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	hartrees
Energy at 0K	-56.915284
Energy at 298.15K	-56.922548
Nuclear repulsion energy	120.373191

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3647	3522	72.33
2	A	3638	3513	29.42
3	A	3537	3416	23.18
4	A	1672	1614	151.67
5	A	1596	1541	136.37
6	A	1479	1429	29.49
7	A	1388	1341	23.99
8	A	1291	1247	10.02
9	A	1136	1097	10.12
10	A	1106	1068	13.73
11	A	1055	1019	15.93
12	A	1014	980	22.73
13	A	990	956	1.52
14	A	771	745	150.90
15	A	717	692	1.96
16	A	700	676	16.91
17	A	674	651	151.94
18	A	503	486	82.29
19	A	379	366	8.61
20	A	300	290	4.43
21	A	250	241	55.07

Atom	x (Å)	y (Å)	z (Å)
C1	-0.589	-0.055	-0.009
H2	0.056	2.019	-0.086
N3	0.245	1.021	-0.012
N4	1.548	0.560	0.008
N5	1.460	-0.739	0.017
N6	0.149	-1.166	0.013
H7	-2.414	0.681	0.529
H8	-2.385	-0.919	0.006
N9	-1.982	0.012	-0.110

	C1	H2	N3	N4	N5	N6	H7	H8	N9
C1		2.1737	1.3620	2.2239	2.1600	1.3333	2.0402	1.9928	1.3981
H2	2.1737		1.0183	2.0889	3.0958	3.1872	2.8761	3.8210	2.8607
N3	1.3620	1.0183		1.3821	2.1383	2.1888	2.7352	3.2685	2.4473
N4	2.2239	2.0889	1.3821		1.3012	2.2211	3.9981	4.2017	3.5742
N5	2.1600	3.0958	2.1383	1.3012		1.3786	4.1576	3.8490	3.5250
N6	1.3333	3.1872	2.1888	2.2211	1.3786		3.2009	2.5459	2.4376
H7	2.0402	2.8761	2.7352	3.9981	4.1576	3.2009		1.6834	1.0209
H8	1.9928	3.8210	3.2685	4.2017	3.8490	2.5459	1.6834		1.0210
N9	1.3981	2.8607	2.4473	3.5742	3.5250	2.4376	1.0209	1.0210

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H2	131.365	C1	N3	N4	108.270
C1	N6	N5	105.580	C1	N9	H7	114.091
C1	N9	H8	109.950	H2	N3	N4	120.212
N3	C1	N6	108.599	N3	C1	N9	124.906
N3	N4	N5	105.627	N4	N5	N6	111.921
N6	C1	N9	126.347	H7	N9	H8	111.066

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

using model chemistry: B3LYP/CEP-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	-0.611
2	H	0.359
3	N	-0.007
4	N	-0.071
5	N	-0.088
6	N	0.126
7	H	0.316
8	H	0.335
9	N	-0.359

	x	y	z	Total
	-4.949	3.562	1.032	6.184
CHELPG
AIM
ESP

	x	y	z
x	8.195	-0.042	0.017
y	-0.042	6.714	0.055
z	0.017	0.055	3.392

<r²>	98.700
(<r²>)^1/2	9.935

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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