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	hartrees
Energy at 0K	-258.001267
Energy at 298.15K	-258.006787
HF Energy	-258.001267
Nuclear repulsion energy	165.317264

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3532	3511	63.87
2	A'	3216	3197	1.30
3	A'	1445	1436	11.08
4	A'	1407	1399	6.86
5	A'	1237	1230	7.67
6	A'	1204	1197	6.34
7	A'	1105	1098	14.30
8	A'	1024	1018	22.33
9	A'	1013	1007	18.00
10	A'	970	964	2.37
11	A'	929	924	4.00
12	A"	807	803	20.42
13	A"	720	715	7.77
14	A"	672	668	6.75
15	A"	566	563	66.97

Atom	x (Å)	y (Å)
C1	1.075	0.236
N2	0.000	1.062
N3	-1.130	0.308
N4	-0.727	-0.932
N5	0.642	-1.019
H6	2.116	0.570
H7	-0.056	2.083

	C1	N2	N3	N4	N5	H6	H7
C1		1.3557	2.2060	2.1472	1.3275	1.0939	2.1658
N2	1.3557		1.3586	2.1227	2.1780	2.1729	1.0222
N3	2.2060	1.3586		1.3039	2.2137	3.2570	2.0745
N4	2.1472	2.1227	1.3039		1.3716	3.2157	3.0887
N5	1.3275	2.1780	2.2137	1.3716		2.1677	3.1795
H6	1.0939	2.1729	3.2570	3.2157	2.1677		2.6475
H7	2.1658	1.0222	2.0745	3.0887	3.1795	2.6475

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.725	C1	N2	H7	130.701
C1	N5	N4	105.398	N2	C1	N5	108.522
N2	C1	H6	124.665	N2	N3	N4	105.715
N3	N2	H7	120.574	N3	N4	N5	111.640
N5	C1	H6	126.813

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

using model chemistry: PBEPBEultrafine/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	0.187
2	N	-0.028
3	N	-0.071
4	N	-0.089
5	N	-0.172
6	H	0.054
7	H	0.118

	x	y	z	Total
	2.296	4.530	0.000	5.078
CHELPG
AIM
ESP

	x	y	z
x	5.845	0.182	0.000
y	0.182	5.727	0.000
z	0.000	0.000	2.417

<r²>	71.021
(<r²>)^1/2	8.427

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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