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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: MP4/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP4/6-311+G(3df,2p)
 hartrees
Energy at 0K-188.979652
Energy at 298.15K 
HF Energy-188.162107
Nuclear repulsion energy117.270650
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 MP4/6-311+G(3df,2p)
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 3613 3410        
2 A 3513 3315        
3 A 3151 2974        
4 A 1731 1633        
5 A 1641 1549        
6 A 1327 1253        
7 A 1279 1207        
8 A 1030 972        
9 A 926 874        
10 A 808 762        
11 A 546 515        
12 A 312 295        
13 A 239 226        
14 B 3613 3410        
15 B 3512 3314        
16 B 3153 2976        
17 B 1650 1557        
18 B 1386 1308        
19 B 1171 1105        
20 B 1122 1059        
21 B 803 758        
22 B 745 704        
23 B 333 314        
24 B 244 230        

Unscaled Zero Point Vibrational Energy (zpe) 18922.4 cm-1
Scaled (by 0.9438) Zero Point Vibrational Energy (zpe) 17858.9 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 MP4/6-311+G(3df,2p)
ABC
1.42642 0.13200 0.12264

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311+G(3df,2p)

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.317 0.592 0.034
C2 -0.317 -0.592 0.034
N3 -0.317 1.854 -0.111
N4 0.317 -1.854 -0.111
H5 1.403 0.634 0.034
H6 -1.403 -0.634 0.034
H7 -1.326 1.781 -0.045
H8 1.326 -1.781 -0.045
H9 0.004 2.521 0.582
H10 -0.004 -2.521 0.582

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.34241.41982.45051.08762.11212.02952.58012.02983.1771
C21.34242.45051.41982.11211.08762.58012.02953.17712.0298
N31.41982.45053.76242.11402.71911.01403.99001.01354.4411
N42.45051.41983.76242.71912.11403.99001.01404.44111.0135
H51.08762.11212.11402.71913.07982.96172.41772.41253.4981
H62.11211.08762.71912.11403.07982.41772.96173.49812.4125
H72.02952.58011.01403.99002.96172.41774.44121.64624.5445
H82.58012.02953.99001.01402.41772.96174.44124.54451.6462
H92.02983.17711.01354.44112.41253.49811.64624.54455.0425
H103.17712.02984.44111.01353.49812.41254.54451.64625.0425

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 125.009 C1 C2 H6 120.362
C1 N3 H7 111.917 C1 N3 H9 111.976
C2 C1 N3 125.009 C2 C1 H5 120.362
C2 N4 H8 111.917 C2 N4 H10 111.976
N3 C1 H5 114.279 N4 C2 H6 114.279
H7 N3 H9 108.569 H8 N4 H10 108.569
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability