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	hartrees
Energy at 0K	-313.610792
Energy at 298.15K	-313.618187
Nuclear repulsion energy	232.356159

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3678	3537	41.88
2	A	3674	3533	74.41
3	A	3579	3442	37.57
4	A	1671	1607	266.67
5	A	1617	1554	36.77
6	A	1501	1443	25.64
7	A	1411	1356	15.59
8	A	1304	1254	7.79
9	A	1153	1109	10.23
10	A	1106	1064	13.10
11	A	1074	1033	9.82
12	A	1034	994	18.56
13	A	1023	984	9.41
14	A	767	737	21.75
15	A	742	713	1.39
16	A	730	702	3.47
17	A	624	601	259.12
18	A	511	491	65.30
19	A	389	374	5.02
20	A	313	301	4.80
21	A	279	268	43.12

Atom	x (Å)	y (Å)	z (Å)
C1	-0.619	-0.042	-0.003
H2	0.004	2.006	-0.057
N3	0.201	1.021	-0.006
N4	1.480	0.574	0.005
N5	1.405	-0.699	0.009
N6	0.121	-1.129	0.010
H7	-2.435	0.735	0.449
H8	-2.405	-0.897	0.072
N9	-1.985	0.006	-0.081

	C1	H2	N3	N4	N5	N6	H7	H8	N9
C1		2.1416	1.3431	2.1882	2.1279	1.3147	2.0261	1.9813	1.3683
H2	2.1416		1.0049	2.0575	3.0463	3.1375	2.7963	3.7749	2.8204
N3	1.3431	1.0049		1.3558	2.0999	2.1519	2.6896	3.2369	2.4107
N4	2.1882	2.0575	1.3558		1.2748	2.1789	3.9435	4.1550	3.5122
N5	2.1279	3.0463	2.0999	1.2748		1.3541	4.1220	3.8153	3.4630
N6	1.3147	3.1375	2.1519	2.1789	1.3541		3.1934	2.5370	2.3935
H7	2.0261	2.7963	2.6896	3.9435	4.1220	3.1934		1.6759	1.0073
H8	1.9813	3.7749	3.2369	4.1550	3.8153	2.5370	1.6759		1.0083
N9	1.3683	2.8204	2.4107	3.5122	3.4630	2.3935	1.0073	1.0083

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H2	131.038	C1	N3	N4	108.336
C1	N6	N5	105.739	C1	N9	H7	116.221
C1	N9	H8	112.062	H2	N3	N4	120.549
N3	C1	N6	108.119	N3	C1	N9	125.515
N3	N4	N5	105.885	N4	N5	N6	111.919
N6	C1	N9	126.265	H7	N9	H8	112.496

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

using model chemistry: B3PW91/cc-pVTZ

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	0.200
2	H	0.167
3	N	-0.046
4	N	-0.102
5	N	-0.078
6	N	-0.202
7	H	0.147
8	H	0.166
9	N	-0.251

	x	y	z	Total
	-4.990	3.575	0.863	6.199
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	119.494
(<r²>)^1/2	10.931

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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