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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: MP2/CEP-121G*

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/CEP-121G*
 hartrees
Energy at 0K-34.387021
Energy at 298.15K 
HF Energy-33.794292
Nuclear repulsion energy66.203248
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/CEP-121G*
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 3613 3443 1.02      
2 A 3502 3337 0.53      
3 A 3186 3035 0.05      
4 A 1737 1655 4.25      
5 A 1683 1604 33.26      
6 A 1335 1272 0.32      
7 A 1293 1232 0.00      
8 A 1052 1003 5.23      
9 A 912 869 178.45      
10 A 890 848 34.78      
11 A 548 522 0.82      
12 A 305 291 1.17      
13 A 244 232 20.89      
14 B 3613 3443 1.35      
15 B 3500 3335 0.69      
16 B 3187 3037 48.42      
17 B 1705 1625 62.76      
18 B 1403 1336 5.98      
19 B 1178 1123 64.88      
20 B 1142 1088 0.75      
21 B 851 811 463.36      
22 B 728 694 4.45      
23 B 334 318 31.23      
24 B 235 224 109.16      

Unscaled Zero Point Vibrational Energy (zpe) 19088.6 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 18187.6 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/CEP-121G*
ABC
1.39049 0.13030 0.12122

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.320 0.597 0.046
C2 -0.320 -0.597 0.046
N3 -0.320 1.868 -0.121
N4 0.320 -1.868 -0.121
H5 1.410 0.641 0.039
H6 -1.410 -0.641 0.039
H7 -1.334 1.764 -0.081
H8 1.334 -1.764 -0.081
H9 -0.036 2.517 0.613
H10 0.036 -2.517 0.613

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.35421.43362.47011.09072.12762.02912.57232.03383.1772
C21.35422.47011.43362.12761.09072.57232.02913.17722.0338
N31.43362.47013.79052.12752.74021.01993.99151.01994.4601
N42.47011.43363.79052.74022.12753.99151.01994.46011.0199
H51.09072.12762.12752.74023.09822.96782.40942.43723.4912
H62.12761.09072.74022.12753.09822.40942.96783.49122.4372
H72.02912.57231.01993.99152.96782.40944.42381.65274.5483
H82.57232.02913.99151.01992.40942.96784.42384.54831.6527
H92.03383.17721.01994.46012.43723.49121.65274.54835.0343
H103.17722.03384.46011.01993.49122.43724.54831.65275.0343

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 124.738 C1 C2 H6 120.582
C1 N3 H7 110.454 C1 N3 H9 110.851
C2 C1 N3 124.738 C2 C1 H5 120.582
C2 N4 H8 110.454 C2 N4 H10 110.851
N3 C1 H5 114.183 N4 C2 H6 114.183
H7 N3 H9 108.239 H8 N4 H10 108.239
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability