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	hartrees
Energy at 0K	-297.504097
Energy at 298.15K	-297.511494
Nuclear repulsion energy	224.115613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3697	3554	86.07
2	A	3185	3062	4.13
3	A	3059	2941	14.08
4	A	1565	1504	53.33
5	A	1512	1454	8.00
6	A	1454	1398	9.66
7	A	1363	1310	30.54
8	A	1352	1300	9.05
9	A	1178	1133	11.39
10	A	1076	1035	3.08
11	A	1037	997	12.81
12	A	1016	976	7.08
13	A	970	933	7.58
14	A	929	893	9.22
15	A	680	653	2.14
16	A	332	320	3.71
17	A	3136	3014	15.02
18	A	1514	1455	19.34
19	A	1092	1050	5.45
20	A	751	722	130.43
21	A	707	679	0.32
22	A	680	653	0.00
23	A	265	255	0.02
24	A	83	79	0.36

Atom	x (Å)	y (Å)	z (Å)
N1	-1.166	-0.057	0.000
C2	0.000	0.619	0.000
C3	0.159	2.105	0.000
H4	0.701	2.452	0.889
H5	0.701	2.452	-0.889
H6	-0.833	2.562	0.000
N7	1.015	-0.301	0.000
N8	0.482	-1.591	0.000
N9	-0.837	-1.426	0.000
H10	2.019	-0.183	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.3478	2.5363	3.2511	3.2511	2.6410	2.1941	2.2510	1.4074	3.1865
C2	1.3478		1.4945	2.1538	2.1538	2.1140	1.3702	2.2627	2.2102	2.1720
C3	2.5363	1.4945		1.0970	1.0970	1.0924	2.5540	3.7108	3.6694	2.9480
H4	3.2511	2.1538	1.0970		1.7776	1.7761	2.9098	4.1455	4.2654	3.0766
H5	3.2511	2.1538	1.0970	1.7776		1.7761	2.9098	4.1455	4.2654	3.0766
H6	2.6410	2.1140	1.0924	1.7761	1.7761		3.4080	4.3569	3.9885	3.9579
N7	2.1941	1.3702	2.5540	2.9098	2.9098	3.4080		1.3960	2.1672	1.0106
N8	2.2510	2.2627	3.7108	4.1455	4.1455	4.3569	1.3960		1.3297	2.0847
N9	1.4074	2.2102	3.6694	4.2654	4.2654	3.9885	2.1672	1.3297		3.1150
H10	3.1865	2.1720	2.9480	3.0766	3.0766	3.9579	1.0106	2.0847	3.1150

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.262	N1	C2	N7	107.650
N1	N9	N8	110.624	C2	N1	N9	106.661
C2	C3	H4	111.508	C2	C3	H5	111.508
C2	C3	H6	108.619	C2	N7	N8	109.761
C2	N7	H10	131.052	C3	C2	N7	126.087
H4	C3	H5	108.238	H4	C3	H6	108.438
H5	C3	H6	108.438	N7	N8	N9	105.303
N8	N7	H10	119.187

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

using model chemistry: B3LYP/SDD

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	-0.138
2	C	0.251
3	C	-0.662
4	H	0.228
5	H	0.228
6	H	0.264
7	N	-0.424
8	N	-0.010
9	N	-0.082
10	H	0.345

	x	y	z	Total
	4.517	4.573	0.000	6.428
CHELPG
AIM
ESP

	x	y	z
x	7.053	0.256	0.000
y	0.256	8.258	0.000
z	0.000	0.000	3.820

<r²>	133.290
(<r²>)^1/2	11.545

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

using model chemistry: B3LYP/SDD

States and conformations

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