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	hartrees
Energy at 0K	-311.862410
Energy at 298.15K	-311.870087
Nuclear repulsion energy	235.107461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3949	3572	105.22
2	A	3901	3528	35.35
3	A	3806	3442	32.89
4	A	1859	1681	234.80
5	A	1788	1617	114.03
6	A	1679	1518	63.23
7	A	1632	1476	32.11
8	A	1491	1349	2.25
9	A	1263	1143	12.58
10	A	1230	1112	24.90
11	A	1189	1075	6.67
12	A	1161	1050	30.73
13	A	1116	1010	4.96
14	A	869	786	95.58
15	A	797	721	7.69
16	A	793	718	4.78
17	A	729	659	240.90
18	A	563	509	109.79
19	A	423	382	10.59
20	A	341	308	7.81
21	A	266	240	57.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.608	-0.049	-0.008
H2	0.006	1.977	-0.084
N3	0.201	1.010	-0.006
N4	1.463	0.558	0.005
N5	1.394	-0.681	0.011
N6	0.121	-1.114	0.011
H7	-2.400	0.693	0.510
H8	-2.392	-0.883	0.028
N9	-1.974	0.013	-0.079

	C1	H2	N3	N4	N5	N6	H7	H8	N9
C1		2.1183	1.3320	2.1581	2.0999	1.2906	2.0072	1.9700	1.3698
H2	2.1183		0.9899	2.0359	3.0000	3.0944	2.7916	3.7347	2.7893
N3	1.3320	0.9899		1.3410	2.0696	2.1250	2.6700	3.2105	2.3937
N4	2.1581	2.0359	1.3410		1.2403	2.1436	3.8980	4.1157	3.4815
N5	2.0999	3.0000	2.0696	1.2403		1.3452	4.0657	3.7919	3.4409
N6	1.2906	3.0944	2.1250	2.1436	1.3452		3.1409	2.5235	2.3809
H7	2.0072	2.7916	2.6700	3.8980	4.0657	3.1409		1.6482	0.9949
H8	1.9700	3.7347	3.2105	4.1157	3.7919	2.5235	1.6482		0.9950
N9	1.3698	2.7893	2.3937	3.4815	3.4409	2.3809	0.9949	0.9950

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H2	131.092	C1	N3	N4	107.678
C1	N6	N5	105.610	C1	N9	H7	115.254
C1	N9	H8	111.854	H2	N3	N4	120.989
N3	C1	N6	108.230	N3	C1	N9	124.735
N3	N4	N5	106.531	N4	N5	N6	111.947
N6	C1	N9	126.978	H7	N9	H8	111.844

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

using model chemistry: HF/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	CHELPG	ESP
1	C	0.820	0.828	0.806
2	H	0.404	0.264	0.286
3	N	-0.591	-0.057	-0.085
4	N	-0.016	-0.290	-0.282
5	N	-0.064	-0.014	-0.020
6	N	-0.392	-0.528	-0.520
7	H	0.360	0.372	0.371
8	H	0.385	0.419	0.421
9	N	-0.905	-0.993	-0.978

	x	y	z	Total
	-4.860	3.695	1.021	6.190
CHELPG
AIM
ESP	-4.684	3.595	1.158	6.017

	x	y	z
x	6.838	-0.050	-0.051
y	-0.050	5.975	0.061
z	-0.051	0.061	3.056

<r²>	117.843
(<r²>)^1/2	10.856

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

using model chemistry: HF/6-311G*

States and conformations

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