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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: MP4=FULL/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-188.788361
Energy at 298.15K 
HF Energy-188.104188
Nuclear repulsion energy116.482735
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/cc-pVDZ
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 3579 3454        
2 A 3481 3359        
3 A 3165 3054        
4 A 1752 1691        
5 A 1635 1578        
6 A 1321 1275        
7 A 1294 1249        
8 A 1052 1015        
9 A 932 899        
10 A 892 861        
11 A 547 528        
12 A 310 299        
13 A 255 246        
14 B 3579 3454        
15 B 3479 3358        
16 B 3165 3054        
17 B 1645 1588        
18 B 1388 1340        
19 B 1191 1149        
20 B 1134 1095        
21 B 853 824        
22 B 758 732        
23 B 339 327        
24 B 253 244        

Unscaled Zero Point Vibrational Energy (zpe) 18999.3 cm-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 18336.2 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/cc-pVDZ
ABC
1.39449 0.13033 0.12126

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pVDZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.317 0.599 0.031
C2 -0.317 -0.599 0.031
N3 -0.317 1.870 -0.118
N4 0.317 -1.870 -0.118
H5 1.417 0.640 0.029
H6 -1.417 -0.640 0.029
H7 -1.331 1.761 -0.022
H8 1.331 -1.761 -0.022
H9 -0.022 2.496 0.637
H10 0.022 -2.496 0.637

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.35541.42832.47331.10052.13142.01752.56942.02013.1672
C21.35542.47331.42832.13141.10052.56942.01753.16722.0201
N31.42832.47333.79332.13072.74471.02403.98901.02434.4435
N42.47331.42833.79332.74472.13073.98901.02404.44351.0243
H51.10052.13142.13072.74473.10982.96802.40402.42553.4857
H62.13141.10052.74472.13073.10982.40402.96803.48572.4255
H72.01752.56941.02403.98902.96802.40404.41531.63914.5154
H82.56942.01753.98901.02402.40402.96804.41534.51541.6391
H92.02013.16721.02434.44352.42553.48571.63914.51544.9916
H103.16722.02014.44351.02433.48572.42554.51541.63914.9916

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 125.353 C1 C2 H6 120.068
C1 N3 H7 109.607 C1 N3 H9 109.813
C2 C1 N3 125.353 C2 C1 H5 120.068
C2 N4 H8 109.607 C2 N4 H10 109.813
N3 C1 H5 114.204 N4 C2 H6 114.204
H7 N3 H9 106.297 H8 N4 H10 106.297
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability