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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: CCSD(T)=FULL/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)=FULL/cc-pVDZ
 hartrees
Energy at 0K-188.789450
Energy at 298.15K 
HF Energy-188.104201
Nuclear repulsion energy116.468160
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)=FULL/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 3573 3441        
2 A 3477 3349        
3 A 3161 3045        
4 A 1759 1694        
5 A 1637 1577        
6 A 1322 1273        
7 A 1294 1246        
8 A 1052 1014        
9 A 929 895        
10 A 893 860        
11 A 547 527        
12 A 306 294        
13 A 253 244        
14 B 3573 3441        
15 B 3475 3347        
16 B 3161 3045        
17 B 1646 1586        
18 B 1389 1338        
19 B 1189 1145        
20 B 1135 1093        
21 B 855 824        
22 B 757 729        
23 B 336 323        
24 B 251 242        

Unscaled Zero Point Vibrational Energy (zpe) 18985.1 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 18286.4 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 CCSD(T)=FULL/cc-pVDZ
ABC
1.39357 0.13032 0.12125

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.318 0.598 0.029
C2 -0.318 -0.598 0.029
N3 -0.318 1.870 -0.117
N4 0.318 -1.870 -0.117
H5 1.417 0.640 0.027
H6 -1.417 -0.640 0.027
H7 -1.331 1.761 -0.021
H8 1.331 -1.761 -0.021
H9 -0.023 2.494 0.641
H10 0.023 -2.494 0.641

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.35471.42922.47301.10052.13142.01832.56872.02053.1657
C21.35472.47301.42922.13141.10052.56872.01833.16572.0205
N31.42922.47303.79412.13162.74451.02413.98951.02454.4424
N42.47301.42923.79412.74452.13163.98951.02414.44241.0245
H51.10052.13142.13162.74453.11012.96882.40342.42613.4844
H62.13141.10052.74452.13163.11012.40342.96883.48442.4261
H72.01832.56871.02413.98952.96882.40344.41571.63894.5141
H82.56872.01833.98951.02412.40342.96884.41574.51411.6389
H92.02053.16571.02454.44242.42613.48441.63894.51414.9877
H103.16572.02054.44241.02453.48442.42614.51411.63894.9877

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 125.303 C1 C2 H6 120.126
C1 N3 H7 109.605 C1 N3 H9 109.763
C2 C1 N3 125.303 C2 C1 H5 120.126
C2 N4 H8 109.605 C2 N4 H10 109.763
N3 C1 H5 114.212 N4 C2 H6 114.212
H7 N3 H9 106.260 H8 N4 H10 106.260
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability