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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: MP2/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-188.419862
Energy at 298.15K 
HF Energy-188.034995
Nuclear repulsion energy115.210373
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/LANL2DZ
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 3691 3555 2.91      
2 A 3556 3425 0.62      
3 A 3173 3055 0.14      
4 A 1716 1653 5.33      
5 A 1683 1621 12.25      
6 A 1345 1295 0.19      
7 A 1272 1225 0.65      
8 A 1010 972 0.94      
9 A 920 886 90.23      
10 A 622 599 391.10      
11 A 541 521 13.12      
12 A 320 308 1.70      
13 A 235 227 35.24      
14 B 3691 3555 7.44      
15 B 3555 3423 13.28      
16 B 3178 3060 65.59      
17 B 1709 1646 88.22      
18 B 1385 1334 2.87      
19 B 1172 1129 121.53      
20 B 1118 1077 5.65      
21 B 740 712 25.43      
22 B 562 541 391.29      
23 B 323 311 16.70      
24 B 196 189 163.96      

Unscaled Zero Point Vibrational Energy (zpe) 18855.2 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 18159.4 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/LANL2DZ
ABC
1.39186 0.12688 0.11787

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.326 0.605 0.057
C2 -0.326 -0.605 0.057
N3 -0.326 1.882 -0.098
N4 0.326 -1.882 -0.098
H5 1.421 0.651 0.059
H6 -1.421 -0.651 0.059
H7 -1.336 1.860 -0.232
H8 1.336 -1.860 -0.232
H9 -0.007 2.634 0.511
H10 0.007 -2.634 0.511

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.37371.44292.49181.09552.15082.10302.67932.10623.2859
C21.37372.49181.44292.15081.09552.67932.10303.28592.1062
N31.44292.49183.82092.14302.76391.01924.09721.01854.5696
N42.49181.44293.82092.76392.14304.09721.01924.56961.0185
H51.09552.15082.14302.76393.12493.02442.52902.48523.6045
H62.15081.09552.76392.14303.12492.52903.02443.60452.4852
H72.10302.67931.01924.09723.02442.52904.58051.70814.7491
H82.67932.10304.09721.01922.52903.02444.58054.74911.7081
H92.10623.28591.01854.56962.48523.60451.70814.74915.2685
H103.28592.10624.56961.01853.60452.48524.74911.70815.2685

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 124.406 C1 C2 H6 120.742
C1 N3 H7 116.268 C1 N3 H9 116.612
C2 C1 N3 124.406 C2 C1 H5 120.742
C2 N4 H8 116.268 C2 N4 H10 116.612
N3 C1 H5 114.484 N4 C2 H6 114.484
H7 N3 H9 113.915 H8 N4 H10 113.915
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability