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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: CCSD(T)/cc-pVTZ

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-pVTZ
 hartrees
Energy at 0K-188.981779
Energy at 298.15K 
HF Energy-188.163105
Nuclear repulsion energy117.341374
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-pVTZ
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 3599 3509        
2 A 3505 3417        
3 A 3157 3078        
4 A 1749 1705        
5 A 1644 1603        
6 A 1332 1298        
7 A 1288 1256        
8 A 1040 1014        
9 A 933 909        
10 A 845 823        
11 A 546 533        
12 A 310 302        
13 A 242 236        
14 B 3599 3508        
15 B 3504 3415        
16 B 3159 3079        
17 B 1653 1611        
18 B 1393 1358        
19 B 1176 1146        
20 B 1131 1103        
21 B 822 801        
22 B 762 743        
23 B 333 325        
24 B 242 236        

Unscaled Zero Point Vibrational Energy (zpe) 18980.7 cm-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 18502.4 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)/cc-pVTZ
ABC
1.42558 0.13207 0.12280

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.316 0.591 0.031
C2 -0.316 -0.591 0.031
N3 -0.316 1.856 -0.112
N4 0.316 -1.856 -0.112
H5 1.402 0.630 0.031
H6 -1.402 -0.630 0.031
H7 -1.323 1.767 -0.039
H8 1.323 -1.767 -0.039
H9 -0.009 2.501 0.606
H10 0.009 -2.501 0.606

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.34071.42182.45151.08592.10762.01832.56462.02083.1599
C21.34072.45151.42182.10761.08592.56462.01833.15992.0208
N31.42182.45153.76612.11552.71661.01293.97731.01274.4278
N42.45151.42183.76612.71662.11553.97731.01294.42781.0127
H51.08592.10762.11552.71663.07322.95272.39922.41233.4746
H62.10761.08592.71662.11553.07322.39922.95273.47462.4123
H72.01832.56461.01293.97732.95272.39924.41411.63764.5168
H82.56462.01833.97731.01292.39922.95274.41414.51681.6376
H92.02083.15991.01274.42782.41233.47461.63764.51685.0016
H103.15992.02084.42781.01273.47462.41234.51681.63765.0016

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 125.076 C1 C2 H6 120.213
C1 N3 H7 110.870 C1 N3 H9 111.101
C2 C1 N3 125.076 C2 C1 H5 120.213
C2 N4 H8 110.870 C2 N4 H10 111.101
N3 C1 H5 114.375 N4 C2 H6 114.375
H7 N3 H9 107.891 H8 N4 H10 107.891
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability