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	hartrees
Energy at 0K	-311.669866
Energy at 298.15K	-311.677512
Nuclear repulsion energy	231.107699

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4022	3621	87.60
2	A	3979	3582	140.41
3	A	3870	3484	109.25
4	A	1828	1646	456.18
5	A	1787	1609	95.64
6	A	1612	1451	33.43
7	A	1540	1386	29.72
8	A	1455	1310	4.54
9	A	1223	1101	29.63
10	A	1161	1045	10.29
11	A	1146	1032	1.27
12	A	1084	976	5.39
13	A	1058	953	37.94
14	A	844	760	64.39
15	A	801	721	3.98
16	A	758	683	50.36
17	A	739	666	173.79
18	A	552	497	338.45
19	A	415	374	3.40
20	A	348	313	7.72
21	A	301	271	64.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.631	-0.042	0.000
H2	-0.002	2.001	0.002
N3	-0.187	1.028	-0.000
N4	-1.497	0.576	-0.000
N5	-1.426	-0.695	-0.000
N6	-0.123	-1.132	0.000
H7	2.502	0.826	-0.001
H8	2.465	-0.886	-0.001
N9	1.984	-0.018	0.000

	C1	H2	N3	N4	N5	N6	H7	H8	N9
C1		2.1385	1.3470	2.2154	2.1579	1.3249	2.0634	2.0196	1.3535
H2	2.1385		0.9899	2.0650	3.0487	3.1348	2.7660	3.7978	2.8319
N3	1.3470	0.9899		1.3855	2.1224	2.1609	2.6971	3.2713	2.4100
N4	2.2154	2.0650	1.3855		1.2729	2.1917	4.0070	4.2234	3.5310
N5	2.1579	3.0487	2.1224	1.2729		1.3743	4.2128	3.8961	3.4765
N6	1.3249	3.1348	2.1609	2.1917	1.3743		3.2752	2.6000	2.3831
H7	2.0634	2.7660	2.6971	4.0070	4.2128	3.2752		1.7132	0.9910
H8	2.0196	3.7978	3.2713	4.2234	3.8961	2.6000	1.7132		0.9928
N9	1.3535	2.8319	2.4100	3.5310	3.4765	2.3831	0.9910	0.9928

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H2	131.839	C1	N3	N4	108.331
C1	N6	N5	106.141	C1	N9	H7	122.558
C1	N9	H8	117.996	H2	N3	N4	119.830
N3	C1	N6	107.946	N3	C1	N9	126.370
N3	N4	N5	105.869	N4	N5	N6	111.712
N6	C1	N9	125.684	H7	N9	H8	119.446

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

using model chemistry: HF/SDD

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	0.527
2	H	0.418
3	N	-0.602
4	N	-0.010
5	N	-0.038
6	N	-0.273
7	H	0.376
8	H	0.404
9	N	-0.803

	x	y	z	Total
	6.007	4.412	-0.001	7.453
CHELPG
AIM
ESP

	x	y	z
x	7.108	-0.007	0.000
y	-0.007	6.088	0.000
z	0.000	0.000	2.768

<r²>	121.825
(<r²>)^1/2	11.037

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

using model chemistry: HF/SDD

States and conformations

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