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All results from a given calculation for CH3NNCH3 ((Z)-1,2-Dimethyldiazene)

using model chemistry: MP2=FULL/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2=FULL/TZVP
 hartrees
Energy at 0K-188.831735
Energy at 298.15K 
HF Energy-188.107364
Nuclear repulsion energy122.443745
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 MP2=FULL/TZVP
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 3221 3069 0.72      
2 A1 3072 2926 14.23      
3 A1 1562 1488 5.83      
4 A1 1489 1419 1.52      
5 A1 1437 1369 17.76      
6 A1 1115 1062 4.74      
7 A1 896 854 0.16      
8 A1 384 366 0.51      
9 A2 3159 3010 0.00      
10 A2 1488 1418 0.00      
11 A2 1057 1007 0.00      
12 A2 458 436 0.00      
13 A2 150i 143i 0.00      
14 B1 3154 3005 29.57      
15 B1 1520 1448 24.77      
16 B1 960 914 7.95      
17 B1 223 213 0.37      
18 B2 3220 3068 25.56      
19 B2 3071 2926 1.60      
20 B2 1484 1414 13.63      
21 B2 1412 1345 1.74      
22 B2 1193 1137 8.45      
23 B2 985 939 7.90      
24 B2 613 584 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 18511.6 cm-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 17636.0 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 MP2=FULL/TZVP
ABC
0.54206 0.22821 0.17089

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.626 -0.785
N2 0.000 -0.626 -0.785
C3 0.000 1.342 0.504
C4 0.000 -1.342 0.504
H5 0.000 2.404 0.285
H6 0.000 -2.404 0.285
H7 -0.886 1.095 1.093
H8 0.886 1.095 1.093
H9 0.886 -1.095 1.093
H10 -0.886 -1.095 1.093

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.25241.47522.35342.07553.21402.12832.12832.69662.6966
N21.25242.35341.47523.21402.07552.69662.69662.12832.1283
C31.47522.35342.68471.08423.75301.09151.09152.65882.6588
C42.35341.47522.68473.75301.08422.65882.65881.09151.0915
H52.07553.21401.08423.75304.80851.77501.77503.69843.6984
H63.21402.07553.75301.08424.80853.69843.69841.77501.7750
H72.12832.69661.09152.65881.77503.69841.77112.81602.1893
H82.12832.69661.09152.65881.77503.69841.77112.18932.8160
H92.69662.12832.65881.09153.69841.77502.81602.18931.7711
H102.69662.12832.65881.09153.69841.77502.18932.81601.7711

picture of (Z)-1,2-Dimethyldiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 C4 119.043 N1 C3 H5 107.386
N1 C3 H7 111.155 N1 C3 H8 111.155
N2 N1 C3 119.043 N2 C4 H6 107.386
N2 C4 H9 111.155 N2 C4 H10 111.155
H5 C3 H7 109.336 H5 C3 H8 109.336
H6 C4 H9 109.336 H6 C4 H10 109.336
H7 C3 H8 108.445 H9 C4 H10 108.445
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability