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	hartrees
Energy at 0K	-313.635531
Energy at 298.15K	-313.642817
Nuclear repulsion energy	230.774762

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3679	3547	48.50
2	A	3667	3536	82.10
3	A	3573	3445	40.45
4	A	1671	1611	263.06
5	A	1615	1557	74.22
6	A	1488	1435	30.49
7	A	1399	1349	17.91
8	A	1296	1249	10.76
9	A	1143	1102	12.85
10	A	1096	1057	11.64
11	A	1067	1028	13.23
12	A	1019	983	14.04
13	A	1006	970	13.14
14	A	744	717	17.58
15	A	734	708	1.13
16	A	710	684	3.30
17	A	615	593	286.32
18	A	488	471	75.91
19	A	387	373	6.78
20	A	305	294	5.00
21	A	263	254	47.54

Atom	x (Å)	y (Å)	z (Å)
C1	-0.624	-0.041	-0.002
H2	0.006	2.018	-0.066
N3	0.200	1.029	-0.005
N4	1.492	0.577	0.004
N5	1.414	-0.706	0.008
N6	0.120	-1.135	0.011
H7	-2.457	0.734	0.450
H8	-2.422	-0.903	0.049
N9	-1.996	0.006	-0.078

	C1	H2	N3	N4	N5	N6	H7	H8	N9
C1		2.1548	1.3512	2.2051	2.1440	1.3233	2.0406	1.9947	1.3743
H2	2.1548		1.0094	2.0715	3.0674	3.1566	2.8245	3.8006	2.8382
N3	1.3512	1.0094		1.3694	2.1180	2.1664	2.7113	3.2580	2.4234
N4	2.2051	2.0715	1.3694		1.2853	2.1945	3.9774	4.1856	3.5353
N5	2.1440	3.0674	2.1180	1.2853		1.3635	4.1538	3.8419	3.4843
N6	1.3233	3.1566	2.1664	2.1945	1.3635		3.2141	2.5534	2.4055
H7	2.0406	2.8245	2.7113	3.9774	4.1538	3.2141		1.6866	1.0113
H8	1.9947	3.8006	3.2580	4.1856	3.8419	2.5534	1.6866		1.0124
N9	1.3743	2.8382	2.4234	3.5353	3.4843	2.4055	1.0113	1.0124

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H2	131.242	C1	N3	N4	108.290
C1	N6	N5	105.862	C1	N9	H7	116.788
C1	N9	H8	112.511	H2	N3	N4	120.351
N3	C1	N6	108.190	N3	C1	N9	125.532
N3	N4	N5	105.802	N4	N5	N6	111.855
N6	C1	N9	126.175	H7	N9	H8	112.903

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

using model chemistry: B3LYP/6-31+G**

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	ESP
1	C	0.374	0.723
2	H	0.321	0.265
3	N	-0.334	-0.039
4	N	-0.054	-0.296
5	N	-0.087	-0.037
6	N	-0.263	-0.466
7	H	0.298	0.348
8	H	0.327	0.394
9	N	-0.581	-0.892

	x	y	z	Total
	-5.171	3.687	0.898	6.414
CHELPG
AIM
ESP	-4.982	3.572	1.060	6.222

	x	y	z
x	9.037	0.023	0.041
y	0.023	7.399	-0.009
z	0.041	-0.009	4.513

<r²>	121.512
(<r²>)^1/2	11.023

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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