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	hartrees
Energy at 0K	-310.214084
Energy at 298.15K	-310.221240
Nuclear repulsion energy	227.415565

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3618	3559	69.57
2	A	3524	3466	62.58
3	A	3499	3442	94.14
4	A	1672	1644	353.28
5	A	1605	1579	4.00
6	A	1381	1358	25.30
7	A	1278	1257	6.79
8	A	1077	1060	21.75
9	A	1067	1050	6.22
10	A	1012	996	0.08
11	A	1001	985	22.04
12	A	927	912	13.10
13	A	824	810	15.55
14	A	759	746	36.33
15	A	733	721	0.25
16	A	658	648	0.79
17	A	571	561	298.56
18	A	519	511	167.95
19	A	364	358	4.50
20	A	310	305	9.69
21	A	288	284	43.28

Atom	x (Å)	y (Å)	z (Å)
C1	-0.638	-0.030	-0.000
H2	-0.017	2.053	-0.002
N3	0.177	1.052	0.000
N4	1.530	0.593	0.000
N5	1.434	-0.727	-0.000
N6	0.099	-1.157	0.000
H7	-2.530	0.839	0.001
H8	-2.453	-0.920	0.001
N9	-1.979	-0.016	-0.000

	C1	H2	N3	N4	N5	N6	H7	H8	N9
C1		2.1743	1.3546	2.2552	2.1854	1.3456	2.0826	2.0221	1.3412
H2	2.1743		1.0202	2.1269	3.1362	3.2122	2.7913	3.8442	2.8517
N3	1.3546	1.0202		1.4282	2.1780	2.2099	2.7155	3.2875	2.4059
N4	2.2552	2.1269	1.4282		1.3239	2.2607	4.0672	4.2609	3.5610
N5	2.1854	3.1362	2.1780	1.3239		1.4026	4.2619	3.8920	3.4858
N6	1.3456	3.2122	2.2099	2.2607	1.4026		3.3003	2.5630	2.3698
H7	2.0826	2.7913	2.7155	4.0672	4.2619	3.3003		1.7604	1.0173
H8	2.0221	3.8442	3.2875	4.2609	3.8920	2.5630	1.7604		1.0209
N9	1.3412	2.8517	2.4059	3.5610	3.4858	2.3698	1.0173	1.0209

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H2	132.068	C1	N3	N4	108.247
C1	N6	N5	105.333	C1	N9	H7	123.422
C1	N9	H8	117.106	H2	N3	N4	119.685
N3	C1	N6	109.858	N3	C1	N9	126.366
N3	N4	N5	104.570	N4	N5	N6	111.992
N6	C1	N9	123.775	H7	N9	H8	119.471

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

using model chemistry: LSDA/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	0.797
2	H	0.356
3	N	-0.558
4	N	-0.057
5	N	-0.093
6	N	-0.362
7	H	0.332
8	H	0.356
9	N	-0.771

	x	y	z	Total
	-6.071	3.925	0.001	7.230
CHELPG
AIM
ESP

	x	y	z
x	7.566	0.016	0.000
y	0.016	5.779	-0.000
z	0.000	-0.000	1.791

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/3-21G

States and conformations

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