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	hartrees
Energy at 0K	-295.826596
Energy at 298.15K	-295.833709
Nuclear repulsion energy	220.981645

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3452	3433	43.92
2	A	3087	3070	1.66
3	A	2984	2968	10.02
4	A	1514	1505	9.53
5	A	1451	1443	20.73
6	A	1423	1415	28.59
7	A	1283	1276	20.12
8	A	1241	1234	6.59
9	A	1029	1023	0.84
10	A	1003	997	0.88
11	A	982	977	0.29
12	A	943	938	12.15
13	A	792	787	7.11
14	A	737	733	17.85
15	A	638	634	0.75
16	A	312	310	2.72
17	A	3029	3012	9.86
18	A	1522	1514	11.28
19	A	1078	1072	5.21
20	A	670	666	6.77
21	A	642	639	27.24
22	A	578	574	89.36
23	A	257	255	0.07
24	A	114	113	0.10

Atom	x (Å)	y (Å)	z (Å)
N1	-1.188	-0.019	0.000
C2	0.000	0.617	0.000
C3	0.176	2.111	0.000
H4	0.727	2.446	0.895
H5	0.727	2.446	-0.895
H6	-0.819	2.575	0.000
N7	1.030	-0.290	0.000
N8	0.482	-1.626	0.000
N9	-0.858	-1.447	0.000
H10	2.043	-0.153	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.3478	2.5291	3.2471	3.2471	2.6205	2.2347	2.3177	1.4657	3.2341
C2	1.3478		1.5034	2.1615	2.1615	2.1220	1.3732	2.2947	2.2361	2.1839
C3	2.5291	1.5034		1.1032	1.1032	1.0980	2.5484	3.7490	3.7052	2.9346
H4	3.2471	2.1615	1.1032		1.7903	1.7909	2.8948	4.1761	4.2976	3.0478
H5	3.2471	2.1615	1.1032	1.7903		1.7909	2.8948	4.1761	4.2976	3.0478
H6	2.6205	2.1220	1.0980	1.7909	1.7909		3.4104	4.3980	4.0227	3.9543
N7	2.2347	1.3732	2.5484	2.8948	2.8948	3.4104		1.4435	2.2145	1.0224
N8	2.3177	2.2947	3.7490	4.1761	4.1761	4.3980	1.4435		1.3524	2.1460
N9	1.4657	2.2361	3.7052	4.2976	4.2976	4.0227	2.2145	1.3524		3.1770
H10	3.2341	2.1839	2.9346	3.0478	3.0478	3.9543	1.0224	2.1460	3.1770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	124.914	N1	C2	N7	110.419
N1	N9	N8	110.594	C2	N1	N9	105.184
C2	C3	H4	111.112	C2	C3	H5	111.112
C2	C3	H6	108.311	C2	N7	N8	109.088
C2	N7	H10	130.899	C3	C2	N7	124.667
H4	C3	H5	108.469	H4	C3	H6	108.894
H5	C3	H6	108.894	N7	N8	N9	104.715
N8	N7	H10	120.013

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

using model chemistry: BLYP/3-21G

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	-0.339
2	C	0.544
3	C	-0.574
4	H	0.213
5	H	0.213
6	H	0.238
7	N	-0.504
8	N	-0.042
9	N	-0.083
10	H	0.333

	x	y	z	Total
	4.074	3.937	0.000	5.666
CHELPG
AIM
ESP

<r²>	135.046
(<r²>)^1/2	11.621

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

using model chemistry: BLYP/3-21G

States and conformations

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