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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: QCISD(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 QCISD(T)/cc-pVTZ
 hartrees
Energy at 0K-188.982360
Energy at 298.15K 
HF Energy-188.163057
Nuclear repulsion energy117.326058
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 QCISD(T)/cc-pVTZ
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 3597 3412        
2 A 3503 3323        
3 A 3156 2994        
4 A 1747 1658        
5 A 1644 1559        
6 A 1331 1263        
7 A 1287 1221        
8 A 1040 986        
9 A 932 884        
10 A 846 802        
11 A 546 518        
12 A 310 294        
13 A 243 230        
14 B 3597 3412        
15 B 3502 3322        
16 B 3157 2995        
17 B 1652 1567        
18 B 1392 1320        
19 B 1175 1114        
20 B 1131 1073        
21 B 822 780        
22 B 763 723        
23 B 333 316        
24 B 242 230        

Unscaled Zero Point Vibrational Energy (zpe) 18972.5 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 17997.3 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 QCISD(T)/cc-pVTZ
ABC
1.42463 0.13205 0.12278

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(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 1.857 -0.112
N4 0.316 -1.857 -0.112
H5 1.402 0.629 0.031
H6 -1.402 -0.629 0.031
H7 -1.323 1.767 -0.040
H8 1.323 -1.767 -0.040
H9 -0.010 2.500 0.607
H10 0.010 -2.500 0.607

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.34081.42212.45171.08602.10762.01852.56452.02083.1596
C21.34082.45171.42212.10761.08602.56452.01853.15962.0208
N31.42212.45173.76662.11622.71641.01313.97741.01284.4279
N42.45171.42213.76662.71642.11623.97741.01314.42791.0128
H51.08602.10762.11622.71643.07332.95332.39842.41323.4736
H62.10761.08602.71642.11623.07332.39842.95333.47362.4132
H72.01852.56451.01313.97742.95332.39844.41411.63754.5168
H82.56452.01853.97741.01312.39842.95334.41414.51681.6375
H92.02083.15961.01284.42792.41323.47361.63754.51685.0010
H103.15962.02084.42791.01283.47362.41324.51681.63755.0010

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 125.062 C1 C2 H6 120.192
C1 N3 H7 110.850 C1 N3 H9 111.064
C2 C1 N3 125.062 C2 C1 H5 120.192
C2 N4 H8 110.850 C2 N4 H10 111.064
N3 C1 H5 114.408 N4 C2 H6 114.408
H7 N3 H9 107.857 H8 N4 H10 107.857
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability