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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: MP3=FULL/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-189.030673
Energy at 298.15K 
HF Energy-188.172225
Nuclear repulsion energy117.972223
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/Def2TZVPP
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 3675 3675 2.83      
2 A 3585 3585 1.32      
3 A 3204 3204 0.04      
4 A 1797 1797 0.21      
5 A 1673 1673 22.10      
6 A 1364 1364 0.55      
7 A 1307 1307 0.05      
8 A 1056 1056 0.60      
9 A 962 962 68.81      
10 A 835 835 118.70      
11 A 559 559 1.23      
12 A 318 318 2.56      
13 A 243 243 14.75      
14 B 3674 3674 8.23      
15 B 3584 3584 5.99      
16 B 3207 3207 38.24      
17 B 1681 1681 48.09      
18 B 1419 1419 9.33      
19 B 1193 1193 93.43      
20 B 1151 1151 0.18      
21 B 847 847 130.86      
22 B 767 767 246.72      
23 B 337 337 29.00      
24 B 243 243 97.50      

Unscaled Zero Point Vibrational Energy (zpe) 19340.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19340.2 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 MP3=FULL/Def2TZVPP
ABC
1.44867 0.13337 0.12398

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/Def2TZVPP

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.314 0.586 0.027
C2 -0.314 -0.586 0.027
N3 -0.314 1.847 -0.106
N4 0.314 -1.847 -0.106
H5 1.394 0.624 0.026
H6 -1.394 -0.624 0.026
H7 -1.316 1.770 -0.045
H8 1.316 -1.770 -0.045
H9 -0.001 2.495 0.597
H10 0.001 -2.495 0.597

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.33051.41472.43681.08012.09332.01622.56192.01693.1495
C21.33052.43681.41472.09331.08012.56192.01623.14952.0169
N31.41472.43683.74682.10482.69941.00633.96811.00614.4097
N42.43681.41473.74682.69942.10483.96811.00634.40971.0061
H51.08012.09332.10482.69943.05392.94312.39672.40243.4634
H62.09331.08012.69942.10483.05392.39672.94313.46342.4024
H72.01622.56191.00633.96812.94312.39674.41191.63334.5102
H82.56192.01623.96811.00632.39672.94314.41194.51021.6333
H92.01693.14951.00614.40972.40243.46341.63334.51024.9903
H103.14952.01694.40971.00613.46342.40244.51021.63334.9903

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 125.127 C1 C2 H6 120.182
C1 N3 H7 111.655 C1 N3 H9 111.735
C2 C1 N3 125.127 C2 C1 H5 120.182
C2 N4 H8 111.655 C2 N4 H10 111.735
N3 C1 H5 114.395 N4 C2 H6 114.395
H7 N3 H9 108.506 H8 N4 H10 108.506
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability