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	hartrees
Energy at 0K	-313.587947
Energy at 298.15K	-313.595359
Nuclear repulsion energy	232.561872

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3690	3543	43.14
2	A	3689	3542	77.13
3	A	3591	3447	36.90
4	A	1687	1619	290.39
5	A	1622	1557	22.71
6	A	1514	1453	29.14
7	A	1429	1372	18.68
8	A	1321	1268	9.66
9	A	1165	1119	10.43
10	A	1113	1069	12.51
11	A	1079	1036	7.68
12	A	1051	1009	28.95
13	A	1030	988	1.34
14	A	762	732	28.95
15	A	742	712	0.86
16	A	726	697	3.95
17	A	632	607	289.27
18	A	549	527	60.28
19	A	387	372	6.14
20	A	312	300	4.48
21	A	270	259	47.38

Atom	x (Å)	y (Å)	z (Å)
C1	-0.619	-0.043	-0.004
H2	0.008	2.005	-0.060
N3	0.202	1.020	-0.008
N4	1.479	0.573	0.005
N5	1.402	-0.699	0.009
N6	0.120	-1.128	0.011
H7	-2.430	0.722	0.475
H8	-2.401	-0.898	0.051
N9	-1.983	0.010	-0.081

	C1	H2	N3	N4	N5	N6	H7	H8	N9
C1		2.1427	1.3431	2.1867	2.1248	1.3124	2.0237	1.9770	1.3678
H2	2.1427		1.0052	2.0547	3.0432	3.1359	2.8060	3.7738	2.8185
N3	1.3431	1.0052		1.3538	2.0968	2.1498	2.6921	3.2334	2.4082
N4	2.1867	2.0547	1.3538		1.2739	2.1774	3.9401	4.1496	3.5091
N5	2.1248	3.0432	2.0968	1.2739		1.3525	4.1136	3.8083	3.4604
N6	1.3124	3.1359	2.1498	2.1774	1.3525		3.1842	2.5310	2.3932
H7	2.0237	2.8060	2.6921	3.9401	4.1136	3.1842		1.6755	1.0076
H8	1.9770	3.7738	3.2334	4.1496	3.8083	2.5310	1.6755		1.0084
N9	1.3678	2.8185	2.4082	3.5091	3.4604	2.3932	1.0076	1.0084

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H2	131.152	C1	N3	N4	108.352
C1	N6	N5	105.742	C1	N9	H7	116.020
C1	N9	H8	111.721	H2	N3	N4	120.427
N3	C1	N6	108.102	N3	C1	N9	125.327
N3	N4	N5	105.834	N4	N5	N6	111.967
N6	C1	N9	126.471	H7	N9	H8	112.422

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

using model chemistry: B1B95/6-311G**

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	0.560
2	H	0.255
3	N	-0.369
4	N	-0.034
5	N	-0.092
6	N	-0.313
7	H	0.227
8	H	0.248
9	N	-0.481

	x	y	z	Total
	-4.994	3.593	0.935	6.223
CHELPG
AIM
ESP

	x	y	z
x	7.924	-0.022	-0.045
y	-0.022	6.403	0.054
z	-0.045	0.054	3.215

<r²>	119.297
(<r²>)^1/2	10.922

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

using model chemistry: B1B95/6-311G**

States and conformations

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