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	hartrees
Energy at 0K	-313.618002
Energy at 298.15K	-313.625437
Nuclear repulsion energy	232.540042

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3707	3547	44.29
2	A	3705	3544	81.49
3	A	3607	3451	39.29
4	A	1696	1622	296.78
5	A	1632	1561	24.15
6	A	1519	1453	29.42
7	A	1438	1376	18.88
8	A	1330	1272	9.47
9	A	1175	1124	12.51
10	A	1121	1072	13.22
11	A	1087	1040	7.29
12	A	1056	1010	27.44
13	A	1039	994	2.12
14	A	768	735	25.27
15	A	748	716	0.78
16	A	732	701	3.64
17	A	629	602	296.67
18	A	547	523	62.13
19	A	391	374	5.85
20	A	315	302	4.71
21	A	273	261	48.83

Atom	x (Å)	y (Å)	z (Å)
C1	-0.619	-0.043	-0.004
H2	0.008	2.006	-0.060
N3	0.202	1.021	-0.008
N4	1.480	0.572	0.005
N5	1.402	-0.699	0.009
N6	0.120	-1.128	0.011
H7	-2.432	0.727	0.465
H8	-2.402	-0.899	0.053
N9	-1.983	0.009	-0.079

	C1	H2	N3	N4	N5	N6	H7	H8	N9
C1		2.1430	1.3437	2.1872	2.1254	1.3132	2.0249	1.9783	1.3670
H2	2.1430		1.0050	2.0559	3.0439	3.1364	2.8048	3.7758	2.8203
N3	1.3437	1.0050		1.3547	2.0977	2.1505	2.6924	3.2355	2.4093
N4	2.1872	2.0559	1.3547		1.2734	2.1766	3.9423	4.1512	3.5096
N5	2.1254	3.0439	2.0977	1.2734		1.3518	4.1165	3.8094	3.4597
N6	1.3132	3.1364	2.1505	2.1766	1.3518		3.1878	2.5326	2.3924
H7	2.0249	2.8048	2.6924	3.9423	4.1165	3.1878		1.6775	1.0073
H8	1.9783	3.7758	3.2355	4.1512	3.8094	2.5326	1.6775		1.0081
N9	1.3670	2.8203	2.4093	3.5096	3.4597	2.3924	1.0073	1.0081

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H2	131.143	C1	N3	N4	108.299
C1	N6	N5	105.782	C1	N9	H7	116.223
C1	N9	H8	111.914	H2	N3	N4	120.482
N3	C1	N6	108.066	N3	C1	N9	125.442
N3	N4	N5	105.869	N4	N5	N6	111.982
N6	C1	N9	126.398	H7	N9	H8	112.683

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

using model chemistry: mPW1PW91/6-311G**

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	0.586
2	H	0.254
3	N	-0.368
4	N	-0.040
5	N	-0.090
6	N	-0.327
7	H	0.227
8	H	0.248
9	N	-0.490

	x	y	z	Total
	-5.058	3.631	0.928	6.295
CHELPG
AIM
ESP

	x	y	z
x	7.898	-0.020	-0.040
y	-0.020	6.397	0.051
z	-0.040	0.051	3.219

<r²>	119.356
(<r²>)^1/2	10.925

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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