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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-188.789306
Energy at 298.15K 
HF Energy-188.140129
Nuclear repulsion energy117.345781
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 MP2/6-311G**
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 3650 3468 1.53      
2 A 3546 3369 1.33      
3 A 3186 3028 0.01      
4 A 1752 1665 0.01      
5 A 1638 1556 25.77      
6 A 1335 1269 0.55      
7 A 1298 1234 0.04      
8 A 1052 1000 1.80      
9 A 932 885 94.16      
10 A 862 819 105.44      
11 A 555 528 0.83      
12 A 319 303 0.92      
13 A 249 237 16.73      
14 B 3649 3468 3.22      
15 B 3544 3368 1.47      
16 B 3188 3029 45.29      
17 B 1648 1566 49.64      
18 B 1398 1328 8.36      
19 B 1201 1141 76.33      
20 B 1138 1081 0.59      
21 B 819 778 398.22      
22 B 757 720 29.57      
23 B 339 322 33.71      
24 B 249 237 92.28      

Unscaled Zero Point Vibrational Energy (zpe) 19152.2 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 18198.4 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 MP2/6-311G**
ABC
1.42198 0.13221 0.12291

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.316 0.594 0.037
C2 -0.316 -0.594 0.037
N3 -0.316 1.854 -0.115
N4 0.316 -1.854 -0.115
H5 1.404 0.633 0.034
H6 -1.404 -0.633 0.034
H7 -1.324 1.765 -0.049
H8 1.324 -1.765 -0.049
H9 -0.009 2.508 0.597
H10 0.009 -2.508 0.597

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.34471.41772.45201.08892.11272.01722.56652.02063.1662
C21.34472.45201.41772.11271.08892.56652.01723.16622.0206
N31.41772.45203.76092.11412.71891.01423.97361.01384.4309
N42.45201.41773.76092.71892.11413.97361.01424.43091.0138
H51.08892.11272.11412.71893.08072.95462.40142.41363.4826
H62.11271.08892.71892.11413.08072.40142.95463.48262.4136
H72.01722.56651.01423.97362.95462.40144.41301.64244.5222
H82.56652.01723.97361.01422.40142.95464.41304.52221.6424
H92.02063.16621.01384.43092.41363.48261.64244.52225.0153
H103.16622.02064.43091.01383.48262.41364.52221.64245.0153

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 125.128 C1 C2 H6 120.117
C1 N3 H7 110.995 C1 N3 H9 111.316
C2 C1 N3 125.128 C2 C1 H5 120.117
C2 N4 H8 110.995 C2 N4 H10 111.316
N3 C1 H5 114.358 N4 C2 H6 114.358
H7 N3 H9 108.168 H8 N4 H10 108.168
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability