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	hartrees
Energy at 0K	-297.542828
Energy at 298.15K	-297.550065
Nuclear repulsion energy	225.731104

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3518	3511	51.66
2	A	3071	3065	2.09
3	A	2968	2963	14.41
4	A	1510	1507	41.76
5	A	1434	1431	1.22
6	A	1360	1358	0.61
7	A	1340	1337	26.43
8	A	1288	1286	3.34
9	A	1184	1182	14.90
10	A	1049	1047	0.23
11	A	1019	1017	18.11
12	A	972	970	7.09
13	A	952	950	4.59
14	A	928	927	8.37
15	A	660	658	2.10
16	A	327	326	3.51
17	A	3023	3017	8.63
18	A	1422	1419	7.59
19	A	1025	1023	0.98
20	A	702	701	3.37
21	A	673	672	16.69
22	A	552	551	62.09
23	A	257	256	0.04
24	A	72	72	0.61

Atom	x (Å)	y (Å)	z (Å)
N1	-1.159	-0.057	0.000
C2	0.000	0.609	0.000
C3	0.173	2.098	0.000
H4	0.724	2.440	0.895
H5	0.724	2.440	-0.895
H6	-0.824	2.568	0.000
N7	1.006	-0.316	0.000
N8	0.463	-1.580	0.000
N9	-0.835	-1.404	0.000
H10	2.018	-0.195	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.3369	2.5339	3.2539	3.2539	2.6467	2.1802	2.2248	1.3849	3.1803
C2	1.3369		1.4995	2.1636	2.1636	2.1254	1.3661	2.2371	2.1789	2.1724
C3	2.5339	1.4995		1.1060	1.1060	1.1015	2.5539	3.6897	3.6442	2.9438
H4	3.2539	2.1636	1.1060		1.7907	1.7931	2.9116	4.1270	4.2440	3.0693
H5	3.2539	2.1636	1.1060	1.7907		1.7931	2.9116	4.1270	4.2440	3.0693
H6	2.6467	2.1254	1.1015	1.7931	1.7931		3.4153	4.3429	3.9718	3.9638
N7	2.1802	1.3661	2.5539	2.9116	2.9116	3.4153		1.3755	2.1382	1.0197
N8	2.2248	2.2371	3.6897	4.1270	4.1270	4.3429	1.3755		1.3100	2.0823
N9	1.3849	2.1789	3.6442	4.2440	4.2440	3.9718	2.1382	1.3100		3.0987
H10	3.1803	2.1724	2.9438	3.0693	3.0693	3.9638	1.0197	2.0823	3.0987

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.491	N1	C2	N7	107.520
N1	N9	N8	111.258	C2	N1	N9	106.349
C2	C3	H4	111.382	C2	C3	H5	111.382
C2	C3	H6	108.630	C2	N7	N8	109.363
C2	N7	H10	130.600	C3	C2	N7	125.989
H4	C3	H5	108.105	H4	C3	H6	108.634
H5	C3	H6	108.634	N7	N8	N9	105.510
N8	N7	H10	120.037

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

using model chemistry: BLYP/aug-cc-pVDZ

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	-0.235
2	C	0.305
3	C	1.043
4	H	-0.228
5	H	-0.228
6	H	-0.283
7	N	0.171
8	N	-0.116
9	N	-0.250
10	H	-0.179

	x	y	z	Total
	4.044	4.102	0.000	5.760
CHELPG
AIM
ESP

	x	y	z
x	8.690	0.227	0.000
y	0.227	10.390	0.000
z	0.000	0.000	5.658

<r²>	132.119
(<r²>)^1/2	11.494

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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