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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: MP3=FULL/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP3=FULL/3-21G
 hartrees
Energy at 0K-187.452067
Energy at 298.15K 
HF Energy-187.033764
Nuclear repulsion energy116.301324
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 MP3=FULL/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 3575 3575 0.23      
2 A 3473 3473 0.50      
3 A 3165 3165 0.06      
4 A 1762 1762 10.63      
5 A 1738 1738 10.34      
6 A 1379 1379 1.47      
7 A 1300 1300 0.51      
8 A 1044 1044 3.69      
9 A 959 959 79.57      
10 A 729 729 242.98      
11 A 557 557 0.07      
12 A 319 319 0.01      
13 A 253 253 25.25      
14 B 3575 3575 0.13      
15 B 3471 3471 0.05      
16 B 3168 3168 43.87      
17 B 1755 1755 46.98      
18 B 1434 1434 2.00      
19 B 1175 1175 0.17      
20 B 1156 1156 36.45      
21 B 794 794 25.74      
22 B 658 658 464.70      
23 B 336 336 24.80      
24 B 212 212 161.70      

Unscaled Zero Point Vibrational Energy (zpe) 18993.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18993.4 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 MP3=FULL/3-21G
ABC
1.42036 0.12936 0.12033

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/3-21G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.318 0.591 0.034
C2 -0.318 -0.591 0.034
N3 -0.318 1.872 -0.098
N4 0.318 -1.872 -0.098
H5 1.407 0.635 0.038
H6 -1.407 -0.635 0.038
H7 -1.334 1.819 -0.157
H8 1.334 -1.819 -0.157
H9 -0.018 2.557 0.595
H10 0.018 -2.557 0.595

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.34331.43662.46741.08942.11682.06782.62312.07113.2117
C21.34332.46741.43662.11681.08942.62312.06783.21172.0711
N31.43662.46743.79862.12742.73691.01924.04531.01874.4956
N42.46741.43663.79862.73692.12744.04531.01924.49561.0187
H51.08942.11682.12742.73693.08722.99262.46312.45613.5251
H62.11681.08942.73692.12743.08722.46312.99263.52512.4561
H72.06782.62311.01924.04532.99262.46314.51251.68574.6415
H82.62312.06784.04531.01922.46312.99264.51254.64151.6857
H92.07113.21171.01874.49562.45613.52511.68574.64155.1137
H103.21172.07114.49561.01873.52512.45614.64151.68575.1137

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 125.108 C1 C2 H6 120.586
C1 N3 H7 113.622 C1 N3 H9 113.947
C2 C1 N3 125.108 C2 C1 H5 120.586
C2 N4 H8 113.622 C2 N4 H10 113.947
N3 C1 H5 114.046 N4 C2 H6 114.046
H7 N3 H9 111.616 H8 N4 H10 111.616
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability