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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: MP2=FULL/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=FULL/3-21G*
 hartrees
Energy at 0K-187.432260
Energy at 298.15K 
HF Energy-187.033393
Nuclear repulsion energy116.224166
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=FULL/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 3576 3390 0.76      
2 A 3464 3284 0.51      
3 A 3177 3011 0.11      
4 A 1749 1658 16.50      
5 A 1708 1619 3.78      
6 A 1377 1306 1.53      
7 A 1296 1229 0.33      
8 A 1039 985 2.96      
9 A 959 909 81.96      
10 A 726 688 249.97      
11 A 557 528 0.12      
12 A 329 312 0.01      
13 A 255 242 25.07      
14 B 3576 3390 0.56      
15 B 3462 3282 1.38      
16 B 3179 3014 43.59      
17 B 1747 1657 45.39      
18 B 1432 1358 1.89      
19 B 1173 1112 2.97      
20 B 1155 1095 40.20      
21 B 783 743 24.00      
22 B 654 620 474.34      
23 B 340 323 30.70      
24 B 215 204 170.18      

Unscaled Zero Point Vibrational Energy (zpe) 18963.3 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 17977.2 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=FULL/3-21G*
ABC
1.42009 0.12913 0.12011

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.318 0.594 0.039
C2 -0.318 -0.594 0.039
N3 -0.318 1.873 -0.100
N4 0.318 -1.873 -0.100
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 2.568 0.580
H10 0.013 -2.568 0.580

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.34851.43482.47131.08872.11862.06792.62782.07263.2225
C21.34852.47131.43482.11861.08872.62782.06793.22252.0726
N31.43482.47133.79942.12662.73891.02034.04711.01934.5044
N42.47131.43483.79942.73892.12664.04711.02034.50441.0193
H51.08872.11862.12662.73893.08682.99312.46622.45543.5346
H62.11861.08872.73892.12663.08682.46622.99313.53462.4554
H72.06792.62781.02034.04712.99312.46624.51571.68814.6492
H82.62782.06794.04711.02032.46622.99314.51574.64921.6881
H92.07263.22251.01934.50442.45543.53461.68814.64925.1352
H103.22252.07264.50441.01933.53462.45544.64921.68815.1352

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 113.692 C1 N3 H9 114.182
C2 C1 N3 125.189 C2 C1 H5 120.370
C2 N4 H8 113.692 C2 N4 H10 114.182
N3 C1 H5 114.160 N4 C2 H6 114.160
H7 N3 H9 111.722 H8 N4 H10 111.722
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability