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	hartrees
Energy at 0K	-313.301054
Energy at 298.15K	-313.308310
Nuclear repulsion energy	229.856503

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3579	3542	1.77
2	A	3579	3542	82.46
3	A	3481	3445	25.28
4	A	1616	1600	209.72
5	A	1566	1550	36.09
6	A	1445	1430	18.63
7	A	1337	1323	6.04
8	A	1233	1221	13.15
9	A	1112	1100	8.02
10	A	1072	1061	10.10
11	A	1034	1023	14.94
12	A	991	981	12.71
13	A	984	973	10.27
14	A	744	737	50.72
15	A	717	710	1.19
16	A	702	695	5.27
17	A	635	629	223.96
18	A	479	474	65.52
19	A	372	368	4.71
20	A	302	299	4.03
21	A	280	278	40.98

Atom	x (Å)	y (Å)	z (Å)
C1	-0.627	-0.041	-0.002
H2	0.004	2.026	-0.058
N3	0.201	1.032	-0.006
N4	1.497	0.584	0.005
N5	1.416	-0.711	0.009
N6	0.119	-1.144	0.010
H7	-2.448	0.728	0.479
H8	-2.409	-0.908	0.086
N9	-2.002	0.010	-0.088

	C1	H2	N3	N4	N5	N6	H7	H8	N9
C1		2.1614	1.3547	2.2135	2.1497	1.3316	2.0348	1.9844	1.3790
H2	2.1614		1.0145	2.0765	3.0803	3.1731	2.8260	3.8014	2.8440
N3	1.3547	1.0145		1.3716	2.1249	2.1780	2.7098	3.2531	2.4295
N4	2.2135	2.0765	1.3716		1.2974	2.2107	3.9760	4.1823	3.5468
N5	2.1497	3.0803	2.1249	1.2974		1.3680	4.1500	3.8313	3.4945
N6	1.3316	3.1731	2.1780	2.2107	1.3680		3.2113	2.5402	2.4163
H7	2.0348	2.8260	2.7098	3.9760	4.1500	3.2113		1.6824	1.0179
H8	1.9844	3.8014	3.2531	4.1823	3.8313	2.5402	1.6824		1.0190
N9	1.3790	2.8440	2.4295	3.5468	3.4945	2.4163	1.0179	1.0190

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H2	131.119	C1	N3	N4	108.565
C1	N6	N5	105.550	C1	N9	H7	115.366
C1	N9	H8	110.803	H2	N3	N4	120.237
N3	C1	N6	108.344	N3	C1	N9	125.430
N3	N4	N5	105.492	N4	N5	N6	112.048
N6	C1	N9	126.096	H7	N9	H8	111.369

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

using model chemistry: PBEPBE/6-31G(2df,p)

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.518
2	H	0.282
3	N	-0.265
4	N	-0.099
5	N	-0.100
6	N	-0.290
7	H	0.266
8	H	0.281
9	N	-0.593

	x	y	z	Total
	-4.885	3.404	0.918	6.025
CHELPG
AIM
ESP

	x	y	z
x	8.498	-0.027	-0.068
y	-0.027	6.672	0.054
z	-0.068	0.054	3.398

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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