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	hartrees
Energy at 0K	-53.166099
Energy at 298.15K	-53.173474
Nuclear repulsion energy	117.399774

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3664	3570	61.51
2	A	3137	3057	4.86
3	A	3011	2934	18.40
4	A	1548	1509	54.25
5	A	1509	1471	6.82
6	A	1447	1410	4.86
7	A	1345	1310	27.84
8	A	1340	1306	3.86
9	A	1173	1143	10.35
10	A	1061	1034	2.67
11	A	1025	998	11.20
12	A	1008	982	7.34
13	A	966	941	10.49
14	A	914	891	9.25
15	A	667	650	2.53
16	A	329	320	3.76
17	A	3085	3007	17.91
18	A	1509	1470	15.43
19	A	1086	1058	2.34
20	A	728	709	122.53
21	A	686	668	1.82
22	A	650	634	5.29
23	A	252	246	0.09
24	A	85	83	0.29

Atom	x (Å)	y (Å)	z (Å)
N1	-1.197	-0.051	0.000
C2	0.000	0.581	0.000
C3	0.215	2.070	0.000
H4	0.769	2.394	0.889
H5	0.769	2.394	-0.889
H6	-0.761	2.562	0.000
N7	0.986	-0.381	0.000
N8	0.402	-1.659	0.000
N9	-0.917	-1.442	0.000
H10	1.992	-0.289	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.3534	2.5478	3.2612	3.2612	2.6486	2.2075	2.2681	1.4191	3.1980
C2	1.3534		1.5049	2.1615	2.1615	2.1221	1.3767	2.2754	2.2206	2.1736
C3	2.5478	1.5049		1.0972	1.0972	1.0923	2.5691	3.7338	3.6898	2.9539
H4	3.2612	2.1615	1.0972		1.7789	1.7779	2.9217	4.1657	4.2836	3.0799
H5	3.2612	2.1615	1.0972	1.7789		1.7779	2.9217	4.1657	4.2836	3.0799
H6	2.6486	2.1221	1.0923	1.7779	1.7779		3.4215	4.3779	4.0066	3.9630
N7	2.2075	1.3767	2.5691	2.9217	2.9217	3.4215		1.4052	2.1786	1.0105
N8	2.2681	2.2754	3.7338	4.1657	4.1657	4.3779	1.4052		1.3369	2.0984
N9	1.4191	2.2206	3.6898	4.2836	4.2836	4.0066	2.1786	1.3369		3.1289
H10	3.1980	2.1736	2.9539	3.0799	3.0799	3.9630	1.0105	2.0984	3.1289

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.007	N1	C2	N7	107.914
N1	N9	N8	110.732	C2	N1	N9	106.419
C2	C3	H4	111.367	C2	C3	H5	111.367
C2	C3	H6	108.545	C2	N7	N8	109.749
C2	N7	H10	130.537	C3	C2	N7	126.078
H4	C3	H5	108.317	H4	C3	H6	108.585
H5	C3	H6	108.585	N7	N8	N9	105.185
N8	N7	H10	119.714

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

using model chemistry: B3LYP/CEP-121G

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	0.015
2	C	0.064
3	C	-0.618
4	H	0.182
5	H	0.182
6	H	0.210
7	N	-0.322
8	N	0.023
9	N	-0.089
10	H	0.352

	x	y	z	Total
	4.647	4.355	0.000	6.369
CHELPG
AIM
ESP

	x	y	z
x	7.448	0.325	0.000
y	0.325	8.782	0.000
z	0.000	0.000	4.317

<r²>	108.688
(<r²>)^1/2	10.425

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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