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	hartrees
Energy at 0K	-258.167322
Energy at 298.15K	-258.172939
HF Energy	-257.843455
Nuclear repulsion energy	166.825764

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3660	3518	98.84
2	A'	3302	3174	2.24
3	A'	1493	1435	17.18
4	A'	1453	1397	10.15
5	A'	1260	1211	0.37
6	A'	1248	1200	12.54
7	A'	1145	1100	15.66
8	A'	1059	1018	28.34
9	A'	1036	995	13.59
10	A'	1007	968	0.09
11	A'	956	919	4.99
12	A"	869	835	17.15
13	A"	739	711	8.50
14	A"	693	666	7.23
15	A"	594	570	78.74

Atom	x (Å)	y (Å)
C1	1.066	0.237
N2	0.000	1.053
N3	-1.120	0.302
N4	-0.722	-0.927
N5	0.639	-1.005
H6	2.089	0.563
H7	-0.060	2.057

	C1	N2	N3	N4	N5	H6	H7
C1		1.3424	2.1864	2.1337	1.3135	1.0739	2.1403
N2	1.3424		1.3482	2.1083	2.1556	2.1454	1.0058
N3	2.1864	1.3482		1.2924	2.1917	3.2191	2.0499
N4	2.1337	2.1083	1.2924		1.3637	3.1820	3.0573
N5	1.3135	2.1556	2.1917	1.3637		2.1361	3.1414
H6	1.0739	2.1454	3.2191	3.1820	2.1361		2.6171
H7	2.1403	1.0058	2.0499	3.0573	3.1414	2.6171

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.701	C1	N2	H7	130.881
C1	N5	N4	105.675	N2	C1	N5	108.501
N2	C1	H6	124.846	N2	N3	N4	105.939
N3	N2	H7	120.418	N3	N4	N5	111.184
N5	C1	H6	126.653

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

using model chemistry: B2PLYP/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	-0.244
2	N	0.214
3	N	-0.267
4	N	-0.168
5	N	-0.236
6	H	0.558
7	H	0.143

	x	y	z	Total
	2.516	4.757	0.000	5.381
CHELPG
AIM
ESP

	x	y	z
x	6.824	0.082	0.000
y	0.082	6.738	0.000
z	0.000	0.000	3.958

<r²>	70.613
(<r²>)^1/2	8.403

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

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

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