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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: MP3=FULL/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP3=FULL/cc-pVDZ
 hartrees
Energy at 0K-188.761429
Energy at 298.15K 
HF Energy-188.105645
Nuclear repulsion energy116.897111
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 MP3=FULL/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A 3637 3420 0.61      
2 A 3546 3334 1.21      
3 A 3206 3014 0.01      
4 A 1806 1699 0.03      
5 A 1658 1559 22.64      
6 A 1345 1265 0.74      
7 A 1312 1234 0.12      
8 A 1067 1003 2.09      
9 A 955 898 74.28      
10 A 898 844 76.47      
11 A 558 524 0.43      
12 A 314 295 0.32      
13 A 256 241 14.76      
14 B 3637 3420 0.84      
15 B 3544 3333 0.09      
16 B 3206 3015 46.02      
17 B 1667 1568 35.83      
18 B 1409 1325 11.40      
19 B 1206 1134 68.79      
20 B 1150 1081 0.28      
21 B 864 813 354.68      
22 B 787 740 47.90      
23 B 341 320 35.74      
24 B 256 241 85.06      

Unscaled Zero Point Vibrational Energy (zpe) 19311.9 cm-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 18159.0 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 MP3=FULL/cc-pVDZ
ABC
1.40914 0.13121 0.12205

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pVDZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.316 0.595 0.025
C2 -0.316 -0.595 0.025
N3 -0.316 1.864 -0.112
N4 0.316 -1.864 -0.112
H5 1.412 0.635 0.022
H6 -1.412 -0.635 0.022
H7 -1.326 1.763 -0.020
H8 1.326 -1.763 -0.020
H9 -0.016 2.488 0.637
H10 0.016 -2.488 0.637

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.34661.42482.46261.09712.12092.01602.56522.01713.1567
C21.34662.46261.42482.12091.09712.56522.01603.15672.0171
N31.42482.46263.78162.12512.73241.01973.98261.02024.4283
N42.46261.42483.78162.73242.12513.98261.01974.42831.0202
H51.09712.12092.12512.73243.09692.96222.39972.41853.4754
H62.12091.09712.73242.12513.09692.39972.96223.47542.4185
H72.01602.56521.01973.98262.96222.39974.41221.63584.5054
H82.56522.01603.98261.01972.39972.96224.41224.50541.6358
H92.01713.15671.02024.42832.41853.47541.63584.50544.9751
H103.15672.01714.42831.02023.47542.41854.50541.63584.9751

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 125.365 C1 C2 H6 120.097
C1 N3 H7 110.010 C1 N3 H9 110.075
C2 C1 N3 125.365 C2 C1 H5 120.097
C2 N4 H8 110.010 C2 N4 H10 110.075
N3 C1 H5 114.217 N4 C2 H6 114.217
H7 N3 H9 106.620 H8 N4 H10 106.620
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability