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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: PM6

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at PM6
 hartrees
Energy at 0K 
Energy at 298.15K0.022043
HF Energy0.022043
Nuclear repulsion energy82.317028
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 PM6
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 2836 3013 52.62      
2 A 2813 2988 12.54      
3 A 2737 2908 0.23      
4 A 1764 1874 4.64      
5 A 1625 1726 15.90      
6 A 1322 1405 0.26      
7 A 1297 1378 0.81      
8 A 1106 1175 0.69      
9 A 925 983 103.38      
10 A 889 945 281.05      
11 A 535 569 0.89      
12 A 264 280 0.06      
13 A 221 235 6.37      
14 B 2833 3010 123.93      
15 B 2814 2989 192.01      
16 B 2752 2924 104.09      
17 B 1622 1723 54.51      
18 B 1354 1439 4.67      
19 B 1342 1425 98.19      
20 B 1161 1233 1.09      
21 B 841 894 68.79      
22 B 774 822 749.83      
23 B 312 332 1.06      
24 B 252 268 141.97      

Unscaled Zero Point Vibrational Energy (zpe) 17195.3 cm-1
Scaled (by 1.0624) Zero Point Vibrational Energy (zpe) 18268.3 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 PM6
ABC
1.39258 0.13195 0.12189

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM6

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.330 0.590 0.034
C2 -0.330 -0.590 0.034
N3 -0.330 1.850 -0.108
N4 0.330 -1.850 -0.108
H5 1.421 0.654 0.023
H6 -1.421 -0.654 0.023
H7 -1.327 1.813 0.065
H8 1.327 -1.813 0.065
H9 0.086 2.575 0.464
H10 -0.086 -2.575 0.464

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.35171.42912.44351.09272.14732.06022.60212.04623.2212
C21.35172.44351.42912.14731.09272.60212.06023.22122.0462
N31.42912.44353.75742.12422.73351.01284.02411.01324.4684
N42.44351.42913.75742.73352.12424.02411.01284.46841.0132
H51.09272.14732.12422.73353.12772.98302.46902.38133.5902
H62.14731.09272.73352.12423.12772.46902.98303.59022.3813
H72.06022.60211.01284.02412.98302.46904.49441.65414.5784
H82.60212.06024.02411.01282.46902.98304.49444.57841.6541
H92.04623.22121.01324.46842.38133.59021.65414.57845.1536
H103.22122.04624.46841.01323.59022.38134.57841.65415.1536

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 122.944 C1 C2 H6 122.560
C1 N3 H7 113.972 C1 N3 H9 112.706
C2 C1 N3 122.944 C2 C1 H5 122.560
C2 N4 H8 113.972 C2 N4 H10 112.706
N3 C1 H5 114.115 N4 C2 H6 114.115
H7 N3 H9 109.458 H8 N4 H10 109.458
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability