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	hartrees
Energy at 0K	-311.825943
Energy at 298.15K	-311.833616
Nuclear repulsion energy	234.732622

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3903	3544	132.72
2	A	3868	3512	49.09
3	A	3768	3421	41.45
4	A	1829	1661	313.24
5	A	1752	1591	19.38
6	A	1684	1529	55.09
7	A	1632	1482	27.63
8	A	1469	1334	3.34
9	A	1268	1151	12.10
10	A	1225	1113	23.62
11	A	1185	1076	7.38
12	A	1150	1044	32.61
13	A	1120	1017	4.33
14	A	877	797	98.28
15	A	799	726	6.85
16	A	793	720	2.96
17	A	736	668	192.03
18	A	534	484	96.24
19	A	423	384	9.54
20	A	341	309	8.17
21	A	266	241	49.54

Atom	x (Å)	y (Å)	z (Å)
C1	-0.609	-0.049	-0.011
H2	0.001	1.986	-0.077
N3	0.201	1.011	-0.007
N4	1.464	0.560	0.007
N5	1.395	-0.682	0.013
N6	0.122	-1.117	0.009
H7	-2.391	0.694	0.525
H8	-2.387	-0.891	0.055
N9	-1.977	0.014	-0.084

	C1	H2	N3	N4	N5	N6	H7	H8	N9
C1		2.1245	1.3338	2.1599	2.1015	1.2945	2.0036	1.9689	1.3715
H2	2.1245		0.9969	2.0447	3.0110	3.1060	2.7839	3.7408	2.7928
N3	1.3338	0.9969		1.3415	2.0720	2.1298	2.6645	3.2125	2.3966
N4	2.1599	2.0447	1.3415		1.2432	2.1472	3.8916	4.1153	3.4848
N5	2.1015	3.0110	2.0720	1.2432		1.3451	4.0605	3.7882	3.4441
N6	1.2945	3.1060	2.1298	2.1472	1.3451		3.1402	2.5200	2.3859
H7	2.0036	2.7839	2.6645	3.8916	4.0605	3.1402		1.6530	1.0024
H8	1.9689	3.7408	3.2125	4.1153	3.7882	2.5200	1.6530		1.0028
N9	1.3715	2.7928	2.3966	3.4848	3.4441	2.3859	1.0024	1.0028

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H2	130.891	C1	N3	N4	107.682
C1	N6	N5	105.505	C1	N9	H7	114.232
C1	N9	H8	111.102	H2	N3	N4	121.248
N3	C1	N6	108.249	N3	C1	N9	124.720
N3	N4	N5	106.515	N4	N5	N6	112.046
N6	C1	N9	126.972	H7	N9	H8	111.044

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

using model chemistry: HF/cc-pVDZ

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	CHELPG
1	C	0.502	0.751
2	H	0.141	0.250
3	N	-0.197	-0.035
4	N	-0.061	-0.286
5	N	-0.066	-0.015
6	N	-0.328	-0.506
7	H	0.124	0.334
8	H	0.138	0.379
9	N	-0.252	-0.872

	x	y	z	Total
	-4.807	3.629	1.002	6.106
CHELPG
AIM
ESP

	x	y	z
x	6.740	-0.033	-0.078
y	-0.033	5.807	0.064
z	-0.078	0.064	2.844

<r²>	117.891
(<r²>)^1/2	10.858

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

using model chemistry: HF/cc-pVDZ

States and conformations

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