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: CCD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at CCD/6-311G*
 hartrees
Energy at 0K-188.766915
Energy at 298.15K 
HF Energy-188.123623
Nuclear repulsion energy117.253899
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 CCD/6-311G*
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 3642 3478 0.35      
2 A 3548 3388 0.51      
3 A 3161 3019 0.01      
4 A 1799 1718 1.03      
5 A 1727 1650 34.06      
6 A 1360 1299 0.77      
7 A 1316 1257 0.00      
8 A 1069 1021 4.83      
9 A 936 894 112.66      
10 A 901 860 103.48      
11 A 559 534 0.70      
12 A 313 299 1.04      
13 A 244 233 18.83      
14 B 3642 3478 0.45      
15 B 3547 3387 0.34      
16 B 3163 3021 47.68      
17 B 1741 1662 62.55      
18 B 1429 1365 5.41      
19 B 1203 1149 59.58      
20 B 1166 1114 0.01      
21 B 868 829 410.79      
22 B 779 744 47.82      
23 B 336 321 24.96      
24 B 234 224 108.64      

Unscaled Zero Point Vibrational Energy (zpe) 19340.2 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 18471.9 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 CCD/6-311G*
ABC
1.42740 0.13175 0.12255

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.315 0.591 0.032
C2 -0.315 -0.591 0.032
N3 -0.315 1.858 -0.109
N4 0.315 -1.858 -0.109
H5 1.405 0.637 0.028
H6 -1.405 -0.637 0.028
H7 -1.323 1.774 -0.069
H8 1.323 -1.774 -0.069
H9 -0.014 2.502 0.612
H10 0.014 -2.502 0.612

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.33971.42192.45381.09112.11312.02242.57312.02423.1620
C21.33972.45381.42192.11311.09112.57312.02243.16202.0242
N31.42192.45383.76992.11382.72651.01243.98471.01244.4323
N42.45381.42193.76992.72652.11383.98471.01244.43231.0124
H51.09112.11312.11382.72653.08492.95682.41412.41573.4828
H62.11311.09112.72652.11383.08492.41412.95683.48282.4157
H72.02242.57311.01243.98472.95682.41414.42571.64544.5320
H82.57312.02243.98471.01242.41412.95684.42574.53201.6454
H92.02423.16201.01244.43232.41573.48281.64544.53205.0049
H103.16202.02424.43231.01243.48282.41574.53201.64545.0049

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 125.362 C1 C2 H6 120.413
C1 N3 H7 111.253 C1 N3 H9 111.403
C2 C1 N3 125.362 C2 C1 H5 120.413
C2 N4 H8 111.253 C2 N4 H10 111.403
N3 C1 H5 113.876 N4 C2 H6 113.876
H7 N3 H9 108.709 H8 N4 H10 108.709
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability