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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: QCISD(T)/6-311G*

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)/6-311G*
 hartrees
Energy at 0K-188.795883
Energy at 298.15K 
HF Energy-188.122448
Nuclear repulsion energy116.880520
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)/6-311G*
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 3596 3462        
2 A 3501 3371        
3 A 3129 3012        
4 A 1758 1693        
5 A 1705 1642        
6 A 1341 1291        
7 A 1301 1252        
8 A 1054 1015        
9 A 912 878        
10 A 893 860        
11 A 549 529        
12 A 308 297        
13 A 242 233        
14 B 3595 3462        
15 B 3499 3369        
16 B 3131 3014        
17 B 1724 1660        
18 B 1413 1360        
19 B 1188 1143        
20 B 1152 1109        
21 B 854 822        
22 B 745 717        
23 B 333 320        
24 B 235 227        

Unscaled Zero Point Vibrational Energy (zpe) 19077.6 cm-1
Scaled (by 0.9628) Zero Point Vibrational Energy (zpe) 18367.9 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 QCISD(T)/6-311G*
ABC
1.41311 0.13099 0.12182

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-311G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.317 0.595 0.038
C2 -0.317 -0.595 0.038
N3 -0.317 1.863 -0.115
N4 0.317 -1.863 -0.115
H5 1.409 0.641 0.034
H6 -1.409 -0.641 0.034
H7 -1.327 1.772 -0.063
H8 1.327 -1.772 -0.063
H9 -0.012 2.514 0.602
H10 0.012 -2.514 0.602

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.34841.42532.46311.09342.12292.02382.57612.02713.1749
C21.34842.46311.42532.12291.09342.57612.02383.17492.0271
N31.42532.46313.77962.11952.73631.01543.98991.01524.4479
N42.46311.42533.77962.73632.11953.98991.01544.44791.0152
H51.09342.12292.11952.73633.09622.96182.41712.41913.4974
H62.12291.09342.73632.11953.09622.41712.96183.49742.4191
H72.02382.57611.01543.98992.96182.41714.42781.64944.5400
H82.57612.02383.98991.01542.41712.96184.42784.54001.6494
H92.02713.17491.01524.44792.41913.49741.64944.54005.0286
H103.17492.02714.44791.01523.49742.41914.54001.64945.0286

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 125.225 C1 C2 H6 120.419
C1 N3 H7 110.916 C1 N3 H9 111.213
C2 C1 N3 125.225 C2 C1 H5 120.419
C2 N4 H8 110.916 C2 N4 H10 111.213
N3 C1 H5 113.947 N4 C2 H6 113.947
H7 N3 H9 108.640 H8 N4 H10 108.640
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability