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	hartrees
Energy at 0K	-311.893793
Energy at 298.15K	-311.901410
HF Energy	-311.893793
Nuclear repulsion energy	235.196031

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3908	3550	131.20
2	A	3884	3529	49.58
3	A	3783	3437	50.38
4	A	1819	1653	307.74
5	A	1762	1601	58.90
6	A	1664	1512	64.88
7	A	1614	1467	33.82
8	A	1471	1337	1.39
9	A	1250	1136	13.88
10	A	1210	1100	23.93
11	A	1177	1069	7.91
12	A	1142	1037	27.80
13	A	1106	1005	8.01
14	A	835	759	43.87
15	A	792	720	1.97
16	A	785	714	3.75
17	A	685	623	277.45
18	A	530	481	88.50
19	A	424	385	8.84
20	A	333	303	8.64
21	A	264	240	49.50

Atom	x (Å)	y (Å)	z (Å)
C1	-0.607	-0.034	-0.030
H2	0.003	1.939	-0.058
N3	0.232	0.981	-0.028
N4	1.452	0.564	0.014
N5	1.368	-0.692	0.026
N6	0.134	-1.097	0.005
H7	-2.361	0.534	0.719
H8	-2.371	-0.882	-0.061
N9	-1.990	0.046	-0.078

	C1	H2	N3	N4	N5	N6	H7	H8	N9
C1		2.0645	1.3163	2.1437	2.0825	1.2961	1.9903	1.9586	1.3865
H2	2.0645		0.9851	1.9979	2.9650	3.0391	2.8582	3.6874	2.7490
N3	1.3163	0.9851		1.2893	2.0230	2.0805	2.7357	3.2018	2.4115
N4	2.1437	1.9979	1.2893		1.2593	2.1207	3.8778	4.0883	3.4817
N5	2.0825	2.9650	2.0230	1.2593		1.2995	3.9865	3.7456	3.4399
N6	1.2961	3.0391	2.0805	2.1207	1.2995		3.0648	2.5151	2.4129
H7	1.9903	2.8582	2.7357	3.8778	3.9865	3.0648		1.6163	1.0059
H8	1.9586	3.6874	3.2018	4.0883	3.7456	2.5151	1.6163		1.0034
N9	1.3865	2.7490	2.4115	3.4817	3.4399	2.4129	1.0059	1.0034

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H2	126.952	C1	N3	N4	110.713
C1	N6	N5	106.702	C1	N9	H7	111.605
C1	N9	H8	109.024	H2	N3	N4	122.334
N3	C1	N6	105.570	N3	C1	N9	126.285
N3	N4	N5	105.073	N4	N5	N6	111.939
N6	C1	N9	128.139	H7	N9	H8	107.116

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

using model chemistry: HF/TZVP

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	-0.023
2	H	0.265
3	N	-0.116
4	N	-0.086
5	N	-0.039
6	N	-0.135
7	H	0.231
8	H	0.253
9	N	-0.350

	x	y	z	Total
	-4.939	3.793	0.943	6.298
CHELPG
AIM
ESP

	x	y	z
x	7.246	-0.047	-0.020
y	-0.047	6.414	0.028
z	-0.020	0.028	3.793

<r²>	117.928
(<r²>)^1/2	10.859

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

using model chemistry: HF/TZVP

States and conformations

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