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

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 C2V 1A1
Energy calculated at MP4=FULL/cc-pVDZ
 hartrees
Energy at 0K-188.758377
Energy at 298.15K-188.765741
HF Energy-188.059673
Nuclear repulsion energy121.265185
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 A1 3184 3073        
2 A1 3041 2935        
3 A1 1569 1514        
4 A1 1463 1412        
5 A1 1394 1345        
6 A1 1085 1047        
7 A1 881 850        
8 A1 374 361        
9 A2 3129 3020        
10 A2 1479 1427        
11 A2 1068 1031        
12 A2 459 443        
13 A2 55 53        
14 B1 3125 3016        
15 B1 1500 1448        
16 B1 930 897        
17 B1 218 210        
18 B2 3183 3072        
19 B2 3040 2934        
20 B2 1455 1404        
21 B2 1374 1326        
22 B2 1170 1130        
23 B2 967 933        
24 B2 612 590        

Unscaled Zero Point Vibrational Energy (zpe) 18376.5 cm-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 17735.2 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
0.53040 0.22447 0.16791

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.631 -0.794
N2 0.000 -0.631 -0.794
C3 0.000 1.353 0.509
C4 0.000 -1.353 0.509
H5 0.000 2.430 0.288
H6 0.000 -2.430 0.288
H7 -0.897 1.102 1.107
H8 0.897 1.102 1.107
H9 0.897 -1.102 1.107
H10 -0.897 -1.102 1.107

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.26131.48952.37302.09953.24632.15352.15352.72332.7233
N21.26132.37301.48953.24632.09952.72332.72332.15352.1535
C31.48952.37302.70561.10003.78951.10651.10652.68062.6806
C42.37301.48952.70563.78951.10002.68062.68061.10651.1065
H52.09953.24631.10003.78954.86051.80001.80003.73493.7349
H63.24632.09953.78951.10004.86053.73493.73491.80001.8000
H72.15352.72331.10652.68061.80003.73491.79352.84102.2034
H82.15352.72331.10652.68061.80003.73491.79352.20342.8410
H92.72332.15352.68061.10653.73491.80002.84102.20341.7935
H102.72332.15352.68061.10653.73491.80002.20342.84101.7935

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 119.000 N1 C3 H5 107.386
N1 C3 H7 111.243 N1 C3 H8 111.243
N2 N1 C3 119.000 N2 C4 H6 107.386
N2 C4 H9 111.243 N2 C4 H10 111.243
H5 C3 H7 109.331 H5 C3 H8 109.331
H6 C4 H9 109.331 H6 C4 H10 109.331
H7 C3 H8 108.280 H9 C4 H10 108.280
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability