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All results from a given calculation for CH2N4 (1H-Tetrazole)

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-257.793639
Energy at 298.15K-257.799208
HF Energy-256.806912
Nuclear repulsion energy165.596998
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' 3679 3537        
2 A' 3302 3175        
3 A' 1482 1425        
4 A' 1454 1398        
5 A' 1247 1199        
6 A' 1224 1177        
7 A' 1141 1097        
8 A' 1060 1019        
9 A' 1041 1001        
10 A' 997 958        
11 A' 945 909        
12 A" 839 806        
13 A" 723 695        
14 A" 685 659        
15 A" 567 546        

Unscaled Zero Point Vibrational Energy (zpe) 10192.5 cm-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 9800.1 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
0.34707 0.33982 0.17170

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 1.073 0.236 0.000
N2 0.000 1.061 0.000
N3 -1.128 0.309 0.000
N4 -0.727 -0.933 0.000
N5 0.644 -1.015 0.000
H6 2.101 0.568 0.000
H7 -0.063 2.069 0.000

Atom - Atom Distances (Å)
  C1 N2 N3 N4 N5 H6 H7
C11.35292.20212.14661.32331.08042.1558
N21.35291.35582.12252.17382.15791.0098
N32.20211.35581.30542.21243.23952.0568
N42.14662.12251.30541.37363.20203.0744
N51.32332.17382.21241.37362.15203.1641
H61.08042.15793.23953.20202.15202.6334
H72.15581.00982.05683.07443.16412.6334

picture of 1H-Tetrazole state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 N3 108.778 C1 N2 H7 131.129
C1 N5 N4 105.476 N2 C1 N5 108.635
N2 C1 H6 124.572 N2 N3 N4 105.789
N3 N2 H7 120.093 N3 N4 N5 111.322
N5 C1 H6 126.793
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability