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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: CCSD(T)/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 CCSD(T)/cc-pVDZ
 hartrees
Energy at 0K-188.780195
Energy at 298.15K 
HF Energy-188.103907
Nuclear repulsion energy116.380077
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 CCSD(T)/cc-pVDZ
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 3567 3492        
2 A 3472 3398        
3 A 3156 3089        
4 A 1756 1719        
5 A 1635 1600        
6 A 1321 1293        
7 A 1293 1265        
8 A 1052 1030        
9 A 928 908        
10 A 894 875        
11 A 546 534        
12 A 306 299        
13 A 254 249        
14 B 3567 3491        
15 B 3470 3397        
16 B 3156 3089        
17 B 1644 1609        
18 B 1388 1359        
19 B 1186 1161        
20 B 1134 1110        
21 B 857 839        
22 B 755 739        
23 B 336 329        
24 B 254 249        

Unscaled Zero Point Vibrational Energy (zpe) 18963.1 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 18561.1 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 CCSD(T)/cc-pVDZ
ABC
1.39058 0.13015 0.12108

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVDZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.318 0.599 0.029
C2 -0.318 -0.599 0.029
N3 -0.318 1.872 -0.118
N4 0.318 -1.872 -0.118
H5 1.419 0.640 0.027
H6 -1.419 -0.640 0.027
H7 -1.332 1.761 -0.021
H8 1.332 -1.761 -0.021
H9 -0.024 2.494 0.642
H10 0.024 -2.494 0.642

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.35571.43052.47471.10152.13322.01932.56942.02163.1670
C21.35572.47471.43052.13321.10152.56942.01933.16702.0216
N31.43052.47473.79702.13352.74651.02493.99151.02544.4449
N42.47471.43053.79702.74652.13353.99151.02494.44491.0254
H51.10152.13322.13352.74653.11292.97082.40402.42813.4858
H62.13321.10152.74652.13353.11292.40402.97083.48582.4281
H72.01932.56941.02493.99152.97082.40404.41711.63964.5157
H82.56942.01933.99151.02492.40402.97084.41714.51571.6396
H92.02163.16701.02544.44492.42813.48581.63964.51574.9892
H103.16702.02164.44491.02543.48582.42814.51571.63964.9892

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 125.281 C1 C2 H6 120.142
C1 N3 H7 109.540 C1 N3 H9 109.702
C2 C1 N3 125.281 C2 C1 H5 120.142
C2 N4 H8 109.540 C2 N4 H10 109.702
N3 C1 H5 114.215 N4 C2 H6 114.215
H7 N3 H9 106.206 H8 N4 H10 106.206
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability