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

using model chemistry: MP4/TZVP

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/TZVP
 hartrees
Energy at 0K-257.715534
Energy at 298.15K-257.720942
HF Energy-256.824144
Nuclear repulsion energy165.457328
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/TZVP
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' 3662 3526        
2 A' 3310 3187        
3 A' 1477 1422        
4 A' 1445 1391        
5 A' 1244 1197        
6 A' 1199 1155        
7 A' 1140 1098        
8 A' 1041 1003        
9 A' 1012 974        
10 A' 986 949        
11 A' 923 889        
12 A" 778 749        
13 A" 696 670        
14 A" 665 640        
15 A" 434 418        

Unscaled Zero Point Vibrational Energy (zpe) 10005.4 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 9634.2 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/TZVP
ABC
0.34629 0.33938 0.17140

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.071 0.239 0.000
N2 0.000 1.062 0.000
N3 -1.131 0.306 0.000
N4 -0.727 -0.936 0.000
N5 0.650 -1.014 0.000
H6 2.096 0.570 0.000
H7 -0.062 2.070 0.000

Atom - Atom Distances (Å)
  C1 N2 N3 N4 N5 H6 H7
C11.35072.20312.14831.32161.07712.1531
N21.35071.36042.12622.17472.15311.0096
N32.20311.36041.30582.21603.23782.0622
N42.14832.12621.30581.37903.19993.0783
N51.32162.17472.21601.37902.14473.1643
H61.07712.15313.23783.19992.14472.6283
H72.15311.00962.06223.07833.16432.6283

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 108.703 C1 N2 H7 131.079
C1 N5 N4 105.382 N2 C1 N5 108.930
N2 C1 H6 124.574 N2 N3 N4 105.758
N3 N2 H7 120.219 N3 N4 N5 111.227
N5 C1 H6 126.495
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability