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	hartrees
Energy at 0K	-258.070844
Energy at 298.15K	-258.076374
HF Energy	-258.070844
Nuclear repulsion energy	165.957969

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3552	3528	62.91
2	A'	3204	3182	0.84
3	A'	1446	1436	12.73
4	A'	1403	1393	7.22
5	A'	1233	1224	4.46
6	A'	1208	1199	8.59
7	A'	1111	1103	15.48
8	A'	1020	1013	25.77
9	A'	998	991	10.21
10	A'	969	963	3.21
11	A'	924	918	5.79
12	A"	822	816	20.68
13	A"	722	717	7.59
14	A"	673	669	5.28
15	A"	568	564	71.54

Atom	x (Å)	y (Å)
C1	1.071	0.232
N2	0.000	1.058
N3	-1.119	0.301
N4	-0.728	-0.924
N5	0.637	-1.011
H6	2.105	0.558
H7	-0.061	2.070

	C1	N2	N3	N4	N5	H6	H7
C1		1.3524	2.1908	2.1379	1.3168	1.0840	2.1583
N2	1.3524		1.3511	2.1114	2.1648	2.1632	1.0139
N3	2.1908	1.3511		1.2857	2.1914	3.2338	2.0618
N4	2.1379	2.1114	1.2857		1.3668	3.1965	3.0675
N5	1.3168	2.1648	2.1914	1.3668		2.1488	3.1590
H6	1.0840	2.1632	3.2338	3.1965	2.1488		2.6409
H7	2.1583	1.0139	2.0618	3.0675	3.1590	2.6409

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.263	C1	N2	H7	131.070
C1	N5	N4	105.608	N2	C1	N5	108.386
N2	C1	H6	124.854	N2	N3	N4	106.372
N3	N2	H7	120.667	N3	N4	N5	111.372
N5	C1	H6	126.760

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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Number	Element	Mulliken
1	C	-0.015
2	N	0.017
3	N	-0.079
4	N	-0.074
5	N	-0.139
6	H	0.125
7	H	0.165

	x	y	z	Total
	2.358	4.593	0.000	5.163
CHELPG
AIM
ESP

	x	y	z
x	6.388	0.141	0.000
y	0.141	6.298	0.000
z	0.000	0.000	3.134

<r²>	70.836
(<r²>)^1/2	8.416

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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