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	hartrees
Energy at 0K	-297.511524
Energy at 298.15K	-297.518998
Nuclear repulsion energy	229.751996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3712	3532	83.92
2	A	3204	3048	0.63
3	A	3085	2936	9.74
4	A	1629	1550	47.89
5	A	1520	1446	0.23
6	A	1446	1376	28.03
7	A	1437	1367	4.30
8	A	1397	1329	2.97
9	A	1314	1251	19.87
10	A	1155	1099	7.48
11	A	1111	1057	5.31
12	A	1097	1044	27.13
13	A	1041	991	1.12
14	A	1002	954	0.49
15	A	700	666	3.19
16	A	339	323	4.23
17	A	3157	3004	6.09
18	A	1499	1426	10.99
19	A	1073	1021	2.85
20	A	749	713	6.04
21	A	714	679	18.67
22	A	602	573	75.25
23	A	273	260	0.06
24	A	85	81	0.44

Atom	x (Å)	y (Å)	z (Å)
N1	-1.139	-0.063	0.000
C2	0.000	0.596	0.000
C3	0.172	2.070	0.000
H4	0.716	2.408	0.885
H5	0.716	2.408	-0.885
H6	-0.814	2.532	0.000
N7	0.988	-0.318	0.000
N8	0.452	-1.549	0.000
N9	-0.820	-1.376	0.000
H10	1.987	-0.200	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.3160	2.5033	3.2144	3.2144	2.6153	2.1415	2.1769	1.3509	3.1293
C2	1.3160		1.4833	2.1401	2.1401	2.0998	1.3455	2.1924	2.1362	2.1412
C3	2.5033	1.4833		1.0929	1.0929	1.0889	2.5228	3.6295	3.5857	2.9069
H4	3.2144	2.1401	1.0929		1.7705	1.7719	2.8790	4.0637	4.1792	3.0343
H5	3.2144	2.1401	1.0929	1.7705		1.7719	2.8790	4.0637	4.1792	3.0343
H6	2.6153	2.0998	1.0889	1.7719	1.7719		3.3712	4.2728	3.9079	3.9133
N7	2.1415	1.3455	2.5228	2.8790	2.8790	3.3712		1.3427	2.0950	1.0068
N8	2.1769	2.1924	3.6295	4.0637	4.0637	4.2728	1.3427		1.2843	2.0434
N9	1.3509	2.1362	3.5857	4.1792	4.1792	3.9079	2.0950	1.2843		3.0441
H10	3.1293	2.1412	2.9069	3.0343	3.0343	3.9133	1.0068	2.0434	3.0441

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.723	N1	C2	N7	107.143
N1	N9	N8	111.370	C2	N1	N9	106.443
C2	C3	H4	111.440	C2	C3	H5	111.440
C2	C3	H6	108.469	C2	N7	N8	109.286
C2	N7	H10	130.534	C3	C2	N7	126.134
H4	C3	H5	108.190	H4	C3	H6	108.613
H5	C3	H6	108.613	N7	N8	N9	105.758
N8	N7	H10	120.179

All results from a given calculation for C₂H₄N₄ (1H-Tetrazole, 5-methyl-)

using model chemistry: mPW1PW91/6-31G**

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	N	-0.369
2	C	0.535
3	C	-0.454
4	H	0.169
5	H	0.169
6	H	0.195
7	N	-0.424
8	N	-0.048
9	N	-0.088
10	H	0.315

	x	y	z	Total
	4.180	4.058	0.000	5.826
CHELPG
AIM
ESP

<r²>	127.670
(<r²>)^1/2	11.299

All results from a given calculation for C2H4N4 (1H-Tetrazole, 5-methyl-)

using model chemistry: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for C₂H₄N₄ (1H-Tetrazole, 5-methyl-)