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	hartrees
Energy at 0K	-258.035453
Energy at 298.15K	-258.041123
HF Energy	-258.035453
Nuclear repulsion energy	167.355613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3678	3539	96.22
2	A'	3309	3183	2.11
3	A'	1528	1470	15.79
4	A'	1484	1428	8.37
5	A'	1334	1284	13.22
6	A'	1286	1237	1.07
7	A'	1156	1112	9.00
8	A'	1106	1064	19.99
9	A'	1096	1054	29.83
10	A'	1024	986	1.74
11	A'	989	952	2.73
12	A"	862	829	18.64
13	A"	752	724	7.46
14	A"	700	673	8.39
15	A"	612	589	78.42

Atom	x (Å)	y (Å)
C1	1.065	0.233
N2	0.000	1.050
N3	-1.113	0.305
N4	-0.721	-0.921
N5	0.629	-1.007
H6	2.099	0.557
H7	-0.058	2.058

	C1	N2	N3	N4	N5	H6	H7
C1		1.3424	2.1793	2.1264	1.3143	1.0832	2.1428
N2	1.3424		1.3387	2.0981	2.1504	2.1556	1.0099
N3	2.1793	1.3387		1.2872	2.1805	3.2213	2.0456
N4	2.1264	2.0981	1.2872		1.3524	3.1836	3.0516
N5	1.3143	2.1504	2.1805	1.3524		2.1466	3.1406
H6	1.0832	2.1556	3.2213	3.1836	2.1466		2.6269
H7	2.1428	1.0099	2.0456	3.0516	3.1406	2.6269

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.747	C1	N2	H7	130.743
C1	N5	N4	105.752	N2	C1	N5	108.075
N2	C1	H6	125.080	N2	N3	N4	106.055
N3	N2	H7	120.511	N3	N4	N5	111.371
N5	C1	H6	126.844

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

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	0.882
2	N	0.008
3	N	-0.116
4	N	-0.261
5	N	-0.299
6	H	-0.164
7	H	-0.049

	x	y	z	Total
	2.536	4.759	0.000	5.392
CHELPG
AIM
ESP

	x	y	z
x	6.725	0.078	0.000
y	0.078	6.637	0.000
z	0.000	0.000	3.878

<r²>	70.142
(<r²>)^1/2	8.375

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

States and conformations

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