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	hartrees
Energy at 0K	-311.527684
Energy at 298.15K	-311.534904
HF Energy	-311.527684
Nuclear repulsion energy	227.561221

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3732	3595	70.58
2	A	3649	3515	79.39
3	A	3612	3480	92.61
4	A	1703	1640	277.46
5	A	1655	1595	125.36
6	A	1426	1374	24.81
7	A	1339	1290	3.22
8	A	1128	1086	5.88
9	A	1092	1052	19.48
10	A	1046	1008	2.09
11	A	1033	995	17.21
12	A	936	902	14.86
13	A	867	835	21.62
14	A	776	747	38.94
15	A	743	716	1.32
16	A	668	644	2.76
17	A	589	568	271.28
18	A	502	484	210.04
19	A	380	366	3.20
20	A	319	307	9.30
21	A	272	262	65.77

Atom	x (Å)	y (Å)	z (Å)
C1	-0.610	-0.026	-0.033
H2	-0.026	1.942	-0.057
N3	0.223	0.996	-0.028
N4	1.446	0.578	0.013
N5	1.383	-0.706	0.029
N6	0.138	-1.101	0.005
H7	-2.361	0.532	0.737
H8	-2.361	-0.919	-0.059
N9	-1.988	0.034	-0.079

	C1	H2	N3	N4	N5	N6	H7	H8	N9
C1		2.0533	1.3188	2.1435	2.1067	1.3103	1.9923	1.9657	1.3798
H2	2.0533		0.9784	2.0074	3.0004	3.0482	2.8412	3.6935	2.7372
N3	1.3188	0.9784		1.2929	2.0604	2.0993	2.7347	3.2168	2.4118
N4	2.1435	2.0074	1.2929		1.2858	2.1286	3.8752	4.0915	3.4778
N5	2.1067	3.0004	2.0604	1.2858		1.3062	4.0061	3.7510	3.4526
N6	1.3103	3.0482	2.0993	2.1286	1.3062		3.0737	2.5065	2.4114
H7	1.9923	2.8412	2.7347	3.8752	4.0061	3.0737		1.6551	1.0261
H8	1.9657	3.6935	3.2168	4.0915	3.7510	2.5065	1.6551		1.0238
N9	1.3798	2.7372	2.4118	3.4778	3.4526	2.4114	1.0261	1.0238

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H2	126.064	C1	N3	N4	110.311
C1	N6	N5	107.245	C1	N9	H7	110.956
C1	N9	H8	108.837	H2	N3	N4	123.625
N3	C1	N6	105.965	N3	C1	N9	126.678
N3	N4	N5	106.074	N4	N5	N6	110.404
N6	C1	N9	127.355	H7	N9	H8	107.689

All results from a given calculation for CH₃N₅ (5-Aminotetrazole)

using model chemistry: HSEh1PBE/3-21G

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	C	0.931
2	H	0.368
3	N	-0.621
4	N	-0.048
5	N	-0.084
6	N	-0.415
7	H	0.340
8	H	0.364
9	N	-0.837

	x	y	z	Total
	-5.950	3.961	-0.002	7.148
CHELPG
AIM
ESP

	x	y	z
x	7.267	0.003	0.000
y	0.003	5.641	-0.000
z	0.000	-0.000	1.760

<r²>	122.878
(<r²>)^1/2	11.085

All results from a given calculation for CH3N5 (5-Aminotetrazole)

using model chemistry: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for CH₃N₅ (5-Aminotetrazole)