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

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-188.711188
Energy at 298.15K-188.718497
HF Energy-188.044249
Nuclear repulsion energy121.372576
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 3184 3061        
2 A1 3047 2930        
3 A1 1575 1514        
4 A1 1512 1454        
5 A1 1443 1387        
6 A1 1112 1069        
7 A1 882 848        
8 A1 382 368        
9 A2 3126 3006        
10 A2 1524 1466        
11 A2 1099 1057        
12 A2 465 447        
13 A2 14 13        
14 B1 3123 3003        
15 B1 1553 1493        
16 B1 968 931        
17 B1 224 215        
18 B2 3183 3060        
19 B2 3046 2929        
20 B2 1505 1447        
21 B2 1424 1370        
22 B2 1197 1151        
23 B2 971 934        
24 B2 617 593        

Unscaled Zero Point Vibrational Energy (zpe) 18586.6 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 17872.8 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
0.53621 0.22286 0.16747

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)
N1 0.000 0.631 -0.789
N2 0.000 -0.631 -0.789
C3 0.000 1.360 0.507
C4 0.000 -1.360 0.507
H5 0.000 2.427 0.275
H6 0.000 -2.427 0.275
H7 -0.892 1.116 1.101
H8 0.892 1.116 1.101
H9 0.892 -1.116 1.101
H10 -0.892 -1.116 1.101

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.26271.48692.37592.08733.23842.14532.14532.72412.7241
N21.26272.37591.48693.23842.08732.72412.72412.14532.1453
C31.48692.37592.71941.09263.79411.09911.09912.69772.6977
C42.37591.48692.71943.79411.09262.69772.69771.09911.0991
H52.08733.23841.09263.79414.85461.78831.78833.74613.7461
H63.23842.08733.79411.09264.85463.74613.74611.78831.7883
H72.14532.72411.09912.69771.78833.74611.78472.85792.2320
H82.14532.72411.09912.69771.78833.74611.78472.23202.8579
H92.72412.14532.69771.09913.74611.78832.85792.23201.7847
H102.72412.14532.69771.09913.74611.78832.23202.85791.7847

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 119.331 N1 C3 H5 107.045
N1 C3 H7 111.232 N1 C3 H8 111.232
N2 N1 C3 119.331 N2 C4 H6 107.045
N2 C4 H9 111.232 N2 C4 H10 111.232
H5 C3 H7 109.363 H5 C3 H8 109.363
H6 C4 H9 109.363 H6 C4 H10 109.363
H7 C3 H8 108.572 H9 C4 H10 108.572
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability