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	hartrees
Energy at 0K	-311.829865
Energy at 298.15K	-311.837525
Nuclear repulsion energy	235.162301

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3929	3557	120.54
2	A	3898	3529	49.29
3	A	3793	3435	47.33
4	A	1823	1651	307.82
5	A	1759	1593	36.62
6	A	1676	1517	53.23
7	A	1622	1468	24.01
8	A	1474	1334	1.97
9	A	1257	1139	12.69
10	A	1214	1099	21.05
11	A	1177	1066	5.84
12	A	1151	1042	32.04
13	A	1115	1010	5.58
14	A	864	782	54.21
15	A	798	722	3.60
16	A	794	719	3.80
17	A	693	627	254.05
18	A	533	482	90.05
19	A	424	384	7.87
20	A	343	311	8.63
21	A	281	254	45.99

Atom	x (Å)	y (Å)	z (Å)
C1	-0.607	-0.049	-0.009
H2	0.001	1.978	-0.066
N3	0.198	1.010	-0.007
N4	1.462	0.560	0.006
N5	1.395	-0.679	0.011
N6	0.122	-1.116	0.008
H7	-2.399	0.726	0.461
H8	-2.392	-0.883	0.071
N9	-1.971	0.007	-0.078

	C1	H2	N3	N4	N5	N6	H7	H8	N9
C1		2.1175	1.3300	2.1571	2.0988	1.2923	2.0079	1.9712	1.3665
H2	2.1175		0.9902	2.0378	3.0016	3.0973	2.7583	3.7326	2.7885
N3	1.3300	0.9902		1.3422	2.0700	2.1267	2.6538	3.2083	2.3903
N4	2.1571	2.0378	1.3422		1.2405	2.1452	3.8914	4.1153	3.4782
N5	2.0988	3.0016	2.0700	1.2405		1.3454	4.0703	3.7920	3.4359
N6	1.2923	3.0973	2.1267	2.1452	1.3454		3.1545	2.5250	2.3766
H7	2.0079	2.7583	2.6538	3.8914	4.0703	3.1545		1.6556	0.9952
H8	1.9712	3.7326	3.2083	4.1153	3.7920	2.5250	1.6556		0.9958
N9	1.3665	2.7885	2.3903	3.4782	3.4359	2.3766	0.9952	0.9958

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H2	131.181	C1	N3	N4	107.654
C1	N6	N5	105.429	C1	N9	H7	115.569
C1	N9	H8	112.161	H2	N3	N4	121.042
N3	C1	N6	108.383	N3	C1	N9	124.853
N3	N4	N5	106.478	N4	N5	N6	112.053
N6	C1	N9	126.708	H7	N9	H8	112.514

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

using model chemistry: HF/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	0.575
2	H	0.335
3	N	-0.378
4	N	-0.060
5	N	-0.064
6	N	-0.341
7	H	0.302
8	H	0.318
9	N	-0.686

	x	y	z	Total
	-4.837	3.634	0.938	6.122
CHELPG
AIM
ESP

	x	y	z
x	7.046	-0.039	-0.055
y	-0.039	6.042	0.051
z	-0.055	0.051	3.253

<r²>	117.403
(<r²>)^1/2	10.835

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

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

States and conformations

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