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	hartrees
Energy at 0K	-295.785871
Energy at 298.15K	-295.793278
Nuclear repulsion energy	224.946389

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3627	3470	95.92
2	A	3192	3054	0.17
3	A	3081	2947	5.40
4	A	1553	1486	47.66
5	A	1535	1469	12.54
6	A	1465	1401	12.89
7	A	1360	1302	24.27
8	A	1320	1262	10.54
9	A	1104	1056	1.62
10	A	1075	1029	0.70
11	A	1032	988	1.69
12	A	1013	969	16.23
13	A	907	867	7.11
14	A	847	811	16.72
15	A	677	648	1.79
16	A	321	307	3.43
17	A	3141	3005	4.79
18	A	1551	1484	14.56
19	A	1108	1060	8.39
20	A	709	678	3.65
21	A	694	664	104.88
22	A	671	642	31.07
23	A	275	263	0.02
24	A	118	112	0.13

Atom	x (Å)	y (Å)	z (Å)
N1	-1.165	-0.032	0.000
C2	0.000	0.608	0.000
C3	0.171	2.082	0.000
H4	0.715	2.415	0.889
H5	0.715	2.415	-0.889
H6	-0.818	2.539	0.000
N7	1.013	-0.293	0.000
N8	0.473	-1.591	0.000
N9	-0.842	-1.419	0.000
H10	2.014	-0.163	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.3292	2.5001	3.2108	3.2108	2.5938	2.1934	2.2616	1.4246	3.1822
C2	1.3292		1.4834	2.1367	2.1367	2.0969	1.3556	2.2495	2.1949	2.1568
C3	2.5001	1.4834		1.0939	1.0939	1.0894	2.5196	3.6852	3.6441	2.9044
H4	3.2108	2.1367	1.0939		1.7773	1.7759	2.8659	4.1108	4.2323	3.0205
H5	3.2108	2.1367	1.0939	1.7773		1.7759	2.8659	4.1108	4.2323	3.0205
H6	2.5938	2.0969	1.0894	1.7759	1.7759		3.3722	4.3270	3.9579	3.9141
N7	2.1934	1.3556	2.5196	2.8659	2.8659	3.3722		1.4058	2.1693	1.0102
N8	2.2616	2.2495	3.6852	4.1108	4.1108	4.3270	1.4058		1.3257	2.1018
N9	1.4246	2.1949	3.6441	4.2323	4.2323	3.9579	2.1693	1.3257		3.1202
H10	3.1822	2.1568	2.9044	3.0205	3.0205	3.9141	1.0102	2.1018	3.1202

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	125.379	N1	C2	N7	109.559
N1	N9	N8	110.585	C2	N1	N9	105.647
C2	C3	H4	111.104	C2	C3	H5	111.104
C2	C3	H6	108.209	C2	N7	N8	109.087
C2	N7	H10	130.901	C3	C2	N7	125.061
H4	C3	H5	108.649	H4	C3	H6	108.861
H5	C3	H6	108.861	N7	N8	N9	105.122
N8	N7	H10	120.012

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

using model chemistry: B1B95/3-21G

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
1	N	-0.366
2	C	0.576
3	C	-0.649
4	H	0.246
5	H	0.246
6	H	0.273
7	N	-0.584
8	N	-0.032
9	N	-0.086
10	H	0.376

	x	y	z	Total
	4.276	4.166	0.000	5.969
CHELPG
AIM
ESP

	x	y	z
x	6.175	0.302	0.000
y	0.302	7.484	0.000
z	0.000	0.000	3.067

<r²>	131.359
(<r²>)^1/2	11.461

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

using model chemistry: B1B95/3-21G

States and conformations

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