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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: MP4/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-188.850035
Energy at 298.15K 
HF Energy-188.139181
Nuclear repulsion energy116.899552
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 MP4/6-311G**
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 3603 3494        
2 A 3506 3400        
3 A 3151 3056        
4 A 1735 1683        
5 A 1634 1584        
6 A 1326 1286        
7 A 1290 1251        
8 A 1044 1012        
9 A 919 891        
10 A 874 847        
11 A 547 530        
12 A 307 298        
13 A 245 238        
14 B 3603 3494        
15 B 3505 3399        
16 B 3153 3057        
17 B 1644 1594        
18 B 1392 1350        
19 B 1183 1147        
20 B 1135 1100        
21 B 832 806        
22 B 742 719        
23 B 331 321        
24 B 242 235        

Unscaled Zero Point Vibrational Energy (zpe) 18970.7 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 18395.9 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 MP4/6-311G**
ABC
1.40982 0.13115 0.12195

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.317 0.595 0.036
C2 -0.317 -0.595 0.036
N3 -0.317 1.862 -0.116
N4 0.317 -1.862 -0.116
H5 1.408 0.638 0.032
H6 -1.408 -0.638 0.032
H7 -1.327 1.767 -0.039
H8 1.327 -1.767 -0.039
H9 -0.011 2.508 0.607
H10 0.011 -2.508 0.607

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.34911.42562.46231.09182.12122.02052.56982.02343.1703
C21.34912.46231.42562.12121.09182.56982.02053.17032.0234
N31.42562.46233.77872.12132.73221.01683.98531.01644.4423
N42.46231.42563.77872.73222.12133.98531.01684.44231.0164
H51.09182.12122.12132.73223.09242.95992.40742.41743.4903
H62.12121.09182.73222.12133.09242.40742.95993.49032.4174
H72.02052.56981.01683.98532.95992.40744.41941.64224.5260
H82.56982.02053.98531.01682.40742.95994.41944.52601.6422
H92.02343.17031.01644.44232.41743.49031.64224.52605.0167
H103.17032.02344.44231.01643.49032.41744.52601.64225.0167

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 125.081 C1 C2 H6 120.329
C1 N3 H7 110.520 C1 N3 H9 110.791
C2 C1 N3 125.081 C2 C1 H5 120.329
C2 N4 H8 110.520 C2 N4 H10 110.791
N3 C1 H5 114.187 N4 C2 H6 114.187
H7 N3 H9 107.738 H8 N4 H10 107.738
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability