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	hartrees
Energy at 0K	-311.514603
Energy at 298.15K	-311.521482
Nuclear repulsion energy	224.533039

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3613	3580	54.81
2	A	3502	3470	39.79
3	A	3495	3463	76.19
4	A	1643	1628	189.78
5	A	1585	1570	150.63
6	A	1354	1341	21.94
7	A	1265	1253	3.97
8	A	1031	1021	9.41
9	A	1024	1015	5.98
10	A	996	987	2.47
11	A	968	959	19.52
12	A	867	859	20.13
13	A	792	785	14.69
14	A	725	719	14.80
15	A	708	702	0.68
16	A	629	623	4.57
17	A	515	510	268.97
18	A	457	453	147.83
19	A	360	356	3.32
20	A	299	297	10.44
21	A	227	225	92.95

Atom	x (Å)	y (Å)	z (Å)
C1	-0.643	-0.036	0.000
H2	-0.034	2.062	0.000
N3	0.172	1.062	0.000
N4	1.550	0.608	-0.000
N5	1.459	-0.733	0.000
N6	0.095	-1.178	-0.000
H7	-2.543	0.846	0.000
H8	-2.487	-0.911	-0.000
N9	-2.001	-0.015	-0.000

	C1	H2	N3	N4	N5	N6	H7	H8	N9
C1		2.1839	1.3678	2.2860	2.2144	1.3599	2.0945	2.0408	1.3581
H2	2.1839		1.0203	2.1503	3.1681	3.2419	2.7881	3.8536	2.8600
N3	1.3678	1.0203		1.4510	2.2084	2.2415	2.7242	3.3113	2.4257
N4	2.2860	2.1503	1.4510		1.3439	2.3035	4.1004	4.3134	3.6056
N5	2.2144	3.1681	2.2084	1.3439		1.4342	4.3019	3.9495	3.5336
N6	1.3599	3.2419	2.2415	2.3035	1.4342		3.3250	2.5958	2.3974
H7	2.0945	2.7881	2.7242	4.1004	4.3019	3.3250		1.7573	1.0168
H8	2.0408	3.8536	3.3113	4.3134	3.9495	2.5958	1.7573		1.0194
N9	1.3581	2.8600	2.4257	3.6056	3.5336	2.3974	1.0168	1.0194

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H2	131.720	C1	N3	N4	108.348
C1	N6	N5	104.813	C1	N9	H7	123.109
C1	N9	H8	117.562	H2	N3	N4	119.932
N3	C1	N6	110.513	N3	C1	N9	125.708
N3	N4	N5	104.340	N4	N5	N6	111.987
N6	C1	N9	123.779	H7	N9	H8	119.329

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

using model chemistry: PBEPBE/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	0.833
2	H	0.343
3	N	-0.557
4	N	-0.055
5	N	-0.088
6	N	-0.376
7	H	0.324
8	H	0.346
9	N	-0.771

	x	y	z	Total
	-5.921	3.815	0.001	7.044
CHELPG
AIM
ESP

	x	y	z
x	7.790	0.007	0.000
y	0.007	5.970	0.000
z	0.000	0.000	1.793

<r²>	125.294
(<r²>)^1/2	11.193

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

using model chemistry: PBEPBE/3-21G

States and conformations

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