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	hartrees
Energy at 0K	-55.403558
Energy at 298.15K	-55.411122
Nuclear repulsion energy	121.253667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3992	3643	64.96
2	A	3951	3605	107.57
3	A	3835	3500	83.08
4	A	1816	1657	308.28
5	A	1770	1615	213.02
6	A	1602	1462	34.63
7	A	1533	1398	33.48
8	A	1451	1324	1.44
9	A	1216	1110	30.51
10	A	1152	1051	7.40
11	A	1146	1046	2.42
12	A	1078	983	18.40
13	A	1070	976	26.09
14	A	817	745	28.43
15	A	789	720	3.72
16	A	738	674	1.37
17	A	717	654	231.43
18	A	501	457	280.08
19	A	412	376	3.26
20	A	340	310	6.48
21	A	261	239	100.53

Atom	x (Å)	y (Å)	z (Å)
C1	-0.593	-0.060	-0.000
H2	0.033	1.984	-0.002
N3	0.229	1.014	0.000
N4	1.542	0.562	0.000
N5	1.470	-0.717	0.000
N6	0.161	-1.157	-0.000
H7	-2.468	0.813	0.003
H8	-2.437	-0.899	0.000
N9	-1.954	-0.033	-0.000

	C1	H2	N3	N4	N5	N6	H7	H8	N9
C1		2.1375	1.3516	2.2236	2.1652	1.3312	2.0692	2.0263	1.3617
H2	2.1375		0.9898	2.0735	3.0595	3.1437	2.7621	3.7968	2.8315
N3	1.3516	0.9898		1.3892	2.1301	2.1718	2.7045	3.2809	2.4206
N4	2.2236	2.0735	1.3892		1.2808	2.2051	4.0187	4.2390	3.5466
N5	2.1652	3.0595	2.1301	1.2808		1.3814	4.2258	3.9116	3.4922
N6	1.3312	3.1437	2.1718	2.2051	1.3814		3.2860	2.6108	2.3954
H7	2.0692	2.7621	2.7045	4.0187	4.2258	3.2860		1.7130	0.9904
H8	2.0263	3.7968	3.2809	4.2390	3.9116	2.6108	1.7130		0.9919
N9	1.3617	2.8315	2.4206	3.5466	3.4922	2.3954	0.9904	0.9919

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H2	131.205	C1	N3	N4	108.438
C1	N6	N5	105.907	C1	N9	H7	122.429
C1	N9	H8	117.994	H2	N3	N4	120.357
N3	C1	N6	108.097	N3	C1	N9	126.281
N3	N4	N5	105.763	N4	N5	N6	111.795
N6	C1	N9	125.621	H7	N9	H8	119.576

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

using model chemistry: HF/CEP-121G

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	0.047
2	H	0.393
3	N	-0.436
4	N	0.005
5	N	-0.053
6	N	-0.101
7	H	0.355
8	H	0.382
9	N	-0.592

	x	y	z	Total
	-6.020	4.426	0.003	7.472
CHELPG
AIM
ESP

	x	y	z
x	7.260	0.024	0.000
y	0.024	6.237	0.000
z	0.000	0.000	3.223

<r²>	98.836
(<r²>)^1/2	9.942

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

using model chemistry: HF/CEP-121G

States and conformations

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