	-0.536	-1.609	0.000
H5	-1.690	-0.527	0.889
H6	-1.690	-0.527	-0.889
H7	-0.398	1.496	0.000
H8	1.803	1.035	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4813	2.4008	1.1076	1.1115	1.1115	2.2051	3.2793
C2	1.4813		1.2735	2.1257	2.1443	2.1443	1.1210	1.8964
N3	2.4008	1.2735		2.5098	3.1398	3.1398	2.1131	1.0376
H4	1.1076	2.1257	2.5098		1.8143	1.8143	3.1078	3.5306
H5	1.1115	2.1443	3.1398	1.8143		1.7789	2.5596	3.9286
H6	1.1115	2.1443	3.1398	1.8143	1.7789		2.5596	3.9286
H7	2.2051	1.1210	2.1131	3.1078	2.5596	2.5596		2.2495
H8	3.2793	1.8964	1.0376	3.5306	3.9286	3.9286	2.2495

picture of ethanimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	121.089	C1	C2	H7	115.154
C2	C1	H4	109.545	C2	C1	H5	110.784
C2	C1	H6	110.784	C2	N3	H8	109.867
N3	C2	H7	123.757	H4	C1	H5	109.684
H4	C1	H6	109.684	H5	C1	H6	106.308

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.134
2	C	-0.116
3	N	-0.137
4	H	0.077
5	H	0.087
6	H	0.087
7	H	0.024
8	H	0.112

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

	x	y	z	Total
	-1.259	1.270	0.000	1.788
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.146	2.423	0.000
y	2.423	-17.958	0.000
z	0.000	0.000	-19.599

Traceless
	x	y	z
x	-0.367	2.423	0.000
y	2.423	1.414	0.000
z	0.000	0.000	-1.047

Polar
3z²-r²	-2.094
x²-y²	-1.187
xy	2.423
xz	0.000
yz	0.000

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

	x	y	z
x	5.975	0.405	0.000
y	0.405	4.611	0.000
z	0.000	0.000	3.010

<r²> (average value of r²) Å²

<r²>	50.067
(<r²>)^1/2	7.076

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at LSDA/cc-pVDZ

	hartrees
Energy at 0K	-133.210769
Energy at 298.15K	-133.216149
HF Energy	-133.210769
Nuclear repulsion energy	70.737995

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 LSDA/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3275	3239	8.55
2	A'	3070	3036	10.18
3	A'	2974	2942	28.09
4	A'	2960	2928	5.63
5	A'	1733	1714	67.70
6	A'	1369	1354	31.15
7	A'	1355	1340	31.34
8	A'	1296	1282	16.61
9	A'	1219	1205	49.30
10	A'	1038	1027	16.88
11	A'	895	885	8.89
12	A'	465	460	6.45
13	A"	3045	3011	1.92
14	A"	1363	1348	12.93
15	A"	1098	1086	43.30
16	A"	1014	1002	7.72
17	A"	663	656	3.42
18	A"	185	183	1.54

Unscaled Zero Point Vibrational Energy (zpe) 14507.5 cm^-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 14348.0 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 LSDA/cc-pVDZ

A	B	C
1.67133	0.32963	0.29042

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

Geometric Data calculated at LSDA/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.015	-0.608	0.000
C2	0.000	0.476	0.000
N3	1.268	0.369	0.000
H4	-0.539	-1.610	0.000
H5	-1.679	-0.525	0.888
H6	-1.679	-0.525	-0.888
H7	-0.407	1.515	0.000
H8	1.519	-0.644	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4849	2.4831	1.1100	1.1118	1.1118	2.2082	2.5347
C2	1.4849		1.2724	2.1548	2.1468	2.1468	1.1162	1.8873
N3	2.4831	1.2724		2.6797	3.2047	3.2047	2.0300	1.0432
H4	1.1100	2.1548	2.6797		1.8073	1.8073	3.1282	2.2738
H5	1.1118	2.1468	3.2047	1.8073		1.7764	2.5626	3.3211
H6	1.1118	2.1468	3.2047	1.8073	1.7764		2.5626	3.3211
H7	2.2082	1.1162	2.0300	3.1282	2.5626	2.5626		2.8936
H8	2.5347	1.8873	1.0432	2.2738	3.3211	3.3211	2.8936

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.292	C1	C2	H7	115.462
C2	C1	H4	111.458	C2	C1	H5	110.712
C2	C1	H6	110.712	C2	N3	H8	108.781
N3	C2	H7	116.246	H4	C1	H5	108.868
H4	C1	H6	108.868	H5	C1	H6	106.052

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.149
2	C	-0.123
3	N	-0.133
4	H	0.065
5	H	0.094
6	H	0.094
7	H	0.056
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
	-1.902	-1.387	0.000	2.354
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.798	-2.852	0.000
y	-2.852	-18.902	0.000
z	0.000	0.000	-19.570

Traceless
	x	y	z
x	-1.562	-2.852	0.000
y	-2.852	1.282	0.000
z	0.000	0.000	0.280

Polar
3z²-r²	0.560
x²-y²	-1.896
xy	-2.852
xz	0.000
yz	0.000

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

	x	y	z
x	5.783	-0.078	0.000
y	-0.078	4.582	0.000
z	0.000	0.000	3.001

<r²> (average value of r²) Å²

<r²>	50.135
(<r²>)^1/2	7.081

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: LSDA/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: LSDA/cc-pVDZ

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)