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	hartrees
Energy at 0K	-258.258005
Energy at 298.15K	-258.263682
HF Energy	-258.258005
Nuclear repulsion energy	168.320284

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3684	3531	97.33
2	A'	3303	3166	1.54
3	A'	1535	1471	16.96
4	A'	1485	1423	9.42
5	A'	1331	1276	12.85
6	A'	1289	1236	1.76
7	A'	1160	1112	12.11
8	A'	1092	1047	28.15
9	A'	1085	1040	18.68
10	A'	1024	981	1.09
11	A'	988	947	2.84
12	A"	881	845	15.70
13	A"	754	723	8.28
14	A"	703	674	9.26
15	A"	620	594	76.55

Atom	x (Å)	y (Å)
C1	1.059	0.229
N2	0.000	1.046
N3	-1.105	0.298
N4	-0.720	-0.913
N5	0.628	-0.999
H6	2.083	0.552
H7	-0.060	2.047

	C1	N2	N3	N4	N5	H6	H7
C1		1.3373	2.1654	2.1140	1.3019	1.0738	2.1350
N2	1.3373		1.3347	2.0866	2.1394	2.1413	1.0032
N3	2.1654	1.3347		1.2702	2.1649	3.1988	2.0378
N4	2.1140	2.0866	1.2702		1.3509	3.1626	3.0325
N5	1.3019	2.1394	2.1649	1.3509		2.1265	3.1233
H6	1.0738	2.1413	3.1988	3.1626	2.1265		2.6141
H7	2.1350	1.0032	2.0378	3.0325	3.1233	2.6141

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.270	C1	N2	H7	131.087
C1	N5	N4	105.653	N2	C1	N5	108.307
N2	C1	H6	124.908	N2	N3	N4	106.435
N3	N2	H7	120.643	N3	N4	N5	111.336
N5	C1	H6	126.786

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

using model chemistry: B1B95/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	-0.222
2	N	0.182
3	N	-0.283
4	N	-0.162
5	N	-0.278
6	H	0.602
7	H	0.161

	x	y	z	Total
	2.486	4.714	0.000	5.330
CHELPG
AIM
ESP

	x	y	z
x	6.639	0.076	0.000
y	0.076	6.561	0.000
z	0.000	0.000	3.852

<r²>	69.421
(<r²>)^1/2	8.332

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

using model chemistry: B1B95/aug-cc-pVTZ

States and conformations

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