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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: MP2/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP2/6-311+G(3df,2p)
 hartrees
Energy at 0K-188.915066
Energy at 298.15K 
HF Energy-188.162877
Nuclear repulsion energy117.723434
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 MP2/6-311+G(3df,2p)
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 3662 3454 4.53      
2 A 3553 3352 0.88      
3 A 3187 3007 0.14      
4 A 1746 1647 0.11      
5 A 1642 1549 20.42      
6 A 1336 1260 0.32      
7 A 1286 1213 0.00      
8 A 1038 979 0.21      
9 A 936 883 71.14      
10 A 783 738 129.40      
11 A 553 522 2.04      
12 A 323 305 3.28      
13 A 243 229 15.68      
14 B 3661 3454 18.31      
15 B 3552 3351 8.98      
16 B 3190 3009 34.66      
17 B 1650 1556 55.05      
18 B 1391 1312 9.66      
19 B 1190 1122 115.95      
20 B 1123 1060 0.95      
21 B 809 764 73.24      
22 B 728 687 265.79      
23 B 339 320 33.16      
24 B 248 234 94.76      

Unscaled Zero Point Vibrational Energy (zpe) 19082.9 cm-1
Scaled (by 0.9434) Zero Point Vibrational Energy (zpe) 18002.8 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 MP2/6-311+G(3df,2p)
ABC
1.43765 0.13313 0.12365

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311+G(3df,2p)

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.315 0.590 0.036
C2 -0.315 -0.590 0.036
N3 -0.315 1.845 -0.109
N4 0.315 -1.845 -0.109
H5 1.400 0.630 0.037
H6 -1.400 -0.630 0.037
H7 -1.323 1.780 -0.063
H8 1.323 -1.780 -0.063
H9 0.004 2.522 0.570
H10 -0.004 -2.522 0.570

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.33851.41162.43951.08492.10452.02742.57762.02843.1741
C21.33852.43951.41162.10451.08492.57762.02743.17412.0284
N31.41162.43953.74322.10682.70551.01133.97811.01094.4305
N42.43951.41163.74322.70552.10683.97811.01134.43051.0109
H51.08492.10452.10682.70553.06922.95762.41272.41133.4910
H62.10451.08492.70552.10683.06922.41272.95763.49102.4113
H72.02742.57761.01133.97812.95762.41274.43591.64744.5443
H82.57762.02743.97811.01132.41272.95764.43594.54431.6474
H92.02843.17411.01094.43052.41133.49101.64744.54435.0445
H103.17412.02844.43051.01093.49102.41134.54431.64745.0445

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 124.993 C1 C2 H6 120.184
C1 N3 H7 112.554 C1 N3 H9 112.673
C2 C1 N3 124.993 C2 C1 H5 120.184
C2 N4 H8 112.554 C2 N4 H10 112.673
N3 C1 H5 114.476 N4 C2 H6 114.476
H7 N3 H9 109.112 H8 N4 H10 109.112
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability