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

using model chemistry: MP2=FULL/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-188.818028
Energy at 298.15K-188.825639
HF Energy-188.069151
Nuclear repulsion energy122.710620
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/6-31G(2df,p)
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 3240 3045 0.29      
2 A1 3100 2914 7.10      
3 A1 1581 1486 4.04      
4 A1 1508 1418 0.73      
5 A1 1430 1344 20.64      
6 A1 1116 1049 3.95      
7 A1 917 861 0.34      
8 A1 388 365 0.67      
9 A2 3195 3003 0.00      
10 A2 1528 1436 0.00      
11 A2 1113 1046 0.00      
12 A2 477 449 0.00      
13 A2 126 118 0.00      
14 B1 3189 2997 16.18      
15 B1 1553 1460 22.72      
16 B1 965 907 2.10      
17 B1 248 233 0.14      
18 B2 3239 3045 20.06      
19 B2 3102 2916 0.74      
20 B2 1505 1415 12.84      
21 B2 1415 1330 0.77      
22 B2 1201 1128 9.07      
23 B2 1004 943 10.24      
24 B2 630 592 0.85      

Unscaled Zero Point Vibrational Energy (zpe) 18884.5 cm-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 17749.6 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/6-31G(2df,p)
ABC
0.54399 0.22978 0.17194

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.626 -0.784
N2 0.000 -0.626 -0.784
C3 0.000 1.336 0.503
C4 0.000 -1.336 0.503
H5 0.000 2.400 0.290
H6 0.000 -2.400 0.290
H7 -0.885 1.087 1.091
H8 0.885 1.087 1.091
H9 0.885 -1.087 1.091
H10 -0.885 -1.087 1.091

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.25271.46962.34682.07333.21122.12382.12382.68972.6897
N21.25272.34681.46963.21122.07332.68972.68972.12382.1238
C31.46962.34682.67221.08523.74231.09101.09102.64602.6460
C42.34681.46962.67223.74231.08522.64602.64601.09101.0910
H52.07333.21121.08523.74234.80021.77441.77443.68603.6860
H63.21122.07333.74231.08524.80023.68603.68601.77441.7744
H72.12382.68971.09102.64601.77443.68601.76922.80342.1745
H82.12382.68971.09102.64601.77443.68601.76922.17452.8034
H92.68972.12382.64601.09103.68601.77442.80342.17451.7692
H102.68972.12382.64601.09103.68601.77442.17452.80341.7692

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 118.879 N1 C3 H5 107.544
N1 C3 H7 111.214 N1 C3 H8 111.214
N2 N1 C3 118.879 N2 C4 H6 107.544
N2 C4 H9 111.214 N2 C4 H10 111.214
H5 C3 H7 109.244 H5 C3 H8 109.244
H6 C4 H9 109.244 H6 C4 H10 109.244
H7 C3 H8 108.348 H9 C4 H10 108.348
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability