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	hartrees
Energy at 0K	-297.254282
Energy at 298.15K	-297.261565
Nuclear repulsion energy	227.139680

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3569	3521	52.14
2	A	3110	3068	0.84
3	A	2996	2955	10.92
4	A	1542	1521	41.77
5	A	1461	1441	0.31
6	A	1376	1357	2.16
7	A	1375	1356	25.61
8	A	1310	1292	2.46
9	A	1217	1200	17.85
10	A	1081	1066	1.97
11	A	1042	1028	14.87
12	A	1018	1004	19.31
13	A	979	966	0.41
14	A	959	946	0.47
15	A	675	665	2.65
16	A	326	322	3.77
17	A	3062	3020	6.46
18	A	1448	1428	10.18
19	A	1030	1016	2.61
20	A	714	704	6.04
21	A	681	672	19.66
22	A	559	551	65.12
23	A	259	255	0.04
24	A	81	80	0.34

Atom	x (Å)	y (Å)	z (Å)
N1	-1.154	-0.060	0.000
C2	0.000	0.605	0.000
C3	0.173	2.085	0.000
H4	0.721	2.431	0.892
H5	0.721	2.431	-0.892
H6	-0.822	2.552	0.000
N7	0.999	-0.316	0.000
N8	0.462	-1.569	0.000
N9	-0.830	-1.391	0.000
H10	2.009	-0.195	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.3319	2.5224	3.2426	3.2426	2.6331	2.1678	2.2108	1.3699	3.1657
C2	1.3319		1.4903	2.1560	2.1560	2.1131	1.3586	2.2222	2.1622	2.1622
C3	2.5224	1.4903		1.1024	1.1024	1.0981	2.5395	3.6653	3.6184	2.9276
H4	3.2426	2.1560	1.1024		1.7834	1.7858	2.9012	4.1056	4.2202	3.0573
H5	3.2426	2.1560	1.1024	1.7834		1.7858	2.9012	4.1056	4.2202	3.0573
H6	2.6331	2.1131	1.0981	1.7858	1.7858		3.3968	4.3158	3.9432	3.9440
N7	2.1678	1.3586	2.5395	2.9012	2.9012	3.3968		1.3625	2.1218	1.0175
N8	2.2108	2.2222	3.6653	4.1056	4.1056	4.3158	1.3625		1.3049	2.0687
N9	1.3699	2.1622	3.6184	4.2202	4.2202	3.9432	2.1218	1.3049		3.0812
H10	3.1657	2.1622	2.9276	3.0573	3.0573	3.9440	1.0175	2.0687	3.0812

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.606	N1	C2	N7	107.357
N1	N9	N8	111.465	C2	N1	N9	106.300
C2	C3	H4	111.644	C2	C3	H5	111.644
C2	C3	H6	108.495	C2	N7	N8	109.500
C2	N7	H10	130.469	C3	C2	N7	126.037
H4	C3	H5	107.977	H4	C3	H6	108.495
H5	C3	H6	108.495	N7	N8	N9	105.377
N8	N7	H10	120.031

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

using model chemistry: PBEPBE/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	-0.342
2	C	0.510
3	C	-0.430
4	H	0.157
5	H	0.157
6	H	0.181
7	N	-0.381
8	N	-0.050
9	N	-0.091
10	H	0.289

	x	y	z	Total
	4.052	3.958	0.000	5.665
CHELPG
AIM
ESP

	x	y	z
x	6.950	0.301	0.000
y	0.301	8.464	0.000
z	0.000	0.000	3.821

<r²>	129.906
(<r²>)^1/2	11.398

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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