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	hartrees
Energy at 0K	-258.192830
Energy at 298.15K	-258.198364
HF Energy	-258.192830
Nuclear repulsion energy	166.207408

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3581	3526	63.05
2	A'	3227	3178	0.46
3	A'	1452	1430	14.71
4	A'	1404	1383	8.39
5	A'	1235	1216	3.70
6	A'	1212	1194	8.63
7	A'	1115	1098	16.45
8	A'	1025	1009	20.33
9	A'	994	979	4.72
10	A'	967	952	9.27
11	A'	913	899	8.62
12	A"	830	817	18.90
13	A"	725	714	7.00
14	A"	675	665	5.32
15	A"	568	559	75.33

Atom	x (Å)	y (Å)
C1	1.071	0.237
N2	0.000	1.057
N3	-1.125	0.302
N4	-0.726	-0.929
N5	0.642	-1.009
H6	2.098	0.567
H7	-0.059	2.065

	C1	N2	N3	N4	N5	H6	H7
C1		1.3484	2.1965	2.1418	1.3181	1.0794	2.1486
N2	1.3484		1.3549	2.1142	2.1635	2.1547	1.0094
N3	2.1965	1.3549		1.2934	2.1998	3.2342	2.0599
N4	2.1418	2.1142	1.2934		1.3701	3.1961	3.0666
N5	1.3181	2.1635	2.1998	1.3701		2.1465	3.1528
H6	1.0794	2.1547	3.2342	3.1961	2.1465		2.6263
H7	2.1486	1.0094	2.0599	3.0666	3.1528	2.6263

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.681	C1	N2	H7	130.814
C1	N5	N4	105.620	N2	C1	N5	108.450
N2	C1	H6	124.748	N2	N3	N4	105.915
N3	N2	H7	120.505	N3	N4	N5	111.334
N5	C1	H6	126.802

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

using model chemistry: B97D3/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	-0.078
2	N	0.357
3	N	-0.340
4	N	-0.169
5	N	-0.250
6	H	0.403
7	H	0.078

	x	y	z	Total
	2.435	4.625	0.000	5.227
CHELPG
AIM
ESP

	x	y	z
x	7.084	0.085	0.000
y	0.085	7.015	0.000
z	0.000	0.000	4.024

<r²>	70.849
(<r²>)^1/2	8.417

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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