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	hartrees
Energy at 0K	-51.803808
Energy at 298.15K	-51.811555
Nuclear repulsion energy	119.840516

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3944	3599	117.94
2	A	3308	3018	6.14
3	A	3176	2898	20.14
4	A	1739	1587	73.64
5	A	1630	1487	4.49
6	A	1574	1436	2.47
7	A	1530	1396	0.45
8	A	1499	1368	35.00
9	A	1427	1302	24.88
10	A	1188	1084	15.56
11	A	1172	1069	3.33
12	A	1133	1034	29.90
13	A	1105	1008	1.97
14	A	1065	972	4.11
15	A	722	659	5.22
16	A	357	326	4.40
17	A	3258	2973	21.19
18	A	1625	1483	15.51
19	A	1194	1090	2.61
20	A	790	721	146.36
21	A	775	707	7.74
22	A	740	675	6.26
23	A	288	263	0.17
24	A	90	83	0.49

Atom	x (Å)	y (Å)	z (Å)
N1	-1.168	-0.056	0.000
C2	0.000	0.565	0.000
C3	0.220	2.048	0.000
H4	0.772	2.358	0.881
H5	0.772	2.358	-0.881
H6	-0.741	2.540	0.000
N7	0.964	-0.389	0.000
N8	0.373	-1.623	0.000
N9	-0.896	-1.412	0.000
H10	1.951	-0.308	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.3223	2.5196	3.2192	3.2192	2.6301	2.1577	2.1980	1.3830	3.1291
C2	1.3223		1.4986	2.1416	2.1416	2.1092	1.3565	2.2201	2.1706	2.1379
C3	2.5196	1.4986		1.0849	1.0849	1.0801	2.5476	3.6741	3.6350	2.9235
H4	3.2192	2.1416	1.0849		1.7615	1.7605	2.8911	4.0972	4.2156	3.0455
H5	3.2192	2.1416	1.0849	1.7615		1.7605	2.8911	4.0972	4.2156	3.0455
H6	2.6301	2.1092	1.0801	1.7605	1.7605		3.3892	4.3098	3.9546	3.9194
N7	2.1577	1.3565	2.5476	2.8911	2.8911	3.3892		1.3688	2.1232	0.9904
N8	2.1980	2.2201	3.6741	4.0972	4.0972	4.3098	1.3688		1.2868	2.0546
N9	1.3830	2.1706	3.6350	4.2156	4.2156	3.9546	2.1232	1.2868		3.0541
H10	3.1291	2.1379	2.9235	3.0455	3.0455	3.9194	0.9904	2.0546	3.0541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.442	N1	C2	N7	107.305
N1	N9	N8	110.773	C2	N1	N9	106.694
C2	C3	H4	110.968	C2	C3	H5	110.968
C2	C3	H6	108.669	C2	N7	N8	109.101
C2	N7	H10	130.625	C3	C2	N7	126.253
H4	C3	H5	108.556	H4	C3	H6	108.815
H5	C3	H6	108.815	N7	N8	N9	106.128
N8	N7	H10	120.274

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

using model chemistry: HF/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	-0.075
2	C	0.163
3	C	-0.596
4	H	0.182
5	H	0.182
6	H	0.219
7	N	-0.427
8	N	0.025
9	N	-0.071
10	H	0.398

	x	y	z	Total
	4.920	4.527	0.000	6.686
CHELPG
AIM
ESP

	x	y	z
x	6.846	0.266	0.000
y	0.266	7.610	0.000
z	0.000	0.000	4.118

<r²>	106.057
(<r²>)^1/2	10.298

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

using model chemistry: HF/CEP-121G

States and conformations

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