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	hartrees
Energy at 0K	-297.266165
Energy at 298.15K	-297.273480
Nuclear repulsion energy	227.546278

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3567	3530	52.71
2	A	3100	3068	0.77
3	A	2988	2957	10.96
4	A	1536	1520	42.31
5	A	1450	1435	0.24
6	A	1368	1354	24.45
7	A	1364	1350	0.69
8	A	1309	1296	2.34
9	A	1215	1203	15.00
10	A	1082	1071	1.37
11	A	1045	1034	13.30
12	A	1026	1015	21.45
13	A	982	972	0.97
14	A	957	947	0.29
15	A	675	668	2.72
16	A	326	322	3.65
17	A	3052	3020	5.63
18	A	1434	1419	8.37
19	A	1028	1017	2.22
20	A	719	712	5.09
21	A	687	679	13.99
22	A	563	558	58.39
23	A	264	262	0.06
24	A	84	83	0.37

Atom	x (Å)	y (Å)	z (Å)
N1	-1.153	-0.059	0.000
C2	0.000	0.603	0.000
C3	0.177	2.081	0.000
H4	0.728	2.424	0.891
H5	0.728	2.424	-0.891
H6	-0.815	2.553	0.000
N7	0.996	-0.317	0.000
N8	0.459	-1.565	0.000
N9	-0.831	-1.388	0.000
H10	2.005	-0.199	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.3299	2.5199	3.2403	3.2403	2.6338	2.1646	2.2063	1.3677	3.1611
C2	1.3299		1.4886	2.1541	2.1541	2.1133	1.3554	2.2157	2.1578	2.1590
C3	2.5199	1.4886		1.1022	1.1022	1.0981	2.5336	3.6566	3.6128	2.9219
H4	3.2403	2.1541	1.1022		1.7815	1.7860	2.8942	4.0959	4.2142	3.0499
H5	3.2403	2.1541	1.1022	1.7815		1.7860	2.8942	4.0959	4.2142	3.0499
H6	2.6338	2.1133	1.0981	1.7860	1.7860		3.3928	4.3101	3.9412	3.9394
N7	2.1646	1.3554	2.5336	2.8942	2.8942	3.3928		1.3585	2.1182	1.0157
N8	2.2063	2.2157	3.6566	4.0959	4.0959	4.3101	1.3585		1.3026	2.0626
N9	1.3677	2.1578	3.6128	4.2142	4.2142	3.9412	2.1182	1.3026		3.0754
H10	3.1611	2.1590	2.9219	3.0499	3.0499	3.9394	1.0157	2.0626	3.0754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.678	N1	C2	N7	107.428
N1	N9	N8	111.404	C2	N1	N9	106.231
C2	C3	H4	111.623	C2	C3	H5	111.623
C2	C3	H6	108.625	C2	N7	N8	109.457
C2	N7	H10	130.614	C3	C2	N7	125.894
H4	C3	H5	107.824	H4	C3	H6	108.528
H5	C3	H6	108.528	N7	N8	N9	105.479
N8	N7	H10	119.929

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

using model chemistry: PBEPBE/6-31G(2df,p)

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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Number	Element	Mulliken
1	N	-0.268
2	C	0.453
3	C	-0.534
4	H	0.161
5	H	0.161
6	H	0.184
7	N	-0.251
8	N	-0.089
9	N	-0.101
10	H	0.285

	x	y	z	Total
	3.959	3.861	0.000	5.530
CHELPG
AIM
ESP

	x	y	z
x	7.102	0.294	0.000
y	0.294	8.740	0.000
z	0.000	0.000	4.206

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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