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	hartrees
Energy at 0K	-313.296650
Energy at 298.15K	-313.304033
Nuclear repulsion energy	232.065020

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3697	3516	76.33
2	A	3690	3509	40.00
3	A	3589	3413	34.48
4	A	1711	1627	246.13
5	A	1651	1570	49.08
6	A	1529	1454	26.72
7	A	1438	1367	14.69
8	A	1335	1269	11.63
9	A	1185	1127	10.78
10	A	1131	1076	10.59
11	A	1093	1039	6.64
12	A	1073	1020	31.29
13	A	1042	991	1.10
14	A	770	733	72.62
15	A	747	711	0.57
16	A	734	698	5.76
17	A	666	633	264.91
18	A	515	490	86.69
19	A	387	368	8.45
20	A	312	297	4.89
21	A	267	254	53.63

Atom	x (Å)	y (Å)	z (Å)
C1	-0.609	-0.030	-0.032
H2	-0.010	1.949	-0.057
N3	0.231	0.990	-0.028
N4	1.449	0.573	0.014
N5	1.372	-0.701	0.028
N6	0.136	-1.104	0.004
H7	-2.355	0.533	0.736
H8	-2.358	-0.906	-0.050
N9	-1.991	0.043	-0.081

	C1	H2	N3	N4	N5	N6	H7	H8	N9
C1		2.0676	1.3212	2.1453	2.0923	1.3077	1.9882	1.9560	1.3847
H2	2.0676		0.9889	2.0071	2.9896	3.0570	2.8515	3.6964	2.7493
N3	1.3212	0.9889		1.2890	2.0409	2.0966	2.7341	3.2087	2.4157
N4	2.1453	2.0071	1.2890		1.2759	2.1300	3.8719	4.0847	3.4822
N5	2.0923	2.9896	2.0409	1.2759		1.3004	3.9887	3.7361	3.4458
N6	1.3077	3.0570	2.0966	2.1300	1.3004		3.0686	2.5021	2.4178
H7	1.9882	2.8515	2.7341	3.8719	3.9887	3.0686		1.6395	1.0193
H8	1.9560	3.6964	3.2087	4.0847	3.7361	2.5021	1.6395		1.0177
N9	1.3847	2.7493	2.4157	3.4822	3.4458	2.4178	1.0193	1.0177

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H2	126.435	C1	N3	N4	110.544
C1	N6	N5	106.693	C1	N9	H7	110.667
C1	N9	H8	108.042	H2	N3	N4	123.020
N3	C1	N6	105.791	N3	C1	N9	126.431
N3	N4	N5	105.439	N4	N5	N6	111.531
N6	C1	N9	127.774	H7	N9	H8	107.197

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

using model chemistry: HSEh1PBE/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	C	0.741
2	H	0.378
3	N	-0.526
4	N	-0.043
5	N	-0.085
6	N	-0.394
7	H	0.357
8	H	0.377
9	N	-0.804

	x	y	z	Total
	-4.983	3.548	1.041	6.205
CHELPG
AIM
ESP

	x	y	z
x	7.704	-0.039	-0.049
y	-0.039	6.138	0.078
z	-0.049	0.078	2.796

<r²>	119.602
(<r²>)^1/2	10.936

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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