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	hartrees
Energy at 0K	-310.005329
Energy at 298.15K	-310.012916
Nuclear repulsion energy	230.603624

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3918	3548	91.60
2	A	3874	3508	129.80
3	A	3797	3438	96.81
4	A	1819	1647	194.71
5	A	1751	1586	304.18
6	A	1544	1399	29.70
7	A	1475	1336	8.92
8	A	1350	1223	5.82
9	A	1187	1075	18.90
10	A	1129	1023	15.19
11	A	1122	1016	0.96
12	A	992	899	11.56
13	A	942	853	34.89
14	A	865	783	116.23
15	A	787	713	4.83
16	A	729	660	0.05
17	A	671	607	291.74
18	A	554	501	260.75
19	A	415	376	2.91
20	A	347	314	11.93
21	A	314	284	56.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.627	-0.048	-0.000
H2	0.029	2.006	0.001
N3	-0.171	1.034	0.000
N4	-1.508	0.576	-0.000
N5	-1.435	-0.692	-0.000
N6	-0.104	-1.139	0.000
H7	2.488	0.831	-0.000
H8	2.460	-0.884	0.001
N9	1.970	-0.017	-0.000

	C1	H2	N3	N4	N5	N6	H7	H8	N9
C1		2.1395	1.3444	2.2240	2.1605	1.3135	2.0577	2.0143	1.3429
H2	2.1395		0.9931	2.0995	3.0698	3.1480	2.7248	3.7765	2.8033
N3	1.3444	0.9931		1.4125	2.1388	2.1735	2.6667	3.2558	2.3849
N4	2.2240	2.0995	1.4125		1.2697	2.2158	4.0034	4.2274	3.5274
N5	2.1605	3.0698	2.1388	1.2697		1.4040	4.2081	3.8996	3.4711
N6	1.3135	3.1480	2.1735	2.2158	1.4040		3.2557	2.5766	2.3580
H7	2.0577	2.7248	2.6667	4.0034	4.2081	3.2557		1.7156	0.9938
H8	2.0143	3.7765	3.2558	4.2274	3.8996	2.5766	1.7156		0.9961
N9	1.3429	2.8033	2.3849	3.5274	3.4711	2.3580	0.9938	0.9961

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H2	131.914	C1	N3	N4	107.528
C1	N6	N5	105.271	C1	N9	H7	122.737
C1	N9	H8	118.145	H2	N3	N4	120.558
N3	C1	N6	109.722	N3	C1	N9	125.114
N3	N4	N5	105.640	N4	N5	N6	111.839
N6	C1	N9	125.164	H7	N9	H8	119.119

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

using model chemistry: HF/3-21G

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	CHELPG	ESP
1	C	1.160	0.851	1.185
2	H	0.402	0.276	0.299
3	N	-0.759	-0.094	-0.252
4	N	-0.022	-0.281	-0.252
5	N	-0.058	-0.013	-0.028
6	N	-0.512	-0.529	-0.619
7	H	0.362	0.381	0.537
8	H	0.387	0.423	0.557
9	N	-0.960	-1.014	-1.427

	x	y	z	Total
	5.796	4.120	0.005	7.111
CHELPG	-4.601	3.502	1.186	5.902
AIM
ESP	5.648	4.027	0.005	6.937

	x	y	z
x	6.349	0.047	0.000
y	0.047	5.346	-0.000
z	0.000	-0.000	1.659

<r²>	121.129
(<r²>)^1/2	11.006

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

using model chemistry: HF/3-21G

States and conformations

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