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	hartrees
Energy at 0K	-313.372001
Energy at 298.15K	-313.379305
Nuclear repulsion energy	228.946884

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3810	3633	64.79
2	A	3742	3569	80.90
3	A	3678	3507	91.82
4	A	1725	1645	408.17
5	A	1670	1593	16.37
6	A	1461	1394	31.08
7	A	1384	1320	1.82
8	A	1232	1175	16.63
9	A	1115	1064	20.19
10	A	1057	1008	1.46
11	A	1051	1002	11.41
12	A	976	931	8.27
13	A	907	865	24.99
14	A	751	716	0.99
15	A	747	712	27.53
16	A	689	657	0.02
17	A	631	602	282.75
18	A	525	501	261.38
19	A	387	369	3.38
20	A	318	303	4.15
21	A	277	264	47.56

Atom	x (Å)	y (Å)	z (Å)
C1	-0.636	-0.037	-0.000
H2	-0.005	2.026	-0.000
N3	0.186	1.041	0.000
N4	1.511	0.588	-0.000
N5	1.432	-0.712	-0.000
N6	0.115	-1.149	0.000
H7	-2.520	0.831	0.001
H8	-2.468	-0.897	-0.000
N9	-1.986	-0.016	-0.000

	C1	H2	N3	N4	N5	N6	H7	H8	N9
C1		2.1573	1.3558	2.2366	2.1749	1.3420	2.0745	2.0233	1.3498
H2	2.1573		1.0033	2.0890	3.0912	3.1771	2.7846	3.8217	2.8447
N3	1.3558	1.0033		1.3999	2.1496	2.1910	2.7147	3.2859	2.4155
N4	2.2366	2.0890	1.3999		1.3024	2.2290	4.0387	4.2471	3.5488
N5	2.1749	3.0912	2.1496	1.3024		1.3874	4.2423	3.9039	3.4874
N6	1.3420	3.1771	2.1910	2.2290	1.3874		3.2964	2.5953	2.3869
H7	2.0745	2.7846	2.7147	4.0387	4.2423	3.2964		1.7284	1.0017
H8	2.0233	3.8217	3.2859	4.2471	3.9039	2.5953	1.7284		1.0038
N9	1.3498	2.8447	2.4155	3.5488	3.4874	2.3869	1.0017	1.0038

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H2	131.671	C1	N3	N4	108.499
C1	N6	N5	105.652	C1	N9	H7	123.146
C1	N9	H8	117.809	H2	N3	N4	119.830
N3	C1	N6	108.613	N3	C1	N9	126.447
N3	N4	N5	105.343	N4	N5	N6	111.893
N6	C1	N9	124.940	H7	N9	H8	119.045

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	0.719
2	H	0.371
3	N	-0.627
4	N	0.011
5	N	-0.088
6	N	-0.341
7	H	0.349
8	H	0.373
9	N	-0.767

	x	y	z	Total
	-6.077	4.099	0.001	7.330
CHELPG
AIM
ESP

	x	y	z
x	7.877	0.013	0.000
y	0.013	6.125	0.000
z	0.000	0.000	2.257

<r²>	122.443
(<r²>)^1/2	11.065

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)