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	hartrees
Energy at 0K	-311.733490
Energy at 298.15K	-311.740671
Nuclear repulsion energy	227.405161

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3723	3562	67.88
2	A	3639	3482	77.16
3	A	3604	3448	89.80
4	A	1695	1622	245.38
5	A	1643	1572	154.68
6	A	1416	1355	24.30
7	A	1330	1272	3.50
8	A	1117	1069	5.36
9	A	1082	1035	18.00
10	A	1040	995	1.91
11	A	1019	974	17.79
12	A	921	882	16.14
13	A	853	816	20.99
14	A	766	733	36.91
15	A	736	704	1.27
16	A	659	630	3.21
17	A	584	559	276.49
18	A	502	480	202.75
19	A	376	360	3.13
20	A	316	302	9.35
21	A	270	259	62.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.636	-0.039	0.000
H2	0.028	2.037	0.002
N3	-0.173	1.048	-0.001
N4	-1.528	0.597	0.000
N5	-1.444	-0.718	0.000
N6	-0.099	-1.160	-0.000
H7	2.517	0.838	-0.001
H8	2.468	-0.901	-0.000
N9	1.983	-0.015	0.000

	C1	H2	N3	N4	N5	N6	H7	H8	N9
C1		2.1627	1.3550	2.2552	2.1876	1.3405	2.0759	2.0247	1.3477
H2	2.1627		1.0087	2.1206	3.1238	3.1993	2.7627	3.8184	2.8342
N3	1.3550	1.0087		1.4287	2.1764	2.2096	2.6985	3.2821	2.4042
N4	2.2552	2.1206	1.4287		1.3177	2.2643	4.0528	4.2673	3.5643
N5	2.1876	3.1238	2.1764	1.3177		1.4151	4.2559	3.9158	3.4983
N6	1.3405	3.1993	2.2096	2.2643	1.4151		3.2922	2.5801	2.3762
H7	2.0759	2.7627	2.6985	4.0528	4.2559	3.2922		1.7394	1.0068
H8	2.0247	3.8184	3.2821	4.2673	3.9158	2.5801	1.7394		1.0094
N9	1.3477	2.8342	2.4042	3.5643	3.4983	2.3762	1.0068	1.0094

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H2	131.858	C1	N3	N4	108.198
C1	N6	N5	105.069	C1	N9	H7	123.045
C1	N9	H8	117.697	H2	N3	N4	119.944
N3	C1	N6	110.115	N3	C1	N9	125.639
N3	N4	N5	104.763	N4	N5	N6	111.856
N6	C1	N9	124.246	H7	N9	H8	119.258

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

using model chemistry: B1B95/3-21G

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	0.905
2	H	0.363
3	N	-0.610
4	N	-0.045
5	N	-0.084
6	N	-0.403
7	H	0.335
8	H	0.359
9	N	-0.820

	x	y	z	Total
	5.900	3.933	0.001	7.091
CHELPG
AIM
ESP

<r²>	122.922
(<r²>)^1/2	11.087

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

using model chemistry: B1B95/3-21G

States and conformations

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