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All results from a given calculation for CH3N3 (methyl azide)

using model chemistry: MP4=FULL/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4=FULL/6-311G**
 hartrees
Energy at 0K-203.729208
Energy at 298.15K-203.733753
HF Energy-202.906063
Nuclear repulsion energy106.978075
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/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3176 3054        
2 A' 3036 2919        
3 A' 2193 2108        
4 A' 1504 1446        
5 A' 1460 1404        
6 A' 1302 1252        
7 A' 1149 1104        
8 A' 920 885        
9 A' 655 630        
10 A' 231 222        
11 A" 3111 2991        
12 A" 1497 1439        
13 A" 1118 1075        
14 A" 527 507        
15 A" 107 103        

Unscaled Zero Point Vibrational Energy (zpe) 10992.6 cm-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 10569.4 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/6-311G**
ABC
1.52108 0.17364 0.16065

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.092 -1.581 0.000
N2 0.681 -0.322 0.000
N3 0.000 0.720 0.000
N4 -0.486 1.775 0.000
H5 0.637 -2.393 0.000
H6 -0.722 -1.662 0.896
H7 -0.722 -1.662 -0.896

Atom - Atom Distances (Å)
  C1 N2 N3 N4 H5 H6 H7
C11.47722.30273.37871.09131.09771.0977
N21.47721.24492.40002.07062.13632.1363
N32.30271.24491.16163.17692.64502.6450
N43.37872.40001.16164.31603.55923.5592
H51.09132.07063.17694.31601.78401.7840
H61.09772.13632.64503.55921.78401.7919
H71.09772.13632.64503.55921.78401.7919

picture of methyl azide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 N3 115.281 N2 C1 H5 106.474
N2 C1 H6 111.272 N2 C1 H7 111.272
N2 N3 N4 171.605 H5 C1 H6 109.170
H5 C1 H7 109.170 H6 C1 H7 109.408
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability