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	hartrees
Energy at 0K	-313.538744
Energy at 298.15K	-313.546147
Nuclear repulsion energy	232.105682

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3670	3527	81.21
2	A	3660	3518	39.05
3	A	3560	3422	30.40
4	A	1684	1619	264.56
5	A	1603	1541	10.14
6	A	1522	1463	25.31
7	A	1427	1371	17.77
8	A	1315	1264	8.78
9	A	1174	1128	8.89
10	A	1119	1075	13.38
11	A	1082	1040	7.02
12	A	1056	1015	27.51
13	A	1031	991	3.03
14	A	774	744	59.64
15	A	740	711	0.84
16	A	730	701	5.32
17	A	664	638	217.12
18	A	521	501	66.50
19	A	386	371	6.37
20	A	311	299	4.52
21	A	263	253	45.34

Atom	x (Å)	y (Å)	z (Å)
C1	-0.619	-0.043	-0.005
H2	0.004	2.011	-0.060
N3	0.203	1.022	-0.009
N4	1.480	0.575	0.006
N5	1.403	-0.701	0.010
N6	0.121	-1.132	0.011
H7	-2.421	0.705	0.515
H8	-2.394	-0.904	0.068
N9	-1.989	0.014	-0.089

	C1	H2	N3	N4	N5	N6	H7	H8	N9
C1		2.1473	1.3455	2.1882	2.1264	1.3170	2.0189	1.9738	1.3733
H2	2.1473		1.0106	2.0605	3.0522	3.1463	2.8128	3.7764	2.8213
N3	1.3455	1.0106		1.3526	2.0990	2.1556	2.6942	3.2340	2.4140
N4	2.1882	2.0605	1.3526		1.2778	2.1819	3.9357	4.1469	3.5150
N5	2.1264	3.0522	2.0990	1.2778		1.3526	4.1050	3.8029	3.4676
N6	1.3170	3.1463	2.1556	2.1819	1.3526		3.1767	2.5261	2.4032
H7	2.0189	2.8128	2.6942	3.9357	4.1050	3.1767		1.6704	1.0146
H8	1.9738	3.7764	3.2340	4.1469	3.8029	2.5261	1.6704		1.0152
N9	1.3733	2.8213	2.4140	3.5150	3.4676	2.4032	1.0146	1.0152

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H2	130.861	C1	N3	N4	108.390
C1	N6	N5	105.592	C1	N9	H7	114.604
C1	N9	H8	110.554	H2	N3	N4	120.684
N3	C1	N6	108.112	N3	C1	N9	125.211
N3	N4	N5	105.842	N4	N5	N6	112.061
N6	C1	N9	126.560	H7	N9	H8	110.751

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

using model chemistry: B1B95/cc-pVDZ

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	0.301
2	H	0.118
3	N	-0.101
4	N	-0.075
5	N	-0.092
6	N	-0.240
7	H	0.114
8	H	0.127
9	N	-0.153

	x	y	z	Total
	-4.841	3.489	0.970	6.045
CHELPG
AIM
ESP

	x	y	z
x	7.702	-0.015	-0.083
y	-0.015	6.145	0.064
z	-0.083	0.064	2.925

<r²>	119.357
(<r²>)^1/2	10.925

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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