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	hartrees
Energy at 0K	-295.900288
Energy at 298.15K	-295.907638
Nuclear repulsion energy	223.892129

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3590	3464	80.49
2	A	3168	3057	0.67
3	A	3063	2956	7.28
4	A	1551	1497	17.95
5	A	1524	1470	35.28
6	A	1470	1418	14.31
7	A	1346	1299	23.58
8	A	1307	1261	8.12
9	A	1092	1054	1.23
10	A	1064	1027	0.59
11	A	1026	990	0.54
12	A	1009	973	16.68
13	A	877	847	8.14
14	A	815	787	17.55
15	A	668	644	1.36
16	A	325	313	3.19
17	A	3113	3004	7.07
18	A	1557	1502	12.87
19	A	1113	1074	6.93
20	A	705	680	2.89
21	A	679	656	44.24
22	A	645	622	87.77
23	A	271	262	0.02
24	A	114	110	0.13

Atom	x (Å)	y (Å)	z (Å)
N1	-1.170	-0.027	0.000
C2	0.000	0.610	0.000
C3	0.175	2.091	0.000
H4	0.723	2.423	0.889
H5	0.723	2.423	-0.889
H6	-0.812	2.554	0.000
N7	1.017	-0.294	0.000
N8	0.471	-1.601	0.000
N9	-0.847	-1.427	0.000
H10	2.021	-0.164	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.3320	2.5090	3.2210	3.2210	2.6055	2.2030	2.2741	1.4370	3.1937
C2	1.3320		1.4913	2.1448	2.1448	2.1068	1.3608	2.2613	2.2063	2.1641
C3	2.5090	1.4913		1.0958	1.0958	1.0908	2.5293	3.7044	3.6637	2.9141
H4	3.2210	2.1448	1.0958		1.7788	1.7787	2.8743	4.1295	4.2519	3.0284
H5	3.2210	2.1448	1.0958	1.7788		1.7787	2.8743	4.1295	4.2519	3.0284
H6	2.6055	2.1068	1.0908	1.7787	1.7787		3.3850	4.3492	3.9813	3.9263
N7	2.2030	1.3608	2.5293	2.8743	2.8743	3.3850		1.4168	2.1811	1.0124
N8	2.2741	2.2613	3.7044	4.1295	4.1295	4.3492	1.4168		1.3293	2.1139
N9	1.4370	2.2063	3.6637	4.2519	4.2519	3.9813	2.1811	1.3293		3.1336
H10	3.1937	2.1641	2.9141	3.0284	3.0284	3.9263	1.0124	2.1139	3.1336

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.321	N1	C2	N7	109.784
N1	N9	N8	110.527	C2	N1	N9	105.583
C2	C3	H4	111.082	C2	C3	H5	111.082
C2	C3	H6	108.364	C2	N7	N8	108.980
C2	N7	H10	130.973	C3	C2	N7	124.895
H4	C3	H5	108.516	H4	C3	H6	108.873
H5	C3	H6	108.873	N7	N8	N9	105.127
N8	N7	H10	120.047

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

using model chemistry: B3LYP/3-21G

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	ESP
1	N	-0.368	-0.431
2	C	0.588	0.591
3	C	-0.606	-0.632
4	H	0.228	0.169
5	H	0.228	0.169
6	H	0.254	0.204
7	N	-0.561	-0.009
8	N	-0.036	-0.240
9	N	-0.085	-0.051
10	H	0.358	0.229

	x	y	z	Total
	4.228	4.090	0.000	5.883
CHELPG
AIM
ESP	4.121	3.915	0.000	5.685

	x	y	z
x	6.236	0.313	0.000
y	0.313	7.532	0.000
z	0.000	0.000	3.067

<r²>	132.463
(<r²>)^1/2	11.509

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

using model chemistry: B3LYP/3-21G

States and conformations

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