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	hartrees
Energy at 0K	-297.478425
Energy at 298.15K
HF Energy	-297.478425
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3708	3517	83.54
2	A'	3204	3039	1.07
3	A'	3087	2928	10.50
4	A'	1635	1551	50.13
5	A'	1537	1458	0.04
6	A'	1461	1385	25.70
7	A'	1456	1381	6.83
8	A'	1404	1332	2.96
9	A'	1318	1250	20.34
10	A'	1151	1092	8.54
11	A'	1114	1056	4.84
12	A'	1101	1044	27.54
13	A'	1040	987	0.76
14	A'	1017	964	0.84
15	A'	698	662	3.51
16	A'	343	325	4.08
17	A"	3156	2994	7.55
18	A"	1515	1437	11.73
19	A"	1087	1031	2.80
20	A"	747	708	5.98
21	A"	712	676	16.86
22	A"	587	557	83.44
23	A"	270	256	0.06
24	A"	37i	35i	0.52

Atom	x (Å)	y (Å)	z (Å)
N1	-1.140	-0.059	0.000
C2	0.000	0.597	0.000
C3	0.180	2.073	0.000
H4	0.727	2.406	0.888
H5	0.727	2.406	-0.888
H6	-0.804	2.543	0.000
N7	0.984	-0.320	0.000
N8	0.451	-1.555	0.000
N9	-0.826	-1.376	0.000
H10	1.986	-0.207	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.3153	2.5080	3.2173	3.2173	2.6235	2.1401	2.1842	1.3547	3.1295
C2	1.3153		1.4876	2.1425	2.1425	2.1060	1.3448	2.1982	2.1389	2.1422
C3	2.5080	1.4876		1.0944	1.0944	1.0909	2.5249	3.6382	3.5935	2.9086
H4	3.2173	2.1425	1.0944		1.7753	1.7754	2.8787	4.0684	4.1841	3.0332
H5	3.2173	2.1425	1.0944	1.7753		1.7754	2.8787	4.0684	4.1841	3.0332
H6	2.6235	2.1060	1.0909	1.7754	1.7754		3.3758	4.2858	3.9196	3.9176
N7	2.1401	1.3448	2.5249	2.8787	2.8787	3.3758		1.3444	2.0950	1.0084
N8	2.1842	2.1982	3.6382	4.0684	4.0684	4.2858	1.3444		1.2892	2.0423
N9	1.3547	2.1389	3.5935	4.1841	4.1841	3.9196	2.0950	1.2892		3.0448
H10	3.1295	2.1422	2.9086	3.0332	3.0332	3.9176	1.0084	2.0423	3.0448

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.856	N1	C2	N7	107.119
N1	N9	N8	111.382	C2	N1	N9	106.460
C2	C3	H4	111.245	C2	C3	H5	111.245
C2	C3	H6	108.542	C2	N7	N8	109.653
C2	N7	H10	130.564	C3	C2	N7	126.025
H4	C3	H5	108.407	H4	C3	H6	108.669
H5	C3	H6	108.669	N7	N8	N9	105.386
N8	N7	H10	119.783

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

using model chemistry: wB97X-D/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	-0.361
2	C	0.546
3	C	-0.579
4	H	0.203
5	H	0.203
6	H	0.232
7	N	-0.500
8	N	-0.040
9	N	-0.088
10	H	0.385

	x	y	z	Total
	4.246	4.068	0.000	5.880
CHELPG
AIM
ESP

	x	y	z
x	6.581	0.273	0.000
y	0.273	7.830	0.000
z	0.000	0.000	3.730

<r²>	128.037
(<r²>)^1/2	11.315

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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