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	hartrees
Energy at 0K	-313.499807
Energy at 298.15K	-313.507184
Nuclear repulsion energy	232.412997

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3703	3516	78.60
2	A	3695	3508	38.70
3	A	3594	3412	34.82
4	A	1712	1625	250.35
5	A	1651	1568	45.16
6	A	1535	1457	27.57
7	A	1442	1369	15.77
8	A	1337	1270	10.88
9	A	1184	1124	9.38
10	A	1130	1073	10.11
11	A	1092	1037	5.79
12	A	1076	1022	32.91
13	A	1037	985	1.51
14	A	769	730	74.14
15	A	745	707	0.58
16	A	731	694	5.54
17	A	664	631	261.09
18	A	519	493	84.96
19	A	386	367	8.65
20	A	312	296	4.83
21	A	263	250	52.39

Atom	x (Å)	y (Å)	z (Å)
C1	-0.619	-0.042	-0.004
H2	0.009	2.005	-0.073
N3	0.203	1.019	-0.007
N4	1.479	0.575	0.005
N5	1.402	-0.700	0.010
N6	0.121	-1.129	0.011
H7	-2.429	0.704	0.505
H8	-2.398	-0.901	0.038
N9	-1.986	0.014	-0.083

	C1	H2	N3	N4	N5	N6	H7	H8	N9
C1		2.1426	1.3426	2.1873	2.1261	1.3150	2.0233	1.9754	1.3704
H2	2.1426		1.0067	2.0528	3.0443	3.1372	2.8233	3.7749	2.8189
N3	1.3426	1.0067		1.3518	2.0968	2.1499	2.7000	3.2329	2.4101
N4	2.1873	2.0528	1.3518		1.2773	2.1788	3.9427	4.1484	3.5116
N5	2.1261	3.0443	2.0968	1.2773		1.3511	4.1111	3.8054	3.4642
N6	1.3150	3.1372	2.1499	2.1788	1.3511		3.1797	2.5292	2.3990
H7	2.0233	2.8233	2.7000	3.9427	4.1111	3.1797		1.6722	1.0098
H8	1.9754	3.7749	3.2329	4.1484	3.8054	2.5292	1.6722		1.0104
N9	1.3704	2.8189	2.4101	3.5116	3.4642	2.3990	1.0098	1.0104

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H2	131.035	C1	N3	N4	108.542
C1	N6	N5	105.765	C1	N9	H7	115.610
C1	N9	H8	111.244	H2	N3	N4	120.293
N3	C1	N6	107.986	N3	C1	N9	125.328
N3	N4	N5	105.756	N4	N5	N6	111.949
N6	C1	N9	126.584	H7	N9	H8	111.744

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

using model chemistry: B1B95/6-31G*

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	0.734
2	H	0.373
3	N	-0.525
4	N	-0.040
5	N	-0.085
6	N	-0.392
7	H	0.351
8	H	0.372
9	N	-0.789

	x	y	z	Total
	-4.935	3.529	1.036	6.155
CHELPG
AIM
ESP

	x	y	z
x	7.653	-0.041	-0.051
y	-0.041	6.103	0.079
z	-0.051	0.079	2.788

<r²>	119.258
(<r²>)^1/2	10.921

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

using model chemistry: B1B95/6-31G*

States and conformations

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