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All results from a given calculation for NH2CH2NH2 (diaminomethane)

using model chemistry: MP4=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4=FULL/6-31G*
 hartrees
Energy at 0K-150.751770
Energy at 298.15K-150.759868
HF Energy-150.234953
Nuclear repulsion energy82.855731
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/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3451 3319        
2 A1 3085 2966        
3 A1 1725 1658        
4 A1 1534 1476        
5 A1 1153 1108        
6 A1 907 872        
7 A1 461 443        
8 A2 3548 3412        
9 A2 1423 1368        
10 A2 1096 1053        
11 A2 294 282        
12 B1 3546 3410        
13 B1 3139 3018        
14 B1 1410 1356        
15 B1 864 831        
16 B1 418 402        
17 B2 3452 3320        
18 B2 1714 1649        
19 B2 1415 1361        
20 B2 1114 1071        
21 B2 865 831        

Unscaled Zero Point Vibrational Energy (zpe) 18305.6 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 17602.7 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/6-31G*
ABC
1.16894 0.30156 0.27284

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.557
N2 0.000 1.265 -0.184
N3 0.000 -1.265 -0.184
H4 0.884 0.000 1.207
H5 -0.884 0.000 1.207
H6 0.818 1.302 -0.797
H7 -0.818 1.302 -0.797
H8 -0.818 -1.302 -0.797
H9 0.818 -1.302 -0.797

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5 H6 H7 H8 H9
C11.46571.46571.09691.09692.04882.04882.04882.0488
N21.46572.52942.07712.07711.02261.02262.76302.7630
N31.46572.52942.07712.07712.76302.76301.02261.0226
H41.09692.07712.07711.76722.39082.93362.93362.3908
H51.09692.07712.07711.76722.93362.39082.39082.9336
H62.04881.02262.76302.39082.93361.63513.07552.6048
H72.04881.02262.76302.93362.39081.63512.60483.0755
H82.04882.76301.02262.93362.39083.07552.60481.6351
H92.04882.76301.02262.39082.93362.60483.07551.6351

picture of diaminomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H6 109.562 C1 N2 H7 109.562
C1 N3 H8 109.562 C1 N3 H9 109.562
N2 C1 N3 119.282 N2 C1 H4 107.427
N2 C1 H5 107.427 N3 C1 H4 107.427
N3 C1 H5 107.427 H4 C1 H5 107.322
H6 N2 H7 106.163 H8 N3 H9 106.163
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability