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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: CID/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at CID/Def2TZVPP
 hartrees
Energy at 0K-188.835057
Energy at 298.15K 
HF Energy-188.172891
Nuclear repulsion energy118.533174
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 CID/Def2TZVPP
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 3774 3774 3.71      
2 A 3681 3681 2.26      
3 A 3274 3274 0.02      
4 A 1860 1860 0.39      
5 A 1717 1717 22.35      
6 A 1402 1402 0.57      
7 A 1339 1339 0.01      
8 A 1082 1082 0.01      
9 A 1005 1005 69.53      
10 A 845 845 135.70      
11 A 574 574 1.62      
12 A 328 328 3.38      
13 A 250 250 14.88      
14 B 3774 3774 12.80      
15 B 3679 3679 9.03      
16 B 3275 3275 39.59      
17 B 1725 1725 53.33      
18 B 1457 1457 9.43      
19 B 1221 1221 113.67      
20 B 1178 1178 0.47      
21 B 893 893 86.56      
22 B 781 781 293.40      
23 B 345 345 25.78      
24 B 245 245 109.54      

Unscaled Zero Point Vibrational Energy (zpe) 19851.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19851.5 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 CID/Def2TZVPP
ABC
1.47263 0.13442 0.12498

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/Def2TZVPP

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.311 0.583 0.023
C2 -0.311 -0.583 0.023
N3 -0.311 1.839 -0.100
N4 0.311 -1.839 -0.100
H5 1.387 0.621 0.024
H6 -1.387 -0.621 0.024
H7 -1.308 1.776 -0.056
H8 1.308 -1.776 -0.056
H9 0.005 2.488 0.593
H10 -0.005 -2.488 0.593

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.32131.40762.42531.07662.08152.01322.56222.01233.1394
C21.32132.42531.40762.08151.07662.56222.01323.13942.0123
N31.40762.42533.73112.09382.68811.00033.96191.00034.3934
N42.42531.40763.73112.68812.09383.96191.00034.39341.0003
H51.07662.08152.09382.68813.03942.93372.39952.39203.4536
H62.08151.07662.68812.09383.03942.39952.93373.45362.3920
H72.01322.56221.00033.96192.93372.39954.41201.62874.5061
H82.56222.01323.96191.00032.39952.93374.41204.50611.6287
H92.01233.13941.00034.39342.39203.45361.62874.50614.9765
H103.13942.01234.39341.00033.45362.39204.50611.62874.9765

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 125.404 C1 C2 H6 120.120
C1 N3 H7 112.357 C1 N3 H9 112.278
C2 C1 N3 125.404 C2 C1 H5 120.120
C2 N4 H8 112.357 C2 N4 H10 112.278
N3 C1 H5 114.227 N4 C2 H6 114.227
H7 N3 H9 108.994 H8 N4 H10 108.994
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability