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	hartrees
Energy at 0K	-257.617172
Energy at 298.15K	-257.622737
HF Energy	-256.771703
Nuclear repulsion energy	165.417678

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3669	3534
2	A'	3311	3189
3	A'	1507	1451
4	A'	1473	1419
5	A'	1285	1238
6	A'	1258	1212
7	A'	1141	1099
8	A'	1060	1021
9	A'	1049	1010
10	A'	1000	963
11	A'	954	919
12	A"	848	817
13	A"	727	700
14	A"	682	657
15	A"	541	521

Atom	x (Å)	y (Å)
C1	1.074	0.235
N2	0.000	1.063
N3	-1.128	0.308
N4	-0.730	-0.931
N5	0.644	-1.019
H6	2.111	0.567
H7	-0.057	2.076

	C1	N2	N3	N4	N5	H6	H7
C1		1.3559	2.2026	2.1473	1.3255	1.0891	2.1611
N2	1.3559		1.3570	2.1229	2.1791	2.1681	1.0152
N3	2.2026	1.3570		1.3010	2.2134	3.2488	2.0673
N4	2.1473	2.1229	1.3010		1.3764	3.2114	3.0815
N5	1.3255	2.1791	2.2134	1.3764		2.1607	3.1738
H6	1.0891	2.1681	3.2488	3.2114	2.1607		2.6413
H7	2.1611	1.0152	2.0673	3.0815	3.1738	2.6413

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.563	C1	N2	H7	130.861
C1	N5	N4	105.248	N2	C1	N5	108.713
N2	C1	H6	124.579	N2	N3	N4	105.991
N3	N2	H7	120.576	N3	N4	N5	111.485
N5	C1	H6	126.707

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

using model chemistry: CCSD(T)=FULL/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
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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: CCSD(T)=FULL/cc-pVDZ

States and conformations

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