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	hartrees
Energy at 0K	-297.495770
Energy at 298.15K
HF Energy	-297.495770
Nuclear repulsion energy	229.452537

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3712	3535	96.36
2	A'	3198	3046	0.98
3	A'	3080	2933	11.37
4	A'	1631	1553	54.03
5	A'	1520	1447	0.22
6	A'	1448	1379	32.48
7	A'	1440	1371	5.84
8	A'	1399	1333	3.23
9	A'	1315	1252	20.88
10	A'	1149	1094	12.80
11	A'	1111	1058	5.50
12	A'	1096	1044	23.95
13	A'	1036	987	0.47
14	A'	1007	959	0.92
15	A'	696	663	2.82
16	A'	345	329	4.17
17	A"	3153	3003	5.99
18	A"	1491	1420	12.21
19	A"	1074	1022	1.89
20	A"	743	708	4.52
21	A"	705	672	19.78
22	A"	591	562	76.23
23	A"	267	254	0.08
24	A"	56i	53i	0.60

Atom	x (Å)	y (Å)	z (Å)
N1	-1.139	-0.062	0.000
C2	0.000	0.597	0.000
C3	0.176	2.074	0.000
H4	0.721	2.406	0.888
H5	0.721	2.406	-0.888
H6	-0.809	2.540	0.000
N7	0.986	-0.318	0.000
N8	0.452	-1.552	0.000
N9	-0.824	-1.379	0.000
H10	1.987	-0.202	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.3161	2.5079	3.2155	3.2155	2.6226	2.1400	2.1804	1.3542	3.1291
C2	1.3161		1.4866	2.1399	2.1399	2.1043	1.3448	2.1967	2.1413	2.1417
C3	2.5079	1.4866		1.0934	1.0934	1.0902	2.5244	3.6363	3.5945	2.9081
H4	3.2155	2.1399	1.0934		1.7752	1.7744	2.8767	4.0654	4.1836	3.0318
H5	3.2155	2.1399	1.0934	1.7752		1.7744	2.8767	4.0654	4.1836	3.0318
H6	2.6226	2.1043	1.0902	1.7744	1.7744		3.3744	4.2822	3.9188	3.9162
N7	2.1400	1.3448	2.5244	2.8767	2.8767	3.3744		1.3448	2.0981	1.0079
N8	2.1804	2.1967	3.6363	4.0654	4.0654	4.2822	1.3448		1.2885	2.0438
N9	1.3542	2.1413	3.5945	4.1836	4.1836	3.9188	2.0981	1.2885		3.0475
H10	3.1291	2.1417	2.9081	3.0318	3.0318	3.9162	1.0079	2.0438	3.0475

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.867	N1	C2	N7	107.067
N1	N9	N8	111.171	C2	N1	N9	106.620
C2	C3	H4	111.162	C2	C3	H5	111.162
C2	C3	H6	108.519	C2	N7	N8	109.519
C2	N7	H10	130.552	C3	C2	N7	126.066
H4	C3	H5	108.535	H4	C3	H6	108.701
H5	C3	H6	108.701	N7	N8	N9	105.623
N8	N7	H10	119.929

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

using model chemistry: wB97X-D/6-31+G**

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	-0.217
2	C	0.137
3	C	-0.517
4	H	0.189
5	H	0.189
6	H	0.212
7	N	-0.288
8	N	-0.027
9	N	-0.026
10	H	0.348

	x	y	z	Total
	4.361	4.297	0.000	6.122
CHELPG
AIM
ESP

	x	y	z
x	7.634	0.206	0.000
y	0.206	8.851	0.000
z	0.000	0.000	4.973

<r²>	128.519
(<r²>)^1/2	11.337

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

using model chemistry: wB97X-D/6-31+G**

States and conformations

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