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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: MP2/CEP-31G

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/CEP-31G
 hartrees
Energy at 0K-34.058110
Energy at 298.15K 
HF Energy-33.701289
Nuclear repulsion energy64.911994
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/CEP-31G
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 3701 3576 1.73      
2 A 3563 3443 0.55      
3 A 3170 3063 0.01      
4 A 1714 1656 4.66      
5 A 1669 1613 15.22      
6 A 1320 1275 0.41      
7 A 1265 1222 0.96      
8 A 1005 971 0.79      
9 A 904 873 108.89      
10 A 625 604 399.63      
11 A 529 511 13.98      
12 A 314 303 1.88      
13 A 227 219 34.83      
14 B 3701 3576 3.50      
15 B 3561 3441 7.12      
16 B 3174 3067 75.95      
17 B 1704 1646 85.57      
18 B 1373 1326 3.11      
19 B 1165 1126 126.25      
20 B 1102 1065 2.85      
21 B 721 697 22.83      
22 B 562 543 426.51      
23 B 315 304 18.40      
24 B 191 184 156.21      

Unscaled Zero Point Vibrational Energy (zpe) 18785.7 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 18152.6 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/CEP-31G
ABC
1.35813 0.12475 0.11576

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.333 0.614 0.059
C2 -0.333 -0.614 0.059
N3 -0.333 1.898 -0.101
N4 0.333 -1.898 -0.101
H5 1.433 0.666 0.055
H6 -1.433 -0.666 0.055
H7 -1.350 1.868 -0.208
H8 1.350 -1.868 -0.208
H9 -0.005 2.656 0.502
H10 0.005 -2.656 0.502

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.39671.45462.51701.10172.18062.11512.69552.11653.3161
C21.39672.51701.45462.18061.10172.69552.11513.31612.1165
N31.45462.51703.85352.15872.79401.02344.12571.02254.6058
N42.51701.45463.85352.79402.15874.12571.02344.60581.0225
H51.10172.18062.15872.79403.16013.04292.54832.49573.6430
H62.18061.10172.79402.15873.16012.54833.04293.64302.4957
H72.11512.69551.02344.12573.04292.54834.60901.71314.7752
H82.69552.11514.12571.02342.54833.04294.60904.77521.7131
H92.11653.31611.02254.60582.49573.64301.71314.77525.3118
H103.31612.11654.60581.02253.64302.49574.77521.71315.3118

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 123.936 C1 C2 H6 121.119
C1 N3 H7 116.111 C1 N3 H9 116.302
C2 C1 N3 123.936 C2 C1 H5 121.119
C2 N4 H8 116.111 C2 N4 H10 116.302
N3 C1 H5 114.529 N4 C2 H6 114.529
H7 N3 H9 113.722 H8 N4 H10 113.722
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability