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	hartrees
Energy at 0K	-313.545886
Energy at 298.15K	-313.553126
HF Energy	-313.545886
Nuclear repulsion energy	230.558280

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3601	3546	34.47
2	A	3591	3536	51.90
3	A	3503	3449	27.13
4	A	1629	1604	168.62
5	A	1575	1551	125.42
6	A	1438	1416	22.68
7	A	1343	1323	9.95
8	A	1232	1213	8.74
9	A	1100	1084	8.54
10	A	1066	1050	11.59
11	A	1038	1022	13.42
12	A	974	959	9.84
13	A	936	922	20.27
14	A	739	728	18.43
15	A	722	711	0.42
16	A	703	692	3.40
17	A	605	596	237.26
18	A	472	465	65.24
19	A	378	372	4.03
20	A	298	294	4.70
21	A	279	275	38.59

Atom	x (Å)	y (Å)	z (Å)
C1	-0.626	-0.043	-0.002
H2	-0.002	2.016	-0.054
N3	0.198	1.029	-0.005
N4	1.494	0.581	0.004
N5	1.417	-0.704	0.008
N6	0.121	-1.139	0.010
H7	-2.448	0.747	0.432
H8	-2.422	-0.898	0.089
N9	-1.997	0.004	-0.082

	C1	H2	N3	N4	N5	N6	H7	H8	N9
C1		2.1527	1.3522	2.2093	2.1471	1.3256	2.0334	1.9909	1.3739
H2	2.1527		1.0081	2.0738	3.0686	3.1580	2.7985	3.7906	2.8337
N3	1.3522	1.0081		1.3715	2.1193	2.1694	2.6964	3.2532	2.4231
N4	2.2093	2.0738	1.3715		1.2868	2.2002	3.9684	4.1859	3.5385
N5	2.1471	3.0686	2.1193	1.2868		1.3675	4.1505	3.8444	3.4874
N6	1.3256	3.1580	2.1694	2.2002	1.3675		3.2147	2.5548	2.4075
H7	2.0334	2.7985	2.6964	3.9684	4.1505	3.2147		1.6809	1.0104
H8	1.9909	3.7906	3.2532	4.1859	3.8444	2.5548	1.6809		1.0115
N9	1.3739	2.8337	2.4231	3.5385	3.4874	2.4075	1.0104	1.0115

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H2	131.022	C1	N3	N4	108.411
C1	N6	N5	105.729	C1	N9	H7	116.216
C1	N9	H8	112.263	H2	N3	N4	120.495
N3	C1	N6	108.221	N3	C1	N9	125.461
N3	N4	N5	105.693	N4	N5	N6	111.945
N6	C1	N9	126.204	H7	N9	H8	112.485

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

using model chemistry: B97D3/aug-cc-pVTZ

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	0.364
2	H	0.038
3	N	0.497
4	N	-0.418
5	N	-0.228
6	N	-0.210
7	H	0.039
8	H	0.086
9	N	-0.168

	x	y	z	Total
	-5.015	3.514	0.842	6.181
CHELPG
AIM
ESP

	x	y	z
x	9.930	0.024	0.017
y	0.024	8.037	-0.009
z	0.017	-0.009	5.005

<r²>	121.357
(<r²>)^1/2	11.016

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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