return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: MP2/aug-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/aug-cc-pVTZ
 hartrees
Energy at 0K-188.937800
Energy at 298.15K 
HF Energy-188.167682
Nuclear repulsion energy117.653236
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/aug-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 3469 4.31      
2 A 3534 3368 0.39      
3 A 3187 3037 0.12      
4 A 1743 1661 0.09      
5 A 1639 1562 18.40      
6 A 1333 1270 0.47      
7 A 1284 1224 0.00      
8 A 1037 988 0.38      
9 A 934 890 70.48      
10 A 790 753 117.82      
11 A 550 525 1.81      
12 A 321 306 2.46      
13 A 244 233 15.59      
14 B 3640 3469 16.46      
15 B 3533 3367 7.33      
16 B 3189 3039 35.33      
17 B 1648 1570 50.18      
18 B 1388 1322 9.94      
19 B 1187 1131 112.53      
20 B 1123 1070 0.76      
21 B 805 768 91.76      
22 B 734 700 237.03      
23 B 338 322 34.89      
24 B 249 237 89.89      

Unscaled Zero Point Vibrational Energy (zpe) 19035.9 cm-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 18139.4 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/aug-cc-pVTZ
ABC
1.43457 0.13294 0.12351

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.316 0.591 0.036
C2 -0.316 -0.591 0.036
N3 -0.316 1.847 -0.110
N4 0.316 -1.847 -0.110
H5 1.399 0.629 0.037
H6 -1.399 -0.629 0.037
H7 -1.324 1.776 -0.063
H8 1.324 -1.776 -0.063
H9 -0.001 2.518 0.578
H10 0.001 -2.518 0.578

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.33921.41362.44181.08442.10452.02542.57412.02703.1708
C21.33922.44181.41362.10451.08442.57412.02543.17082.0270
N31.41362.44183.74742.10842.70691.01173.97671.01114.4300
N42.44181.41363.74742.70692.10843.97671.01174.43001.0111
H51.08442.10452.10842.70693.06862.95632.40842.41283.4858
H62.10451.08442.70692.10843.06862.40842.95633.48582.4128
H72.02542.57411.01173.97672.95632.40844.42991.64614.5390
H82.57412.02543.97671.01172.40842.95634.42994.53901.6461
H92.02703.17081.01114.43002.41283.48581.64614.53905.0355
H103.17082.02704.43001.01113.48582.41284.53901.64615.0355

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 124.984 C1 C2 H6 120.167
C1 N3 H7 112.195 C1 N3 H9 112.367
C2 C1 N3 124.984 C2 C1 H5 120.167
C2 N4 H8 112.195 C2 N4 H10 112.367
N3 C1 H5 114.497 N4 C2 H6 114.497
H7 N3 H9 108.930 H8 N4 H10 108.930
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability