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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: CISD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at CISD/6-31G*
 hartrees
Energy at 0K-188.613631
Energy at 298.15K 
HF Energy-188.081513
Nuclear repulsion energy117.819333
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 CISD/6-31G*
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 3717 3441 1.11      
2 A 3621 3352 2.69      
3 A 3270 3027 0.08      
4 A 1873 1734 0.00      
5 A 1748 1619 32.14      
6 A 1411 1306 0.74      
7 A 1350 1249 0.04      
8 A 1097 1015 1.77      
9 A 1000 926 64.94      
10 A 901 834 156.81      
11 A 576 534 0.98      
12 A 326 301 0.15      
13 A 257 238 20.93      
14 B 3716 3440 2.95      
15 B 3618 3350 0.56      
16 B 3269 3026 47.58      
17 B 1758 1628 57.49      
18 B 1470 1361 6.85      
19 B 1234 1142 75.12      
20 B 1190 1102 0.40      
21 B 885 819 263.65      
22 B 812 752 205.78      
23 B 347 321 32.67      
24 B 248 230 117.89      

Unscaled Zero Point Vibrational Energy (zpe) 19846.4 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 18373.8 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 CISD/6-31G*
ABC
1.44504 0.13306 0.12376

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-31G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.313 0.586 0.024
C2 -0.313 -0.586 0.024
N3 -0.313 1.849 -0.103
N4 0.313 -1.849 -0.103
H5 1.396 0.632 0.023
H6 -1.396 -0.632 0.023
H7 -1.320 1.773 -0.067
H8 1.320 -1.773 -0.067
H9 -0.016 2.490 0.620
H10 0.016 -2.490 0.620

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.32911.41552.43901.08422.09912.02032.56652.02143.1471
C21.32912.43901.41552.09911.08422.56652.02033.14712.0214
N31.41552.43903.75142.10202.71091.01033.97331.01054.4113
N42.43901.41553.75142.71092.10203.97331.01034.41131.0105
H51.08422.09912.10202.71093.06542.94692.40812.40853.4652
H62.09911.08422.71092.10203.06542.40812.94693.46522.4085
H72.02032.56651.01033.97332.94692.40814.42011.63844.5194
H82.56652.02033.97331.01032.40812.94694.42014.51941.6384
H92.02143.14711.01054.41132.40853.46521.63844.51944.9796
H103.14712.02144.41131.01053.46522.40854.51941.63844.9796

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 125.381 C1 C2 H6 120.531
C1 N3 H7 111.693 C1 N3 H9 111.777
C2 C1 N3 125.381 C2 C1 H5 120.531
C2 N4 H8 111.693 C2 N4 H10 111.777
N3 C1 H5 113.811 N4 C2 H6 113.811
H7 N3 H9 108.336 H8 N4 H10 108.336
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability