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	hartrees
Energy at 0K	-297.644707
Energy at 298.15K	-297.652145
Nuclear repulsion energy	228.858485

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3662	3539	60.67
2	A	3147	3041	3.34
3	A	3046	2943	14.79
4	A	1596	1542	48.76
5	A	1513	1462	1.54
6	A	1436	1388	2.00
7	A	1417	1369	28.78
8	A	1373	1326	5.55
9	A	1283	1239	20.66
10	A	1106	1069	2.00
11	A	1085	1048	16.64
12	A	1049	1014	16.80
13	A	1010	976	1.23
14	A	991	958	3.26
15	A	686	663	2.90
16	A	338	327	4.10
17	A	3096	2992	13.06
18	A	1504	1453	10.86
19	A	1080	1043	1.83
20	A	738	713	5.46
21	A	711	687	21.07
22	A	595	575	75.24
23	A	269	260	0.03
24	A	89	86	0.43

Atom	x (Å)	y (Å)	z (Å)
N1	-1.142	-0.055	0.000
C2	0.000	0.598	0.000
C3	0.181	2.076	0.000
H4	0.728	2.414	0.884
H5	0.728	2.414	-0.884
H6	-0.799	2.549	0.000
N7	0.991	-0.321	0.000
N8	0.445	-1.559	0.000
N9	-0.828	-1.382	0.000
H10	1.993	-0.210	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.3159	2.5079	3.2208	3.2208	2.6265	2.1498	2.1869	1.3637	3.1387
C2	1.3159		1.4882	2.1465	2.1465	2.1083	1.3515	2.2027	2.1460	2.1502
C3	2.5079	1.4882		1.0934	1.0934	1.0889	2.5294	3.6440	3.6013	2.9160
H4	3.2208	2.1465	1.0934		1.7687	1.7701	2.8858	4.0796	4.1959	3.0435
H5	3.2208	2.1465	1.0934	1.7687		1.7701	2.8858	4.0796	4.1959	3.0435
H6	2.6265	2.1083	1.0889	1.7701	1.7701		3.3826	4.2925	3.9309	3.9251
N7	2.1498	1.3515	2.5294	2.8858	2.8858	3.3826		1.3531	2.1054	1.0078
N8	2.1869	2.2027	3.6440	4.0796	4.0796	4.2925	1.3531		1.2851	2.0530
N9	1.3637	2.1460	3.6013	4.1959	4.1959	3.9309	2.1054	1.2851		3.0540
H10	3.1387	2.1502	2.9160	3.0435	3.0435	3.9251	1.0078	2.0530	3.0540

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.749	N1	C2	N7	107.396
N1	N9	N8	111.273	C2	N1	N9	106.414
C2	C3	H4	111.580	C2	C3	H5	111.580
C2	C3	H6	108.798	C2	N7	N8	109.060
C2	N7	H10	130.826	C3	C2	N7	125.855
H4	C3	H5	107.962	H4	C3	H6	108.411
H5	C3	H6	108.411	N7	N8	N9	105.857
N8	N7	H10	120.114

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

using model chemistry: B3LYP/6-311G*

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	ESP
1	N	-0.255	-0.446
2	C	0.420	0.634
3	C	-0.680	-0.650
4	H	0.237	0.167
5	H	0.237	0.167
6	H	0.261	0.203
7	N	-0.479	-0.006
8	N	-0.015	-0.257
9	N	-0.094	-0.046
10	H	0.369	0.233

	x	y	z	Total
	4.199	3.969	0.000	5.778
CHELPG
AIM
ESP	4.101	3.833	0.000	5.614

	x	y	z
x	6.948	0.280	0.000
y	0.280	8.337	0.000
z	0.000	0.000	4.047

<r²>	128.913
(<r²>)^1/2	11.354

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

using model chemistry: B3LYP/6-311G*

States and conformations

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