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	hartrees
Energy at 0K	-297.494448
Energy at 298.15K	-297.501920
Nuclear repulsion energy	229.741683

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3659	3517	82.85
2	A	3189	3065	0.47
3	A	3069	2950	11.16
4	A	1622	1559	44.69
5	A	1495	1437	3.43
6	A	1418	1363	23.85
7	A	1408	1354	6.91
8	A	1373	1320	2.00
9	A	1295	1244	17.83
10	A	1150	1105	6.51
11	A	1100	1057	1.61
12	A	1083	1041	29.57
13	A	1030	990	2.12
14	A	981	943	0.25
15	A	697	670	3.20
16	A	333	321	4.10
17	A	3145	3023	5.46
18	A	1452	1396	9.79
19	A	1050	1009	2.38
20	A	746	717	6.12
21	A	710	683	17.08
22	A	599	575	59.37
23	A	272	262	0.02
24	A	91	88	0.26

Atom	x (Å)	y (Å)	z (Å)
N1	-1.140	-0.063	0.000
C2	0.000	0.596	0.000
C3	0.170	2.067	0.000
H4	0.717	2.409	0.889
H5	0.717	2.409	-0.889
H6	-0.821	2.531	0.000
N7	0.989	-0.318	0.000
N8	0.452	-1.548	0.000
N9	-0.820	-1.375	0.000
H10	1.993	-0.199	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.3164	2.5005	3.2172	3.2172	2.6131	2.1439	2.1767	1.3502	3.1361
C2	1.3164		1.4810	2.1434	2.1434	2.1020	1.3466	2.1904	2.1341	2.1459
C3	2.5005	1.4810		1.0987	1.0987	1.0946	2.5218	3.6254	3.5811	2.9081
H4	3.2172	2.1434	1.0987		1.7789	1.7810	2.8818	4.0642	4.1798	3.0368
H5	3.2172	2.1434	1.0987	1.7789		1.7810	2.8818	4.0642	4.1798	3.0368
H6	2.6131	2.1020	1.0946	1.7810	1.7810		3.3753	4.2723	3.9053	3.9207
N7	2.1439	1.3466	2.5218	2.8818	2.8818	3.3753		1.3413	2.0945	1.0116
N8	2.1767	2.1904	3.6254	4.0642	4.0642	4.2723	1.3413		1.2836	2.0480
N9	1.3502	2.1341	3.5811	4.1798	4.1798	3.9053	2.0945	1.2836		3.0490
H10	3.1361	2.1459	2.9081	3.0368	3.0368	3.9207	1.0116	2.0480	3.0490

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.628	N1	C2	N7	107.229
N1	N9	N8	111.451	C2	N1	N9	106.313
C2	C3	H4	111.517	C2	C3	H5	111.517
C2	C3	H6	108.459	C2	N7	N8	109.161
C2	N7	H10	130.466	C3	C2	N7	126.143
H4	C3	H5	108.104	H4	C3	H6	108.582
H5	C3	H6	108.582	N7	N8	N9	105.846
N8	N7	H10	120.373

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

using model chemistry: B1B95/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	-0.208
2	C	0.121
3	C	0.016
4	H	0.064
5	H	0.064
6	H	0.073
7	N	-0.085
8	N	-0.068
9	N	-0.096
10	H	0.120

	x	y	z	Total
	4.076	3.876	0.000	5.624
CHELPG
AIM
ESP

	x	y	z
x	6.659	0.259	0.000
y	0.259	8.144	0.000
z	0.000	0.000	3.837

<r²>	127.572
(<r²>)^1/2	11.295

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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