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All results from a given calculation for CH2CHNH2 (aminoethene)

using model chemistry: MP4/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-132.644978
Energy at 298.15K-132.650323
HF Energy-132.322407
Nuclear repulsion energy70.627329
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 MP4/3-21G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3590 3481        
2 A 3472 3368        
3 A 3225 3128        
4 A 3138 3043        
5 A 3128 3034        
6 A 1735 1682        
7 A 1679 1628        
8 A 1516 1471        
9 A 1368 1327        
10 A 1300 1261        
11 A 1070 1038        
12 A 997 967        
13 A 977 947        
14 A 806 781        
15 A 687 666        
16 A 533 517        
17 A 471 457        
18 A 331 321        

Unscaled Zero Point Vibrational Energy (zpe) 15011.8 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 14558.4 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 MP4/3-21G
ABC
1.86452 0.32460 0.27821

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.267 -0.200 0.016
C2 0.075 0.437 -0.002
N3 -1.202 -0.170 -0.074
H4 1.344 -1.288 0.034
H5 2.198 0.360 -0.007
H6 0.035 1.529 -0.023
H7 -1.234 -1.177 0.084
H8 -1.977 0.342 0.340

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.35222.47111.09071.08682.12302.68593.3047
C21.35221.41602.14192.12501.09212.07972.0819
N32.47111.41602.78233.44222.10231.01921.0171
H41.09072.14192.78231.85663.10602.58043.7115
H51.08682.12503.44221.85662.45883.76164.1894
H62.12301.09212.10233.10602.45882.99002.3635
H72.68592.07971.01922.58043.76162.99001.7102
H83.30472.08191.01713.71154.18942.36351.7102

picture of aminoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 126.412 C1 C2 H6 120.217
C2 C1 H4 122.151 C2 C1 H5 120.831
C2 N3 H7 116.358 C2 N3 H8 116.715
N3 C2 H6 113.269 H4 C1 H5 117.006
H7 N3 H8 114.253
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability