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	hartrees
Energy at 0K	-258.350521
Energy at 298.15K	-258.356142
HF Energy	-258.350521
Nuclear repulsion energy	167.148822

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3643	3525	91.30
2	A'	3276	3170	1.67
3	A'	1505	1456	17.10
4	A'	1450	1403	9.27
5	A'	1288	1247	11.93
6	A'	1263	1222	3.33
7	A'	1143	1106	17.13
8	A'	1061	1026	26.16
9	A'	1027	993	15.32
10	A'	1011	979	0.03
11	A'	961	929	5.60
12	A"	873	845	16.01
13	A"	744	720	7.33
14	A"	693	670	5.89
15	A"	591	572	81.53

Atom	x (Å)	y (Å)
C1	1.065	0.235
N2	0.000	1.052
N3	-1.117	0.299
N4	-0.723	-0.924
N5	0.637	-1.003
H6	2.090	0.560
H7	-0.061	2.057

	C1	N2	N3	N4	N5	H6	H7
C1		1.3422	2.1831	2.1303	1.3098	1.0752	2.1412
N2	1.3422		1.3476	2.1038	2.1515	2.1469	1.0063
N3	2.1831	1.3476		1.2844	2.1845	3.2177	2.0511
N4	2.1303	2.1038	1.2844		1.3622	3.1800	3.0529
N5	1.3098	2.1515	2.1845	1.3622		2.1339	3.1380
H6	1.0752	2.1469	3.2177	3.1800	2.1339		2.6198
H7	2.1412	1.0063	2.0511	3.0529	3.1380	2.6198

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.506	C1	N2	H7	130.949
C1	N5	N4	105.727	N2	C1	N5	108.437
N2	C1	H6	124.898	N2	N3	N4	106.107
N3	N2	H7	120.545	N3	N4	N5	111.224
N5	C1	H6	126.665

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

using model chemistry: B3LYPultrafine/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	-0.182
2	N	0.239
3	N	-0.283
4	N	-0.169
5	N	-0.239
6	H	0.518
7	H	0.115

	x	y	z	Total
	2.501	4.726	0.000	5.347
CHELPG
AIM
ESP

	x	y	z
x	6.810	0.077	0.000
y	0.077	6.750	0.000
z	0.000	0.000	3.947

<r²>	70.370
(<r²>)^1/2	8.389

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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