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	hartrees
Energy at 0K	-257.924881
Energy at 298.15K	-257.930514
HF Energy	-256.843593
Nuclear repulsion energy	166.987035

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3700	3540
2	A'	3317	3174
3	A'	1516	1451
4	A'	1477	1414
5	A'	1289	1233
6	A'	1273	1218
7	A'	1157	1107
8	A'	1065	1019
9	A'	1048	1003
10	A'	1008	965
11	A'	961	919
12	A"	899	860
13	A"	739	707
14	A"	693	663
15	A"	591	566

Atom	x (Å)	y (Å)
C1	1.063	0.235
N2	0.000	1.054
N3	-1.118	0.302
N4	-0.723	-0.924
N5	0.641	-1.006
H6	2.082	0.562
H7	-0.059	2.055

	C1	N2	N3	N4	N5	H6	H7
C1		1.3416	2.1823	2.1291	1.3112	1.0706	2.1376
N2	1.3416		1.3474	2.1058	2.1574	2.1395	1.0029
N3	2.1823	1.3474		1.2884	2.1925	3.2112	2.0481
N4	2.1291	2.1058	1.2884		1.3663	3.1746	3.0521
N5	1.3112	2.1574	2.1925	1.3663		2.1302	3.1401
H6	1.0706	2.1395	3.2112	3.1746	2.1302		2.6100
H7	2.1376	1.0029	2.0481	3.0521	3.1401	2.6100

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.497	C1	N2	H7	130.958
C1	N5	N4	105.322	N2	C1	N5	108.828
N2	C1	H6	124.616	N2	N3	N4	106.029
N3	N2	H7	120.545	N3	N4	N5	111.324
N5	C1	H6	126.557

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

using model chemistry: QCISD(T)=FULL/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
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for CH2N4 (1H-Tetrazole)

using model chemistry: QCISD(T)=FULL/cc-pVTZ

States and conformations

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