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	hartrees
Energy at 0K	-297.606455
Energy at 298.15K	-297.613707
Nuclear repulsion energy	226.796864

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3528	3518	48.06
2	A	3064	3054	2.42
3	A	2968	2959	14.03
4	A	1507	1502	41.93
5	A	1457	1453	3.57
6	A	1386	1382	1.12
7	A	1343	1339	24.70
8	A	1290	1286	3.24
9	A	1185	1181	14.80
10	A	1052	1049	1.22
11	A	1023	1020	17.13
12	A	973	970	0.93
13	A	938	935	9.08
14	A	910	907	10.49
15	A	661	659	2.02
16	A	330	329	3.60
17	A	3011	3002	9.84
18	A	1453	1449	7.50
19	A	1043	1040	1.19
20	A	708	706	3.97
21	A	680	678	13.40
22	A	535	534	61.95
23	A	260	259	0.01
24	A	80	79	0.40

Atom	x (Å)	y (Å)	z (Å)
N1	-1.154	-0.052	0.000
C2	0.000	0.605	0.000
C3	0.180	2.089	0.000
H4	0.731	2.426	0.887
H5	0.731	2.426	-0.887
H6	-0.804	2.564	0.000
N7	1.000	-0.317	0.000
N8	0.453	-1.575	0.000
N9	-0.835	-1.396	0.000
H10	2.008	-0.200	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.3277	2.5219	3.2369	3.2369	2.6384	2.1707	2.2144	1.3824	3.1654
C2	1.3277		1.4945	2.1534	2.1534	2.1173	1.3602	2.2263	2.1684	2.1630
C3	2.5219	1.4945		1.0975	1.0975	1.0929	2.5412	3.6734	3.6297	2.9284
H4	3.2369	2.1534	1.0975		1.7749	1.7784	2.8950	4.1072	4.2246	3.0513
H5	3.2369	2.1534	1.0975	1.7749		1.7784	2.8950	4.1072	4.2246	3.0513
H6	2.6384	2.1173	1.0929	1.7784	1.7784		3.3988	4.3250	3.9601	3.9423
N7	2.1707	1.3602	2.5412	2.8950	2.8950	3.3988		1.3719	2.1290	1.0143
N8	2.2144	2.2263	3.6734	4.1072	4.1072	4.3250	1.3719		1.3000	2.0756
N9	1.3824	2.1684	3.6297	4.2246	4.2246	3.9601	2.1290	1.3000		3.0841
H10	3.1654	2.1630	2.9284	3.0513	3.0513	3.9423	1.0143	2.0756	3.0841

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.556	N1	C2	N7	107.714
N1	N9	N8	111.248	C2	N1	N9	106.266
C2	C3	H4	111.440	C2	C3	H5	111.440
C2	C3	H6	108.838	C2	N7	N8	109.149
C2	N7	H10	130.712	C3	C2	N7	125.730
H4	C3	H5	107.918	H4	C3	H6	108.561
H5	C3	H6	108.561	N7	N8	N9	105.623
N8	N7	H10	120.139

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

using model chemistry: BLYP/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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Number	Element	Mulliken
1	N	-0.135
2	C	0.109
3	C	-0.276
4	H	0.106
5	H	0.106
6	H	0.123
7	N	-0.029
8	N	-0.084
9	N	-0.078
10	H	0.159

	x	y	z	Total
	4.004	3.892	0.000	5.584
CHELPG
AIM
ESP

<r²>	130.733
(<r²>)^1/2	11.434

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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