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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: QCISD(T)=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at QCISD(T)=FULL/6-31G*
 hartrees
Energy at 0K-188.735714
Energy at 298.15K 
HF Energy-188.079076
Nuclear repulsion energy116.904426
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 QCISD(T)=FULL/6-31G*
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 3563 3563        
2 A 3464 3464        
3 A 3158 3158        
4 A 1775 1775        
5 A 1693 1693        
6 A 1356 1356        
7 A 1307 1307        
8 A 1062 1062        
9 A 931 931        
10 A 890 890        
11 A 554 554        
12 A 310 310        
13 A 251 251        
14 B 3563 3563        
15 B 3463 3463        
16 B 3158 3158        
17 B 1704 1704        
18 B 1421 1421        
19 B 1197 1197        
20 B 1155 1155        
21 B 847 847        
22 B 756 756        
23 B 337 337        
24 B 248 248        

Unscaled Zero Point Vibrational Energy (zpe) 19081.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19081.7 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 QCISD(T)=FULL/6-31G*
ABC
1.40683 0.13140 0.12219

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/6-31G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.317 0.593 0.034
C2 -0.317 -0.593 0.034
N3 -0.317 1.860 -0.114
N4 0.317 -1.860 -0.114
H5 1.409 0.641 0.031
H6 -1.409 -0.641 0.031
H7 -1.332 1.766 -0.061
H8 1.332 -1.766 -0.061
H9 -0.027 2.506 0.622
H10 0.027 -2.506 0.622

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.34521.42492.45791.09302.12212.02642.57012.03073.1678
C21.34522.45791.42492.12211.09302.57012.02643.16782.0307
N31.42492.45793.77462.11842.73331.02103.98441.02114.4413
N42.45791.42493.77462.73332.11843.98441.02104.44131.0211
H51.09302.12212.11842.73333.09622.96482.41022.42673.4879
H62.12211.09302.73332.11843.09622.41022.96483.48792.4267
H72.02642.57011.02103.98442.96482.41024.42471.64894.5347
H82.57012.02643.98441.02102.41022.96484.42474.53471.6489
H92.03073.16781.02114.44132.42673.48791.64894.53475.0122
H103.16782.03074.44131.02113.48792.42674.53471.64895.0122

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 125.056 C1 C2 H6 120.656
C1 N3 H7 110.802 C1 N3 H9 111.171
C2 C1 N3 125.056 C2 C1 H5 120.656
C2 N4 H8 110.802 C2 N4 H10 111.171
N3 C1 H5 113.917 N4 C2 H6 113.917
H7 N3 H9 107.698 H8 N4 H10 107.698
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability