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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: MP2/daug-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/daug-cc-pVTZ
 hartrees
Energy at 0K-188.939415
Energy at 298.15K 
HF Energy-188.167875
Nuclear repulsion energy117.652195
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/daug-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 3640 3640 4.31      
2 A 3534 3534 0.38      
3 A 3185 3185 0.13      
4 A 1742 1742 0.10      
5 A 1639 1639 18.44      
6 A 1333 1333 0.47      
7 A 1284 1284 0.01      
8 A 1037 1037 0.35      
9 A 936 936 69.54      
10 A 790 790 118.98      
11 A 550 550 1.81      
12 A 323 323 2.47      
13 A 244 244 15.54      
14 B 3639 3639 16.50      
15 B 3532 3532 7.33      
16 B 3187 3187 35.24      
17 B 1647 1647 50.44      
18 B 1388 1388 9.80      
19 B 1187 1187 112.55      
20 B 1124 1124 0.78      
21 B 810 810 83.22      
22 B 736 736 245.04      
23 B 338 338 35.08      
24 B 248 248 89.64      

Unscaled Zero Point Vibrational Energy (zpe) 19037.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19037.2 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/daug-cc-pVTZ
ABC
1.43397 0.13295 0.12352

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.316 0.591 0.037
C2 -0.316 -0.591 0.037
N3 -0.316 1.847 -0.110
N4 0.316 -1.847 -0.110
H5 1.400 0.629 0.038
H6 -1.400 -0.629 0.038
H7 -1.324 1.775 -0.064
H8 1.324 -1.775 -0.064
H9 -0.002 2.518 0.577
H10 0.002 -2.518 0.577

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.33931.41362.44171.08462.10462.02542.57382.02733.1712
C21.33932.44171.41362.10461.08462.57382.02543.17122.0273
N31.41362.44173.74702.10882.70661.01173.97621.01124.4303
N42.44171.41363.74702.70662.10883.97621.01174.43031.0112
H51.08462.10462.10882.70663.06892.95672.40772.41363.4857
H62.10461.08462.70662.10883.06892.40772.95673.48572.4136
H72.02542.57381.01173.97622.95672.40774.42931.64644.5393
H82.57382.02543.97621.01172.40772.95674.42934.53931.6464
H92.02733.17121.01124.43032.41363.48571.64644.53935.0368
H103.17122.02734.43031.01123.48572.41364.53931.64645.0368

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 124.964 C1 C2 H6 120.158
C1 N3 H7 112.193 C1 N3 H9 112.397
C2 C1 N3 124.964 C2 C1 H5 120.158
C2 N4 H8 112.193 C2 N4 H10 112.397
N3 C1 H5 114.525 N4 C2 H6 114.525
H7 N3 H9 108.952 H8 N4 H10 108.952
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability