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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-188.763983
Energy at 298.15K 
HF Energy-188.108510
Nuclear repulsion energy117.398206
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 MP3/6-31+G**
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 3725 3466 2.28      
2 A 3623 3371 0.92      
3 A 3252 3026 0.06      
4 A 1810 1685 0.28      
5 A 1700 1581 28.94      
6 A 1372 1276 0.45      
7 A 1312 1221 0.01      
8 A 1062 988 0.67      
9 A 942 876 86.04      
10 A 845 786 150.70      
11 A 560 521 1.51      
12 A 309 287 2.98      
13 A 239 223 17.98      
14 B 3725 3466 7.88      
15 B 3622 3370 4.71      
16 B 3254 3028 45.42      
17 B 1709 1590 68.00      
18 B 1429 1330 7.66      
19 B 1202 1119 100.62      
20 B 1155 1075 0.27      
21 B 820 763 283.63      
22 B 762 709 102.68      
23 B 333 310 23.39      
24 B 236 219 109.21      

Unscaled Zero Point Vibrational Energy (zpe) 19497.0 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 18142.0 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 MP3/6-31+G**
ABC
1.42972 0.13221 0.12285

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.317 0.590 0.034
C2 -0.317 -0.590 0.034
N3 -0.317 1.853 -0.108
N4 0.317 -1.853 -0.108
H5 1.400 0.635 0.031
H6 -1.400 -0.635 0.031
H7 -1.324 1.781 -0.071
H8 1.324 -1.781 -0.071
H9 -0.008 2.517 0.588
H10 0.008 -2.517 0.588

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.33941.42092.44691.08352.10942.03152.57842.03163.1709
C21.33942.44691.42092.10941.08352.57842.03153.17092.0316
N31.42092.44693.76012.10962.71721.01033.98831.01024.4371
N42.44691.42093.76012.71722.10963.98831.01034.43711.0102
H51.08352.10942.10962.71723.07462.95742.42012.41543.4908
H62.10941.08352.71722.10963.07462.42012.95743.49082.4154
H72.03152.57841.01033.98832.95742.42014.43981.64574.5484
H82.57842.03153.98831.01032.42012.95744.43984.54841.6457
H92.03163.17091.01024.43712.41543.49081.64574.54845.0341
H103.17092.03164.43711.01023.49082.41544.54841.64575.0341

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 124.840 C1 C2 H6 120.698
C1 N3 H7 112.252 C1 N3 H9 112.272
C2 C1 N3 124.840 C2 C1 H5 120.698
C2 N4 H8 112.252 C2 N4 H10 112.272
N3 C1 H5 114.113 N4 C2 H6 114.113
H7 N3 H9 109.074 H8 N4 H10 109.074
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability