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	hartrees
Energy at 0K	-297.247243
Energy at 298.15K	-297.254704
HF Energy	-297.247243
Nuclear repulsion energy	229.694539

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3693	3509	78.39
2	A	3200	3041	0.62
3	A	3086	2933	9.59
4	A	1632	1551	47.44
5	A	1529	1453	0.04
6	A	1453	1380	27.84
7	A	1445	1374	4.49
8	A	1401	1331	2.71
9	A	1317	1252	19.90
10	A	1159	1102	6.93
11	A	1120	1064	9.43
12	A	1100	1046	22.99
13	A	1042	990	1.18
14	A	1007	957	0.50
15	A	701	666	3.29
16	A	338	321	4.20
17	A	3155	2998	5.94
18	A	1510	1435	11.65
19	A	1079	1026	3.00
20	A	751	713	6.27
21	A	715	679	18.76
22	A	596	566	78.57
23	A	273	259	0.06
24	A	86	82	0.47

Atom	x (Å)	y (Å)	z (Å)
N1	-1.140	-0.063	0.000
C2	0.000	0.596	0.000
C3	0.174	2.070	0.000
H4	0.719	2.410	0.887
H5	0.719	2.410	-0.887
H6	-0.813	2.535	0.000
N7	0.987	-0.319	0.000
N8	0.452	-1.549	0.000
N9	-0.821	-1.375	0.000
H10	1.989	-0.205	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.3167	2.5046	3.2180	3.2180	2.6183	2.1416	2.1779	1.3505	3.1322
C2	1.3167		1.4835	2.1429	2.1429	2.1023	1.3456	2.1927	2.1358	2.1444
C3	2.5046	1.4835		1.0952	1.0952	1.0913	2.5229	3.6295	3.5857	2.9099
H4	3.2180	2.1429	1.0952		1.7737	1.7749	2.8815	4.0659	4.1816	3.0388
H5	3.2180	2.1429	1.0952	1.7737		1.7749	2.8815	4.0659	4.1816	3.0388
H6	2.6183	2.1023	1.0913	1.7749	1.7749		3.3739	4.2757	3.9103	3.9191
N7	2.1416	1.3456	2.5229	2.8815	2.8815	3.3739		1.3415	2.0939	1.0092
N8	2.1779	2.1927	3.6295	4.0659	4.0659	4.2757	1.3415		1.2853	2.0423
N9	1.3505	2.1358	3.5857	4.1816	4.1816	3.9103	2.0939	1.2853		3.0446
H10	3.1322	2.1444	2.9099	3.0388	3.0388	3.9191	1.0092	2.0423	3.0446

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.771	N1	C2	N7	107.108
N1	N9	N8	111.417	C2	N1	N9	106.405
C2	C3	H4	111.517	C2	C3	H5	111.517
C2	C3	H6	108.514	C2	N7	N8	109.371
C2	N7	H10	130.653	C3	C2	N7	126.120
H4	C3	H5	108.138	H4	C3	H6	108.535
H5	C3	H6	108.535	N7	N8	N9	105.699
N8	N7	H10	119.976

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

using model chemistry: PBE1PBE/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	-0.365
2	C	0.558
3	C	-0.602
4	H	0.210
5	H	0.210
6	H	0.238
7	N	-0.507
8	N	-0.036
9	N	-0.088
10	H	0.383

	x	y	z	Total
	4.187	4.027	0.000	5.809
CHELPG
AIM
ESP

	x	y	z
x	6.617	0.274	0.000
y	0.274	7.936	0.000
z	0.000	0.000	3.728

<r²>	127.789
(<r²>)^1/2	11.304

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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