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

using model chemistry: MP4=FULL/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-257.936205
Energy at 298.15K-257.941824
HF Energy-256.841697
Nuclear repulsion energy166.504545
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-pVTZ
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' 3680 3543        
2 A' 3314 3191        
3 A' 1486 1431        
4 A' 1460 1405        
5 A' 1253 1206        
6 A' 1220 1174        
7 A' 1148 1105        
8 A' 1057 1018        
9 A' 1043 1005        
10 A' 999 962        
11 A' 950 914        
12 A" 879 846        
13 A" 737 710        
14 A" 693 667        
15 A" 603 581        

Unscaled Zero Point Vibrational Energy (zpe) 10259.7 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 9879.0 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-pVTZ
ABC
0.35061 0.34382 0.17359

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.065 0.237 0.000
N2 0.000 1.055 0.000
N3 -1.122 0.307 0.000
N4 -0.722 -0.930 0.000
N5 0.642 -1.010 0.000
H6 2.084 0.565 0.000
H7 -0.057 2.058 0.000

Atom - Atom Distances (Å)
  C1 N2 N3 N4 N5 H6 H7
C11.34332.18782.13451.31661.07092.1394
N21.34331.34852.11292.16282.14101.0046
N32.18781.34851.30012.20103.21632.0498
N42.13452.11291.30011.36643.18023.0618
N51.31662.16282.20101.36642.13613.1469
H61.07092.14103.21633.18022.13612.6100
H72.13941.00462.04983.06183.14692.6100

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 108.738 C1 N2 H7 130.789
C1 N5 N4 105.404 N2 C1 N5 108.799
N2 C1 H6 124.567 N2 N3 N4 105.820
N3 N2 H7 120.474 N3 N4 N5 111.240
N5 C1 H6 126.634
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability