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: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-188.718135
Energy at 298.15K 
HF Energy-188.078901
Nuclear repulsion energy116.837463
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 MP4/6-31G*
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 3571 3409        
2 A 3469 3312        
3 A 3163 3020        
4 A 1767 1687        
5 A 1691 1615        
6 A 1355 1294        
7 A 1307 1248        
8 A 1062 1014        
9 A 931 889        
10 A 891 851        
11 A 553 528        
12 A 312 298        
13 A 253 242        
14 B 3570 3409        
15 B 3468 3311        
16 B 3162 3019        
17 B 1703 1626        
18 B 1419 1355        
19 B 1198 1144        
20 B 1154 1102        
21 B 847 808        
22 B 754 720        
23 B 339 324        
24 B 249 238        

Unscaled Zero Point Vibrational Energy (zpe) 19093.7 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 18230.7 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 MP4/6-31G*
ABC
1.40582 0.13120 0.12201

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.317 0.594 0.035
C2 -0.317 -0.594 0.035
N3 -0.317 1.862 -0.115
N4 0.317 -1.862 -0.115
H5 1.409 0.642 0.032
H6 -1.409 -0.642 0.032
H7 -1.332 1.767 -0.061
H8 1.332 -1.767 -0.061
H9 -0.027 2.509 0.619
H10 0.027 -2.509 0.619

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.34711.42532.46041.09312.12362.02642.57202.03113.1709
C21.34712.46041.42532.12361.09312.57202.02643.17092.0311
N31.42532.46043.77702.11882.73561.02113.98641.02104.4452
N42.46041.42533.77702.73562.11883.98641.02114.44521.0210
H51.09312.12362.11882.73563.09742.96502.41222.42733.4909
H62.12361.09312.73562.11883.09742.41222.96503.49092.4273
H72.02642.57201.02113.98642.96502.41224.42621.64884.5380
H82.57202.02643.98641.02112.41222.96504.42624.53801.6488
H92.03113.17091.02104.44522.42733.49091.64884.53805.0181
H103.17092.03114.44521.02103.49092.42734.53801.64885.0181

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 125.088 C1 C2 H6 120.614
C1 N3 H7 110.767 C1 N3 H9 111.181
C2 C1 N3 125.088 C2 C1 H5 120.614
C2 N4 H8 110.767 C2 N4 H10 111.181
N3 C1 H5 113.910 N4 C2 H6 113.910
H7 N3 H9 107.685 H8 N4 H10 107.685
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability