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: MP2/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP2/6-31+G**
 hartrees
Energy at 0K-188.734864
Energy at 298.15K 
HF Energy-188.108013
Nuclear repulsion energy117.336864
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 MP2/6-31+G**
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 3703 3483 3.71      
2 A 3586 3373 1.23      
3 A 3239 3046 0.13      
4 A 1768 1663 0.18      
5 A 1677 1577 28.13      
6 A 1355 1275 0.54      
7 A 1300 1223 0.01      
8 A 1052 990 0.57      
9 A 928 873 90.74      
10 A 824 775 159.86      
11 A 556 523 1.97      
12 A 314 296 2.64      
13 A 244 229 20.50      
14 B 3703 3483 13.17      
15 B 3585 3372 6.14      
16 B 3241 3048 42.88      
17 B 1687 1586 69.28      
18 B 1411 1328 7.70      
19 B 1202 1131 108.59      
20 B 1140 1073 0.83      
21 B 794 747 300.66      
22 B 746 702 91.03      
23 B 336 316 29.58      
24 B 242 227 108.18      

Unscaled Zero Point Vibrational Energy (zpe) 19316.9 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 18169.5 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 MP2/6-31+G**
ABC
1.42314 0.13224 0.12287

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.317 0.593 0.042
C2 -0.317 -0.593 0.042
N3 -0.317 1.851 -0.112
N4 0.317 -1.851 -0.112
H5 1.402 0.638 0.041
H6 -1.402 -0.638 0.041
H7 -1.328 1.781 -0.088
H8 1.328 -1.781 -0.088
H9 -0.013 2.528 0.576
H10 0.013 -2.528 0.576

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.34501.41732.44831.08502.11412.03332.58272.03483.1812
C21.34502.44831.41732.11411.08502.58272.03333.18122.0348
N31.41732.44833.75532.10932.71871.01303.98651.01254.4450
N42.44831.41733.75532.71872.10933.98651.01304.44501.0125
H51.08502.11412.10932.71873.07972.96162.42302.42093.4987
H62.11411.08502.71872.10933.07972.42302.96163.49872.4209
H72.03332.58271.01303.98652.96162.42304.44211.65204.5612
H82.58272.03333.98651.01302.42302.96164.44214.56121.6520
H92.03483.18121.01254.44502.42093.49871.65204.56125.0570
H103.18122.03484.44501.01253.49872.42094.56121.65205.0570

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 124.809 C1 C2 H6 120.547
C1 N3 H7 112.507 C1 N3 H9 112.669
C2 C1 N3 124.809 C2 C1 H5 120.547
C2 N4 H8 112.507 C2 N4 H10 112.669
N3 C1 H5 114.242 N4 C2 H6 114.242
H7 N3 H9 109.294 H8 N4 H10 109.294
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability