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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: MP2/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP2/3-21G
 hartrees
Energy at 0K-187.425324
Energy at 298.15K 
HF Energy-187.033331
Nuclear repulsion energy116.205191
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 MP2/3-21G
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 3574 3412 0.74      
2 A 3462 3305 0.50      
3 A 3176 3032 0.11      
4 A 1749 1669 16.60      
5 A 1707 1629 3.74      
6 A 1377 1315 1.53      
7 A 1296 1237 0.34      
8 A 1039 992 3.05      
9 A 958 915 82.18      
10 A 727 694 248.09      
11 A 556 531 0.11      
12 A 329 314 0.02      
13 A 255 244 25.04      
14 B 3574 3412 0.52      
15 B 3461 3303 1.30      
16 B 3179 3035 43.63      
17 B 1747 1668 45.13      
18 B 1432 1367 1.90      
19 B 1173 1119 2.58      
20 B 1155 1103 39.83      
21 B 783 747 24.08      
22 B 655 626 475.30      
23 B 340 325 30.88      
24 B 215 205 169.63      

Unscaled Zero Point Vibrational Energy (zpe) 18961.2 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 18098.5 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 MP2/3-21G
ABC
1.41944 0.12909 0.12008

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.318 0.595 0.039
C2 -0.318 -0.595 0.039
N3 -0.318 1.873 -0.101
N4 0.318 -1.873 -0.101
H5 1.406 0.637 0.045
H6 -1.406 -0.637 0.045
H7 -1.336 1.820 -0.156
H8 1.336 -1.820 -0.156
H9 -0.013 2.567 0.581
H10 0.013 -2.567 0.581

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.34881.43512.47181.08882.11892.06792.62772.07263.2225
C21.34882.47181.43512.11891.08882.62772.06793.22252.0726
N31.43512.47183.80022.12702.73941.02044.04741.01944.5048
N42.47181.43513.80022.73942.12704.04741.02044.50481.0194
H51.08882.11892.12702.73943.08722.99332.46612.45573.5345
H62.11891.08882.73942.12703.08722.46612.99333.53452.4557
H72.06792.62771.02044.04742.99332.46614.51571.68804.6491
H82.62772.06794.04741.02042.46612.99334.51574.64911.6880
H92.07263.22251.01944.50482.45573.53451.68804.64915.1347
H103.22252.07264.50481.01943.53452.45574.64911.68805.1347

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 125.189 C1 C2 H6 120.370
C1 N3 H7 113.658 C1 N3 H9 114.144
C2 C1 N3 125.189 C2 C1 H5 120.370
C2 N4 H8 113.658 C2 N4 H10 114.144
N3 C1 H5 114.158 N4 C2 H6 114.158
H7 N3 H9 111.689 H8 N4 H10 111.689
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability