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All results from a given calculation for C2H4N4 (2H-Tetrazole, 2-methyl-)

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-296.744098
Energy at 298.15K-296.751649
HF Energy-295.792992
Nuclear repulsion energy230.613157
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 MP2/6-31G**
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 3373 3159 0.07      
2 A 3291 3082 0.30      
3 A 3269 3062 3.86      
4 A 3162 2962 13.56      
5 A 1563 1463 7.60      
6 A 1535 1438 9.51      
7 A 1491 1397 1.68      
8 A 1485 1390 3.92      
9 A 1454 1362 9.68      
10 A 1359 1272 12.27      
11 A 1317 1233 14.94      
12 A 1254 1175 0.15      
13 A 1182 1107 17.22      
14 A 1176 1101 0.07      
15 A 1082 1013 8.87      
16 A 1048 981 15.87      
17 A 1007 943 2.29      
18 A 877 822 12.60      
19 A 719 673 15.17      
20 A 711 666 4.41      
21 A 683 640 6.07      
22 A 371 347 5.01      
23 A 235 220 5.28      
24 A 71 66 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 16856.4 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 15786.0 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 MP2/6-31G**
ABC
0.32235 0.13013 0.09436

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 2.300 -1.210 0.000
C2 1.413 -0.603 0.000
N3 0.174 -1.127 -0.000
N4 1.427 0.746 0.000
N5 0.148 1.126 -0.000
N6 -0.558 -0.018 -0.000
H7 -2.363 -0.546 -0.888
H8 -2.333 1.005 -0.004
H9 -2.363 -0.539 0.892
C10 -2.010 -0.030 0.000

Atom - Atom Distances (Å)
  H1 C2 N3 N4 N5 N6 H7 H8 H9 C10
H11.07532.12782.14233.17643.09754.79325.13574.79484.4690
C21.07531.34561.34862.14202.05663.87944.07663.88033.4708
N32.12781.34562.25362.25341.32942.74993.29142.75272.4443
N42.14231.34862.25361.33412.12754.10123.76884.09973.5235
N53.17642.14202.25341.33411.34473.14452.48393.14192.4482
N63.09752.05661.32942.12751.34472.07882.04832.07911.4515
H74.79323.87942.74994.10123.14452.07881.78571.78001.0859
H85.13574.07663.29143.76882.48392.04831.78571.78561.0845
H94.79483.88032.75274.09973.14192.07911.78001.78561.0859
C104.46903.47082.44433.52352.44821.45151.08591.08451.0859

picture of 2H-Tetrazole, 2-methyl- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H1 C2 N3 122.638 H1 C2 N4 123.826
C2 N3 N6 100.495 C2 N4 N5 105.964
N3 C2 N4 113.536 N3 N6 N5 114.847
N3 N6 C10 122.976 N4 N5 N6 105.157
N5 N6 C10 122.177 N6 C10 H7 109.179
N6 C10 H8 106.851 N6 C10 H9 109.199
H7 C10 H8 110.723 H7 C10 H9 110.097
H8 C10 H9 110.715
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability