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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: PM3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at PM3
 hartrees
Energy at 0K 
Energy at 298.15K0.020094
HF Energy0.020094
Nuclear repulsion energy79.873805
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 PM3
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 3526 3435 7.54      
2 A 3400 3311 0.38      
3 A 3013 2934 0.01      
4 A 1835 1787 11.91      
5 A 1661 1618 3.89      
6 A 1297 1263 1.71      
7 A 1165 1134 2.34      
8 A 1049 1021 41.46      
9 A 1028 1002 1.79      
10 A 880 857 73.67      
11 A 556 541 0.24      
12 A 262 255 0.85      
13 A 228 222 3.87      
14 B 3526 3435 7.27      
15 B 3400 3311 3.82      
16 B 3011 2933 47.52      
17 B 1674 1630 10.79      
18 B 1304 1270 136.31      
19 B 1212 1180 9.53      
20 B 1072 1044 3.02      
21 B 995 969 419.37      
22 B 859 836 31.07      
23 B 341 332 0.66      
24 B 246 239 73.61      

Unscaled Zero Point Vibrational Energy (zpe) 18767.5 cm-1
Scaled (by 0.974) Zero Point Vibrational Energy (zpe) 18279.5 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 PM3
ABC
1.38981 0.13371 0.12337

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM3

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.332 0.586 0.020
C2 -0.332 -0.586 0.020
N3 -0.332 1.843 -0.103
N4 0.332 -1.843 -0.103
H5 1.429 0.648 0.011
H6 -1.429 -0.648 0.011
H7 -1.305 1.774 0.101
H8 1.305 -1.774 0.101
H9 0.099 2.519 0.488
H10 -0.099 -2.519 0.488

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.34711.42622.43241.09902.15022.02402.55482.00213.1699
C21.34712.43241.42622.15021.09902.55482.02403.16992.0021
N31.42622.43243.74502.13052.72460.99723.97560.99624.4080
N42.43241.42623.74502.72462.13053.97560.99724.40800.9962
H51.09902.15022.13052.72463.13802.95812.42752.34393.5490
H62.15021.09902.72462.13053.13802.42752.95813.54902.3439
H72.02402.55480.99723.97562.95812.42754.40531.63624.4763
H82.55482.02403.97560.99722.42752.95814.40534.47631.6362
H92.00213.16990.99624.40802.34393.54901.63624.47635.0422
H103.16992.00214.40800.99623.54902.34394.47631.63625.0422

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 122.551 C1 C2 H6 122.724
C1 N3 H7 112.061 C1 N3 H9 110.213
C2 C1 N3 122.551 C2 C1 H5 122.724
C2 N4 H8 112.061 C2 N4 H10 110.213
N3 C1 H5 114.443 N4 C2 H6 114.443
H7 N3 H9 110.337 H8 N4 H10 110.337
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability