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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-188.919995
Energy at 298.15K 
HF Energy-188.163653
Nuclear repulsion energy117.720261
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/cc-pVTZ
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 3643 3459 3.22      
2 A 3537 3358 1.27      
3 A 3193 3031 0.04      
4 A 1751 1663 0.05      
5 A 1640 1557 21.29      
6 A 1336 1269 0.70      
7 A 1292 1227 0.03      
8 A 1046 993 0.99      
9 A 942 894 73.96      
10 A 829 787 111.19      
11 A 553 525 1.12      
12 A 323 307 1.48      
13 A 248 236 15.73      
14 B 3642 3458 8.61      
15 B 3535 3357 4.69      
16 B 3194 3033 38.19      
17 B 1649 1565 44.87      
18 B 1394 1323 10.34      
19 B 1193 1133 84.69      
20 B 1131 1074 0.75      
21 B 818 777 182.44      
22 B 760 721 211.04      
23 B 342 325 37.79      
24 B 249 237 89.29      

Unscaled Zero Point Vibrational Energy (zpe) 19118.6 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 18153.1 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/cc-pVTZ
ABC
1.43456 0.13301 0.12365

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVTZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.315 0.591 0.034
C2 -0.315 -0.591 0.034
N3 -0.315 1.848 -0.112
N4 0.315 -1.848 -0.112
H5 1.398 0.627 0.036
H6 -1.398 -0.627 0.036
H7 -1.321 1.764 -0.052
H8 1.321 -1.764 -0.052
H9 -0.009 2.502 0.595
H10 0.009 -2.502 0.595

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.33861.41402.44321.08382.10132.01502.56222.01843.1581
C21.33862.44321.41402.10131.08382.56222.01503.15812.0184
N31.41402.44323.74962.10912.70541.01123.96591.01084.4194
N42.44321.41403.74962.70542.10913.96591.01124.41941.0108
H51.08382.10132.10912.70543.06412.94862.39372.41093.4686
H62.10131.08382.70542.10913.06412.39372.94863.46862.4109
H72.01502.56221.01123.96592.94862.39374.40781.63814.5156
H82.56222.01503.96591.01122.39372.94864.40784.51561.6381
H92.01843.15811.01084.41942.41093.46861.63814.51565.0044
H103.15812.01844.41941.01083.46862.41094.51561.63815.0044

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 125.120 C1 C2 H6 119.963
C1 N3 H7 111.289 C1 N3 H9 111.615
C2 C1 N3 125.120 C2 C1 H5 119.963
C2 N4 H8 111.289 C2 N4 H10 111.615
N3 C1 H5 114.565 N4 C2 H6 114.565
H7 N3 H9 108.218 H8 N4 H10 108.218
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability