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	hartrees
Energy at 0K	-297.374770
Energy at 298.15K	-297.382263
HF Energy	-297.374770
Nuclear repulsion energy	230.475552

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3681	3538	79.72
2	A'	3169	3046	0.83
3	A'	3061	2942	9.62
4	A'	1616	1554	50.64
5	A'	1503	1444	0.38
6	A'	1429	1374	30.35
7	A'	1423	1368	3.39
8	A'	1387	1333	2.23
9	A'	1301	1251	16.47
10	A'	1138	1093	6.23
11	A'	1105	1062	1.29
12	A'	1087	1045	31.62
13	A'	1036	996	0.64
14	A'	994	956	0.44
15	A'	699	672	2.79
16	A'	340	327	4.23
17	A"	3122	3001	5.82
18	A"	1480	1422	9.21
19	A"	1068	1027	2.00
20	A"	756	727	4.96
21	A"	717	689	13.24
22	A"	602	578	65.93
23	A"	276	265	0.03
24	A"	82	78	0.49

Atom	x (Å)	y (Å)	z (Å)
N1	-1.137	-0.057	0.000
C2	0.000	0.593	0.000
C3	0.183	2.061	0.000
H4	0.732	2.390	0.884
H5	0.732	2.390	-0.884
H6	-0.796	2.535	0.000
N7	0.985	-0.321	0.000
N8	0.437	-1.543	0.000
N9	-0.821	-1.370	0.000
H10	1.984	-0.209	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.3089	2.4954	3.2031	3.2031	2.6138	2.1378	2.1648	1.3509	3.1239
C2	1.3089		1.4801	2.1327	2.1327	2.0989	1.3432	2.1799	2.1278	2.1394
C3	2.4954	1.4801		1.0913	1.0913	1.0870	2.5135	3.6133	3.5756	2.8977
H4	3.2031	2.1327	1.0913		1.7681	1.7707	2.8627	4.0421	4.1636	3.0173
H5	3.2031	2.1327	1.0913	1.7681		1.7707	2.8627	4.0421	4.1636	3.0173
H6	2.6138	2.0989	1.0870	1.7707	1.7707		3.3652	4.2601	3.9052	3.9054
N7	2.1378	1.3432	2.5135	2.8627	2.8627	3.3652		1.3393	2.0892	1.0049
N8	2.1648	2.1799	3.6133	4.0421	4.0421	4.2601	1.3393		1.2705	2.0422
N9	1.3509	2.1278	3.5756	4.1636	4.1636	3.9052	2.0892	1.2705		3.0360
H10	3.1239	2.1394	2.8977	3.0173	3.0173	3.9054	1.0049	2.0422	3.0360

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.836	N1	C2	N7	107.423
N1	N9	N8	111.300	C2	N1	N9	106.249
C2	C3	H4	111.174	C2	C3	H5	111.174
C2	C3	H6	108.723	C2	N7	N8	108.706
C2	N7	H10	130.774	C3	C2	N7	125.740
H4	C3	H5	108.202	H4	C3	H6	108.754
H5	C3	H6	108.754	N7	N8	N9	106.322
N8	N7	H10	120.521

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

using model chemistry: HSEh1PBE/cc-pVTZ

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	-0.150
2	C	0.092
3	C	-0.283
4	H	0.113
5	H	0.113
6	H	0.132
7	N	-0.018
8	N	-0.092
9	N	-0.082
10	H	0.176

	x	y	z	Total
	4.122	3.984	0.000	5.733
CHELPG
AIM
ESP

	x	y	z
x	7.303	0.239	0.000
y	0.239	8.793	0.000
z	0.000	0.000	4.574

<r²>	127.225
(<r²>)^1/2	11.279

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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