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	hartrees
Energy at 0K	-258.076463
Energy at 298.15K	-258.082000
HF Energy	-258.076463
Nuclear repulsion energy	165.979329

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3547	3524	67.12
2	A'	3204	3184	1.35
3	A'	1442	1433	13.34
4	A'	1401	1392	7.88
5	A'	1229	1221	3.20
6	A'	1205	1197	8.91
7	A'	1109	1101	14.38
8	A'	1020	1014	25.84
9	A'	997	990	10.26
10	A'	971	965	2.56
11	A'	926	920	5.62
12	A"	824	819	19.55
13	A"	721	716	7.49
14	A"	673	669	6.46
15	A"	579	575	72.74

Atom	x (Å)	y (Å)
C1	1.071	0.238
N2	0.000	1.058
N3	-1.126	0.304
N4	-0.725	-0.931
N5	0.641	-1.011
H6	2.104	0.568
H7	-0.060	2.071

	C1	N2	N3	N4	N5	H6	H7
C1		1.3486	2.1982	2.1427	1.3211	1.0841	2.1540
N2	1.3486		1.3556	2.1169	2.1664	2.1599	1.0150
N3	2.1982	1.3556		1.2984	2.2032	3.2408	2.0641
N4	2.1427	2.1169	1.2984		1.3686	3.2010	3.0748
N5	1.3211	2.1664	2.2032	1.3686		2.1522	3.1613
H6	1.0841	2.1599	3.2408	3.2010	2.1522		2.6348
H7	2.1540	1.0150	2.0641	3.0748	3.1613	2.6348

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.753	C1	N2	H7	130.847
C1	N5	N4	105.607	N2	C1	N5	108.471
N2	C1	H6	124.848	N2	N3	N4	105.790
N3	N2	H7	120.400	N3	N4	N5	111.379
N5	C1	H6	126.681

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

using model chemistry: PBEPBE/aug-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	-0.154
2	N	0.230
3	N	-0.307
4	N	-0.165
5	N	-0.232
6	H	0.500
7	H	0.128

	x	y	z	Total
	2.438	4.642	0.000	5.243
CHELPG
AIM
ESP

	x	y	z
x	7.145	0.087	0.000
y	0.087	7.084	0.000
z	0.000	0.000	4.049

<r²>	71.114
(<r²>)^1/2	8.433

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

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

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