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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: MP3=FULL/6-31G**

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/6-31G**
 hartrees
Energy at 0K-188.765304
Energy at 298.15K 
HF Energy-188.099836
Nuclear repulsion energy117.646228
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/6-31G**
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 3718 3718 0.60      
2 A 3619 3619 1.24      
3 A 3255 3255 0.08      
4 A 1831 1831 0.02      
5 A 1702 1702 27.57      
6 A 1380 1380 0.67      
7 A 1325 1325 0.10      
8 A 1073 1073 1.50      
9 A 966 966 58.84      
10 A 873 873 137.57      
11 A 564 564 0.73      
12 A 318 318 0.08      
13 A 250 250 18.66      
14 B 3718 3718 1.35      
15 B 3617 3617 0.10      
16 B 3256 3256 47.87      
17 B 1712 1712 49.06      
18 B 1440 1440 9.11      
19 B 1217 1217 66.88      
20 B 1164 1164 0.12      
21 B 837 837 337.45      
22 B 775 775 96.76      
23 B 341 341 31.89      
24 B 248 248 99.96      

Unscaled Zero Point Vibrational Energy (zpe) 19598.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19598.9 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/6-31G**
ABC
1.43447 0.13273 0.12341

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.316 0.589 0.029
C2 -0.316 -0.589 0.029
N3 -0.316 1.852 -0.108
N4 0.316 -1.852 -0.108
H5 1.397 0.632 0.026
H6 -1.397 -0.632 0.026
H7 -1.320 1.766 -0.052
H8 1.320 -1.766 -0.052
H9 -0.014 2.494 0.610
H10 0.014 -2.494 0.610

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.33601.41852.44411.08262.10342.01692.56122.01943.1517
C21.33602.44411.41852.10341.08262.56122.01693.15172.0194
N31.41852.44413.75672.10722.71221.00973.97061.00994.4171
N42.44411.41853.75672.71222.10723.97061.00974.41711.0099
H51.08262.10342.10722.71223.06722.94562.40032.40873.4679
H62.10341.08262.71222.10723.06722.40032.94563.46792.4087
H72.01692.56121.00973.97062.94562.40034.40961.63524.5130
H82.56122.01693.97061.00972.40032.94564.40964.51301.6352
H92.01943.15171.00994.41712.40873.46791.63524.51304.9884
H103.15172.01944.41711.00993.46792.40874.51301.63524.9884

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 125.055 C1 C2 H6 120.484
C1 N3 H7 111.210 C1 N3 H9 111.416
C2 C1 N3 125.055 C2 C1 H5 120.484
C2 N4 H8 111.210 C2 N4 H10 111.416
N3 C1 H5 114.141 N4 C2 H6 114.141
H7 N3 H9 108.131 H8 N4 H10 108.131
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability