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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: MP4=FULL/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=FULL/6-311G**
 hartrees
Energy at 0K-188.928624
Energy at 298.15K 
HF Energy-188.139427
Nuclear repulsion energy116.997507
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=FULL/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 3611 3472        
2 A 3514 3379        
3 A 3158 3036        
4 A 1740 1673        
5 A 1637 1574        
6 A 1327 1275        
7 A 1292 1243        
8 A 1046 1005        
9 A 920 885        
10 A 872 839        
11 A 549 527        
12 A 309 297        
13 A 247 237        
14 B 3610 3471        
15 B 3513 3377        
16 B 3159 3037        
17 B 1647 1583        
18 B 1393 1340        
19 B 1187 1141        
20 B 1136 1092        
21 B 831 799        
22 B 745 717        
23 B 333 320        
24 B 246 236        

Unscaled Zero Point Vibrational Energy (zpe) 19008.0 cm-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 18276.2 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=FULL/6-311G**
ABC
1.41306 0.13137 0.12214

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.317 0.595 0.035
C2 -0.317 -0.595 0.035
N3 -0.317 1.861 -0.116
N4 0.317 -1.861 -0.116
H5 1.408 0.638 0.031
H6 -1.408 -0.638 0.031
H7 -1.326 1.767 -0.038
H8 1.326 -1.767 -0.038
H9 -0.009 2.508 0.605
H10 0.009 -2.508 0.605

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.34811.42392.46021.09142.11972.01942.56922.02243.1694
C21.34812.46021.42392.11971.09142.56922.01943.16942.0224
N31.42392.46023.77522.11952.72991.01613.98311.01574.4395
N42.46021.42393.77522.72992.11953.98311.01614.43951.0157
H51.09142.11972.11952.72993.09042.95832.40682.41543.4895
H62.11971.09142.72992.11953.09042.40682.95833.48952.4154
H72.01942.56921.01613.98312.95832.40684.41801.64174.5243
H82.56922.01943.98311.01612.40682.95834.41804.52431.6417
H92.02243.16941.01574.43952.41543.48951.64174.52435.0156
H103.16942.02244.43951.01573.48952.41544.52431.64175.0156

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 125.112 C1 C2 H6 120.300
C1 N3 H7 110.604 C1 N3 H9 110.885
C2 C1 N3 125.112 C2 C1 H5 120.300
C2 N4 H8 110.604 C2 N4 H10 110.885
N3 C1 H5 114.191 N4 C2 H6 114.191
H7 N3 H9 107.803 H8 N4 H10 107.803
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability