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	hartrees
Energy at 0K	-307.855272
Energy at 298.15K	-307.861872
Nuclear repulsion energy	221.436684

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3791	3395	19.45
2	A	3681	3296	56.22
3	A	3601	3225	40.83
4	A	1715	1536	84.09
5	A	1645	1473	76.92
6	A	1464	1311	7.95
7	A	1314	1177	8.90
8	A	1160	1038	0.95
9	A	1111	995	7.45
10	A	1085	972	6.05
11	A	1005	900	9.77
12	A	983	880	17.37
13	A	937	839	2.68
14	A	707	634	28.33
15	A	656	587	2.82
16	A	623	558	5.52
17	A	560	501	301.22
18	A	428	384	79.42
19	A	352	316	7.02
20	A	296	266	54.15
21	A	279	250	6.66

Atom	x (Å)	y (Å)	z (Å)
C1	-0.647	-0.046	0.008
H2	-0.066	2.086	-0.042
N3	0.186	1.067	-0.004
N4	1.557	0.632	-0.000
N5	1.471	-0.742	0.004
N6	0.107	-1.203	0.016
H7	-2.498	0.758	0.485
H8	-2.470	-0.929	0.090
N9	-2.047	0.012	-0.099

	C1	H2	N3	N4	N5	N6	H7	H8	N9
C1		2.2107	1.3908	2.3058	2.2298	1.3813	2.0731	2.0264	1.4049
H2	2.2107		1.0507	2.1795	3.2194	3.2943	2.8210	3.8583	2.8692
N3	1.3908	1.0507		1.4377	2.2189	2.2714	2.7460	3.3237	2.4721
N4	2.3058	2.1795	1.4377		1.3765	2.3380	4.0853	4.3189	3.6579
N5	2.2298	3.2194	2.2189	1.3765		1.4395	4.2700	3.9458	3.5994
N6	1.3813	3.2943	2.2714	2.3380	1.4395		3.2940	2.5923	2.4758
H7	2.0731	2.8210	2.7460	4.0853	4.2700	3.2940		1.7325	1.0491
H8	2.0264	3.8583	3.3237	4.3189	3.9458	2.5923	1.7325		1.0484
N9	1.4049	2.8692	2.4721	3.6579	3.5994	2.4758	1.0491	1.0484

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H2	129.252	C1	N3	N4	109.204
C1	N6	N5	104.447	C1	N9	H7	114.517
C1	N9	H8	110.537	H2	N3	N4	121.518
N3	C1	N6	110.049	N3	C1	N9	124.313
N3	N4	N5	104.065	N4	N5	N6	112.233
N6	C1	N9	125.391	H7	N9	H8	111.384

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

using model chemistry: LSDA/STO-3G

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	0.184
2	H	0.259
3	N	-0.204
4	N	-0.068
5	N	-0.081
6	N	-0.183
7	H	0.223
8	H	0.241
9	N	-0.370

	x	y	z	Total
	-4.916	3.308	1.184	6.043
CHELPG
AIM
ESP

	x	y	z
x	6.042	-0.065	-0.079
y	-0.065	4.310	0.091
z	-0.079	0.091	1.056

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/STO-3G

States and conformations

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