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	hartrees
Energy at 0K	-297.487160
Energy at 298.15K	-297.494621
Nuclear repulsion energy	229.578309

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3681	3539	76.98
2	A	3173	3050	0.79
3	A	3057	2939	10.38
4	A	1602	1540	47.71
5	A	1498	1440	0.19
6	A	1423	1368	26.29
7	A	1414	1360	2.16
8	A	1377	1323	2.62
9	A	1291	1241	16.47
10	A	1136	1092	4.99
11	A	1097	1055	1.21
12	A	1084	1043	33.31
13	A	1031	991	0.63
14	A	992	953	0.31
15	A	694	667	3.11
16	A	337	324	4.00
17	A	3124	3004	5.95
18	A	1478	1421	8.88
19	A	1065	1023	2.53
20	A	747	719	5.17
21	A	712	685	13.03
22	A	596	573	65.84
23	A	275	264	0.09
24	A	85	82	0.46

Atom	x (Å)	y (Å)	z (Å)
N1	-1.141	-0.062	0.000
C2	0.000	0.596	0.000
C3	0.176	2.069	0.000
H4	0.723	2.408	0.885
H5	0.723	2.408	-0.885
H6	-0.809	2.538	0.000
N7	0.987	-0.318	0.000
N8	0.451	-1.550	0.000
N9	-0.823	-1.377	0.000
H10	1.988	-0.203	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.3171	2.5051	3.2182	3.2182	2.6205	2.1439	2.1794	1.3532	3.1321
C2	1.3171		1.4839	2.1422	2.1422	2.1036	1.3453	2.1925	2.1376	2.1423
C3	2.5051	1.4839		1.0946	1.0946	1.0905	2.5214	3.6295	3.5881	2.9064
H4	3.2182	2.1422	1.0946		1.7709	1.7745	2.8778	4.0641	4.1830	3.0328
H5	3.2182	2.1422	1.0946	1.7709		1.7745	2.8778	4.0641	4.1830	3.0328
H6	2.6205	2.1036	1.0905	1.7745	1.7745		3.3737	4.2773	3.9147	3.9158
N7	2.1439	1.3453	2.5214	2.8778	2.8778	3.3737		1.3434	2.0975	1.0069
N8	2.1794	2.1925	3.6295	4.0641	4.0641	4.2773	1.3434		1.2859	2.0431
N9	1.3532	2.1376	3.5881	4.1830	4.1830	3.9147	2.0975	1.2859		3.0461
H10	3.1321	2.1423	2.9064	3.0328	3.0328	3.9158	1.0069	2.0431	3.0461

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.753	N1	C2	N7	107.266
N1	N9	N8	111.317	C2	N1	N9	106.355
C2	C3	H4	111.468	C2	C3	H5	111.468
C2	C3	H6	108.635	C2	N7	N8	109.259
C2	N7	H10	130.670	C3	C2	N7	125.981
H4	C3	H5	107.984	H4	C3	H6	108.604
H5	C3	H6	108.604	N7	N8	N9	105.803
N8	N7	H10	120.070

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

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.277
2	C	0.444
3	C	-0.559
4	H	0.174
5	H	0.174
6	H	0.200
7	N	-0.282
8	N	-0.084
9	N	-0.099
10	H	0.310

	x	y	z	Total
	4.059	3.940	0.000	5.657
CHELPG
AIM
ESP

	x	y	z
x	6.854	0.270	0.000
y	0.270	8.342	0.000
z	0.000	0.000	4.151

<r²>	127.666
(<r²>)^1/2	11.299

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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