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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: CCSD(T)/6-311+G(3df,2p)

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)/6-311+G(3df,2p)
 hartrees
Energy at 0K-188.977389
Energy at 298.15K 
HF Energy-188.162307
Nuclear repulsion energy117.323478
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)/6-311+G(3df,2p)
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 3617 3570        
2 A 3521 3475        
3 A 3153 3111        
4 A 1744 1721        
5 A 1646 1624        
6 A 1331 1313        
7 A 1282 1265        
8 A 1032 1019        
9 A 927 914        
10 A 809 799        
11 A 547 540        
12 A 309 305        
13 A 237 233        
14 B 3617 3569        
15 B 3520 3474        
16 B 3155 3113        
17 B 1654 1633        
18 B 1390 1372        
19 B 1172 1157        
20 B 1125 1110        
21 B 806 796        
22 B 746 736        
23 B 330 326        
24 B 241 237        

Unscaled Zero Point Vibrational Energy (zpe) 18953.8 cm-1
Scaled (by 0.9869) Zero Point Vibrational Energy (zpe) 18705.5 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)/6-311+G(3df,2p)
ABC
1.42734 0.13214 0.12276

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-311+G(3df,2p)

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.317 0.591 0.032
C2 -0.317 -0.591 0.032
N3 -0.317 1.854 -0.109
N4 0.317 -1.854 -0.109
H5 1.403 0.633 0.032
H6 -1.403 -0.633 0.032
H7 -1.325 1.781 -0.046
H8 1.325 -1.781 -0.046
H9 0.003 2.518 0.585
H10 -0.003 -2.518 0.585

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.34081.42002.44861.08722.11082.02952.57842.02953.1741
C21.34082.44861.42002.11081.08722.57842.02953.17412.0295
N31.42002.44863.76112.11402.71711.01333.98871.01304.4379
N42.44861.42003.76112.71712.11403.98871.01334.43791.0130
H51.08722.11082.11402.71713.07862.96132.41612.41253.4949
H62.11081.08722.71712.11403.07862.41612.96133.49492.4125
H72.02952.57841.01333.98872.96132.41614.43981.64544.5418
H82.57842.02953.98871.01332.41612.96134.43984.54181.6454
H92.02953.17411.01304.43792.41253.49491.64544.54185.0368
H103.17412.02954.43791.01303.49492.41254.54181.64545.0368

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 124.954 C1 C2 H6 120.413
C1 N3 H7 111.959 C1 N3 H9 111.977
C2 C1 N3 124.954 C2 C1 H5 120.413
C2 N4 H8 111.959 C2 N4 H10 111.977
N3 C1 H5 114.300 N4 C2 H6 114.300
H7 N3 H9 108.595 H8 N4 H10 108.595
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability