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	hartrees
Energy at 0K	-297.319687
Energy at 298.15K	-297.327020
Nuclear repulsion energy	227.573025

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3556	3524	55.28
2	A	3088	3060	1.41
3	A	2982	2955	11.82
4	A	1537	1523	44.83
5	A	1449	1436	0.74
6	A	1368	1355	2.77
7	A	1364	1352	29.13
8	A	1310	1298	2.79
9	A	1216	1205	18.26
10	A	1074	1065	1.16
11	A	1044	1034	16.88
12	A	1005	996	15.85
13	A	973	964	1.83
14	A	955	946	0.98
15	A	674	668	2.41
16	A	327	324	3.94
17	A	3041	3013	7.94
18	A	1436	1423	10.70
19	A	1028	1019	1.94
20	A	716	709	6.24
21	A	687	681	23.80
22	A	589	584	57.19
23	A	260	258	0.02
24	A	85	84	0.29

Atom	x (Å)	y (Å)	z (Å)
N1	-1.151	-0.058	0.000
C2	0.000	0.604	0.000
C3	0.174	2.082	0.000
H4	0.723	2.425	0.891
H5	0.723	2.425	-0.891
H6	-0.818	2.549	0.000
N7	0.997	-0.317	0.000
N8	0.457	-1.566	0.000
N9	-0.830	-1.389	0.000
H10	2.007	-0.200	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.3274	2.5167	3.2353	3.2353	2.6282	2.1639	2.2047	1.3690	3.1612
C2	1.3274		1.4883	2.1523	2.1523	2.1103	1.3576	2.2176	2.1581	2.1620
C3	2.5167	1.4883		1.1010	1.1010	1.0967	2.5363	3.6589	3.6126	2.9265
H4	3.2353	2.1523	1.1010		1.7820	1.7839	2.8962	4.0978	4.2125	3.0547
H5	3.2353	2.1523	1.1010	1.7820		1.7839	2.8962	4.0978	4.2125	3.0547
H6	2.6282	2.1103	1.0967	1.7839	1.7839		3.3928	4.3083	3.9378	3.9416
N7	2.1639	1.3576	2.5363	2.8962	2.8962	3.3928		1.3609	2.1179	1.0165
N8	2.2047	2.2176	3.6589	4.0978	4.0978	4.3083	1.3609		1.2988	2.0664
N9	1.3690	2.1581	3.6126	4.2125	4.2125	3.9378	2.1179	1.2988		3.0757
H10	3.1612	2.1620	2.9265	3.0547	3.0547	3.9416	1.0165	2.0664	3.0757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.619	N1	C2	N7	107.393
N1	N9	N8	111.437	C2	N1	N9	106.315
C2	C3	H4	111.577	C2	C3	H5	111.577
C2	C3	H6	108.500	C2	N7	N8	109.321
C2	N7	H10	130.645	C3	C2	N7	125.989
H4	C3	H5	108.043	H4	C3	H6	108.529
H5	C3	H6	108.529	N7	N8	N9	105.535
N8	N7	H10	120.034

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	N	-0.252
2	C	0.301
3	C	-0.314
4	H	0.150
5	H	0.150
6	H	0.165
7	N	-0.316
8	N	-0.030
9	N	-0.098
10	H	0.244

	x	y	z	Total
	4.088	3.943	0.000	5.680
CHELPG
AIM
ESP

	x	y	z
x	7.251	0.286	0.000
y	0.286	8.835	0.000
z	0.000	0.000	4.176

<r²>	129.824
(<r²>)^1/2	11.394

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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