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	hartrees
Energy at 0K	-313.516636
Energy at 298.15K	-313.524003
Nuclear repulsion energy	232.161764

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3709	3541	41.14
2	A	3705	3537	79.58
3	A	3600	3437	36.39
4	A	1694	1617	278.84
5	A	1625	1552	18.40
6	A	1521	1452	27.40
7	A	1427	1362	15.16
8	A	1324	1264	11.09
9	A	1175	1122	9.67
10	A	1115	1064	9.77
11	A	1080	1031	6.37
12	A	1063	1015	31.52
13	A	1031	984	1.51
14	A	757	722	41.85
15	A	741	708	0.66
16	A	725	692	4.64
17	A	641	612	285.26
18	A	523	500	75.80
19	A	386	369	7.60
20	A	311	297	4.52
21	A	265	253	50.07

Atom	x (Å)	y (Å)	z (Å)
C1	-0.620	-0.042	-0.004
H2	0.006	2.006	-0.068
N3	0.202	1.021	-0.007
N4	1.481	0.576	0.005
N5	1.404	-0.702	0.009
N6	0.120	-1.131	0.012
H7	-2.432	0.712	0.492
H8	-2.399	-0.901	0.041
N9	-1.987	0.012	-0.082

	C1	H2	N3	N4	N5	N6	H7	H8	N9
C1		2.1428	1.3442	2.1906	2.1285	1.3170	2.0245	1.9759	1.3696
H2	2.1428		1.0063	2.0564	3.0481	3.1402	2.8166	3.7746	2.8188
N3	1.3442	1.0063		1.3546	2.1003	2.1537	2.6990	3.2347	2.4112
N4	2.1906	2.0564	1.3546		1.2797	2.1830	3.9463	4.1522	3.5145
N5	2.1285	3.0481	2.1003	1.2797		1.3531	4.1164	3.8080	3.4656
N6	1.3170	3.1402	2.1537	2.1830	1.3531		3.1849	2.5301	2.3989
H7	2.0245	2.8166	2.6990	3.9463	4.1164	3.1849		1.6754	1.0089
H8	1.9759	3.7746	3.2347	4.1522	3.8080	2.5301	1.6754		1.0096
N9	1.3696	2.8188	2.4112	3.5145	3.4656	2.3989	1.0089	1.0096

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H2	130.925	C1	N3	N4	108.524
C1	N6	N5	105.716	C1	N9	H7	115.854
C1	N9	H8	111.403	H2	N3	N4	120.436
N3	C1	N6	108.057	N3	C1	N9	125.370
N3	N4	N5	105.705	N4	N5	N6	111.995
N6	C1	N9	126.477	H7	N9	H8	112.204

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

using model chemistry: B1B95/6-31G**

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	0.726
2	H	0.303
3	N	-0.438
4	N	-0.050
5	N	-0.086
6	N	-0.390
7	H	0.286
8	H	0.306
9	N	-0.657

	x	y	z	Total
	-4.975	3.534	0.987	6.182
CHELPG
AIM
ESP

	x	y	z
x	7.741	-0.039	-0.057
y	-0.039	6.176	0.078
z	-0.057	0.078	2.815

<r²>	119.401
(<r²>)^1/2	10.927

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

using model chemistry: B1B95/6-31G**

States and conformations

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