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	hartrees
Energy at 0K	-297.518577
Energy at 298.15K	-297.525757
Nuclear repulsion energy	225.793134

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3537	3518	54.76
2	A	3079	3062	2.07
3	A	2975	2960	15.38
4	A	1510	1502	43.81
5	A	1458	1450	3.19
6	A	1385	1377	0.68
7	A	1347	1340	29.24
8	A	1290	1283	2.96
9	A	1188	1182	18.94
10	A	1050	1044	0.27
11	A	1019	1014	19.57
12	A	975	969	4.57
13	A	953	948	7.31
14	A	928	923	8.11
15	A	659	656	1.94
16	A	329	327	3.59
17	A	3028	3012	8.85
18	A	1454	1446	10.45
19	A	1037	1032	1.22
20	A	696	692	3.54
21	A	668	665	21.07
22	A	523	521	67.76
23	A	255	253	0.02
24	A	66	65	0.48

Atom	x (Å)	y (Å)	z (Å)
N1	-1.159	-0.057	0.000
C2	0.000	0.609	0.000
C3	0.175	2.098	0.000
H4	0.724	2.440	0.892
H5	0.724	2.440	-0.892
H6	-0.817	2.569	0.000
N7	1.006	-0.316	0.000
N8	0.461	-1.581	0.000
N9	-0.836	-1.403	0.000
H10	2.018	-0.198	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.3359	2.5337	3.2516	3.2516	2.6475	2.1798	2.2238	1.3845	3.1795
C2	1.3359		1.4997	2.1619	2.1619	2.1238	1.3661	2.2373	2.1784	2.1731
C3	2.5337	1.4997		1.1024	1.1024	1.0980	2.5530	3.6900	3.6440	2.9445
H4	3.2516	2.1619	1.1024		1.7850	1.7861	2.9101	4.1267	4.2423	3.0705
H5	3.2516	2.1619	1.1024	1.7850		1.7861	2.9101	4.1267	4.2423	3.0705
H6	2.6475	2.1238	1.0980	1.7861	1.7861		3.4125	4.3420	3.9718	3.9617
N7	2.1798	1.3661	2.5530	2.9101	2.9101	3.4125		1.3773	2.1387	1.0189
N8	2.2238	2.2373	3.6900	4.1267	4.1267	4.3420	1.3773		1.3089	2.0823
N9	1.3845	2.1784	3.6440	4.2423	4.2423	3.9718	2.1387	1.3089		3.0977
H10	3.1795	2.1731	2.9445	3.0705	3.0705	3.9617	1.0189	2.0823	3.0977

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.549	N1	C2	N7	107.548
N1	N9	N8	111.276	C2	N1	N9	106.394
C2	C3	H4	111.456	C2	C3	H5	111.456
C2	C3	H6	108.701	C2	N7	N8	109.278
C2	N7	H10	130.779	C3	C2	N7	125.903
H4	C3	H5	108.105	H4	C3	H6	108.520
H5	C3	H6	108.520	N7	N8	N9	105.503
N8	N7	H10	119.943

All results from a given calculation for C₂H₄N₄ (1H-Tetrazole, 5-methyl-)

using model chemistry: BLYP/6-31+G**

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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Number	Element	Mulliken
1	N	-0.185
2	C	0.207
3	C	-0.562
4	H	0.174
5	H	0.174
6	H	0.193
7	N	-0.234
8	N	-0.031
9	N	-0.041
10	H	0.303

	x	y	z	Total
	4.185	4.222	0.000	5.945
CHELPG
AIM
ESP

<r²>	132.125
(<r²>)^1/2	11.495

All results from a given calculation for C2H4N4 (1H-Tetrazole, 5-methyl-)

using model chemistry: BLYP/6-31+G**

States and conformations

All results from a given calculation for C₂H₄N₄ (1H-Tetrazole, 5-methyl-)