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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: MP2=FULL/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP2=FULL/Def2TZVPP
 hartrees
Energy at 0K-189.001102
Energy at 298.15K 
HF Energy-188.171727
Nuclear repulsion energy117.908868
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 MP2=FULL/Def2TZVPP
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 3652 3652 4.01      
2 A 3547 3547 1.56      
3 A 3194 3194 0.08      
4 A 1751 1751 0.19      
5 A 1645 1645 20.98      
6 A 1344 1344 0.56      
7 A 1292 1292 0.01      
8 A 1045 1045 0.63      
9 A 944 944 70.36      
10 A 813 813 122.28      
11 A 554 554 1.47      
12 A 324 324 2.36      
13 A 246 246 16.31      
14 B 3652 3652 12.19      
15 B 3545 3545 6.73      
16 B 3196 3196 36.10      
17 B 1652 1652 46.13      
18 B 1398 1398 9.93      
19 B 1192 1192 96.22      
20 B 1133 1133 0.71      
21 B 817 817 127.82      
22 B 748 748 254.91      
23 B 342 342 37.42      
24 B 248 248 93.40      

Unscaled Zero Point Vibrational Energy (zpe) 19136.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19136.4 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 MP2=FULL/Def2TZVPP
ABC
1.44120 0.13344 0.12401

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/Def2TZVPP

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.315 0.590 0.035
C2 -0.315 -0.590 0.035
N3 -0.315 1.844 -0.110
N4 0.315 -1.844 -0.110
H5 1.396 0.626 0.036
H6 -1.396 -0.626 0.036
H7 -1.319 1.768 -0.055
H8 1.319 -1.768 -0.055
H9 -0.004 2.506 0.584
H10 0.004 -2.506 0.584

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.33651.41122.43821.08142.09812.01662.56402.01933.1596
C21.33652.43821.41122.09811.08142.56402.01663.15962.0193
N31.41122.43823.74192.10492.70031.00923.96481.00884.4172
N42.43821.41123.74192.70032.10493.96481.00924.41721.0088
H51.08142.09812.10492.70033.05892.94672.39652.40723.4711
H62.09811.08142.70032.10493.05892.39652.94673.47112.4072
H72.01662.56401.00923.96482.94672.39654.41171.63884.5196
H82.56402.01663.96481.00922.39652.94674.41174.51961.6388
H92.01933.15961.00884.41722.40723.47111.63884.51965.0126
H103.15962.01934.41721.00883.47112.40724.51961.63885.0126

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 125.057 C1 C2 H6 120.018
C1 N3 H7 111.771 C1 N3 H9 112.036
C2 C1 N3 125.057 C2 C1 H5 120.018
C2 N4 H8 111.771 C2 N4 H10 112.036
N3 C1 H5 114.578 N4 C2 H6 114.578
H7 N3 H9 108.598 H8 N4 H10 108.598
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability