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

using model chemistry: MP4/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/cc-pVTZ
 hartrees
Energy at 0K-257.863858
Energy at 298.15K-257.869428
HF Energy-256.839508
Nuclear repulsion energy165.841683
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/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' 3659 3547        
2 A' 3294 3192        
3 A' 1471 1425        
4 A' 1446 1401        
5 A' 1238 1200        
6 A' 1204 1167        
7 A' 1136 1101        
8 A' 1046 1014        
9 A' 1029 998        
10 A' 990 959        
11 A' 937 908        
12 A" 851 825        
13 A" 728 706        
14 A" 684 663        
15 A" 570 552        

Unscaled Zero Point Vibrational Energy (zpe) 10141.1 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 9828.8 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/cc-pVTZ
ABC
0.34793 0.34097 0.17221

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.069 0.238 0.000
N2 0.000 1.059 0.000
N3 -1.127 0.308 0.000
N4 -0.725 -0.934 0.000
N5 0.645 -1.014 0.000
H6 2.093 0.568 0.000
H7 -0.059 2.065 0.000

Atom - Atom Distances (Å)
  C1 N2 N3 N4 N5 H6 H7
C11.34812.19692.14311.32171.07612.1470
N21.34811.35402.12082.17102.15031.0072
N32.19691.35401.30512.21063.23062.0556
N42.14312.12081.30511.37283.19383.0715
N51.32172.17102.21061.37282.14463.1580
H61.07612.15033.23063.19382.14462.6217
H72.14701.00722.05563.07153.15802.6217

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 108.787 C1 N2 H7 130.883
C1 N5 N4 105.368 N2 C1 N5 108.814
N2 C1 H6 124.620 N2 N3 N4 105.776
N3 N2 H7 120.331 N3 N4 N5 111.256
N5 C1 H6 126.567
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability