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	hartrees
Energy at 0K	-297.450316
Energy at 298.15K	-297.457739
Nuclear repulsion energy	225.364706

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3699	3559	81.27
2	A	3176	3055	1.37
3	A	3059	2943	10.81
4	A	1578	1519	56.88
5	A	1529	1471	4.97
6	A	1470	1414	4.59
7	A	1378	1326	26.13
8	A	1356	1304	5.72
9	A	1181	1136	10.49
10	A	1087	1046	1.29
11	A	1049	1009	13.86
12	A	1027	988	2.30
13	A	941	905	9.40
14	A	888	854	13.89
15	A	686	660	2.11
16	A	340	327	3.69
17	A	3120	3002	9.75
18	A	1532	1474	14.24
19	A	1107	1065	5.31
20	A	711	684	7.05
21	A	707	680	103.09
22	A	680	654	33.02
23	A	270	260	0.08
24	A	94	91	0.28

Atom	x (Å)	y (Å)	z (Å)
N1	-1.159	-0.055	0.000
C2	0.000	0.614	0.000
C3	0.154	2.092	0.000
H4	0.696	2.440	0.887
H5	0.696	2.440	-0.887
H6	-0.838	2.547	0.000
N7	1.013	-0.299	0.000
N8	0.477	-1.582	0.000
N9	-0.829	-1.419	0.000
H10	2.011	-0.172	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.3382	2.5164	3.2328	3.2328	2.6211	2.1855	2.2382	1.4036	3.1727
C2	1.3382		1.4858	2.1460	2.1460	2.1063	1.3637	2.2475	2.1952	2.1597
C3	2.5164	1.4858		1.0960	1.0960	1.0910	2.5406	3.6884	3.6456	2.9285
H4	3.2328	2.1460	1.0960		1.7739	1.7744	2.8969	4.1251	4.2428	3.0567
H5	3.2328	2.1460	1.0960	1.7739		1.7744	2.8969	4.1251	4.2428	3.0567
H6	2.6211	2.1063	1.0910	1.7744	1.7744		3.3945	4.3331	3.9654	3.9382
N7	2.1855	1.3637	2.5406	2.8969	2.8969	3.3945		1.3906	2.1548	1.0068
N8	2.2382	2.2475	3.6884	4.1251	4.1251	4.3331	1.3906		1.3154	2.0842
N9	1.4036	2.1952	3.6456	4.2428	4.2428	3.9654	2.1548	1.3154		3.1015
H10	3.1727	2.1597	2.9285	3.0567	3.0567	3.9382	1.0068	2.0842	3.1015

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.935	N1	C2	N7	107.970
N1	N9	N8	110.767	C2	N1	N9	106.360
C2	C3	H4	111.555	C2	C3	H5	111.555
C2	C3	H6	108.683	C2	N7	N8	109.375
C2	N7	H10	130.706	C3	C2	N7	126.094
H4	C3	H5	108.054	H4	C3	H6	108.451
H5	C3	H6	108.451	N7	N8	N9	105.528
N8	N7	H10	119.919

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

using model chemistry: B3LYP/6-31G

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	-0.313
2	C	0.493
3	C	-0.444
4	H	0.176
5	H	0.176
6	H	0.202
7	N	-0.575
8	N	0.014
9	N	-0.093
10	H	0.362

	x	y	z	Total
	4.391	4.454	0.000	6.254
CHELPG
AIM
ESP

	x	y	z
x	6.712	0.291	0.000
y	0.291	8.035	0.000
z	0.000	0.000	3.476

<r²>	131.905
(<r²>)^1/2	11.485

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

using model chemistry: B3LYP/6-31G

States and conformations

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