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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: CCSD(T)/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at CCSD(T)/6-31G(2df,p)
 hartrees
Energy at 0K-188.885790
Energy at 298.15K 
HF Energy-188.111616
Nuclear repulsion energy117.252980
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 CCSD(T)/6-31G(2df,p)
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 3628 3628        
2 A 3532 3532        
3 A 3183 3183        
4 A 1763 1763        
5 A 1662 1662        
6 A 1343 1343        
7 A 1299 1299        
8 A 1047 1047        
9 A 953 953        
10 A 865 865        
11 A 551 551        
12 A 315 315        
13 A 251 251        
14 B 3627 3627        
15 B 3531 3531        
16 B 3184 3184        
17 B 1671 1671        
18 B 1406 1406        
19 B 1189 1189        
20 B 1138 1138        
21 B 838 838        
22 B 777 777        
23 B 338 338        
24 B 251 251        

Unscaled Zero Point Vibrational Energy (zpe) 19169.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19169.7 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 CCSD(T)/6-31G(2df,p)
ABC
1.42420 0.13186 0.12262

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G(2df,p)

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.316 0.591 0.028
C2 -0.316 -0.591 0.028
N3 -0.316 1.858 -0.112
N4 0.316 -1.858 -0.112
H5 1.403 0.636 0.029
H6 -1.403 -0.636 0.029
H7 -1.323 1.768 -0.031
H8 1.323 -1.768 -0.031
H9 -0.007 2.498 0.613
H10 0.007 -2.498 0.613

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.34071.42252.45361.08812.11202.01852.56632.02013.1590
C21.34072.45361.42252.11201.08812.56632.01853.15902.0201
N31.42252.45363.76992.11362.72471.01453.98051.01444.4277
N42.45361.42253.76992.72472.11363.98051.01454.42771.0144
H51.08812.11202.11362.72473.08092.95242.40652.40753.4800
H62.11201.08812.72472.11363.08092.40652.95243.48002.4075
H72.01852.56631.01453.98052.95242.40654.41701.63634.5148
H82.56632.01853.98051.01452.40652.95244.41704.51481.6363
H92.02013.15901.01444.42772.40753.48001.63634.51484.9955
H103.15902.02014.42771.01443.48002.40754.51481.63634.9955

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 125.206 C1 C2 H6 120.465
C1 N3 H7 110.729 C1 N3 H9 110.875
C2 C1 N3 125.206 C2 C1 H5 120.465
C2 N4 H8 110.729 C2 N4 H10 110.875
N3 C1 H5 114.011 N4 C2 H6 114.011
H7 N3 H9 107.512 H8 N4 H10 107.512
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability