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	hartrees
Energy at 0K	-297.441186
Energy at 298.15K	-297.435044
HF Energy	-297.595704
Nuclear repulsion energy	228.907630

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3660	3532	72.52
2	A	3155	3045	1.35
3	A	3047	2940	11.40
4	A	1589	1533	46.49
5	A	1497	1445	0.35
6	A	1419	1370	0.66
7	A	1415	1365	25.65
8	A	1368	1320	3.76
9	A	1277	1232	16.71
10	A	1112	1073	2.87
11	A	1084	1046	12.98
12	A	1060	1023	22.42
13	A	1015	979	1.28
14	A	993	958	1.11
15	A	687	663	3.12
16	A	337	325	3.82
17	A	3104	2995	7.82
18	A	1485	1433	7.89
19	A	1071	1034	2.03
20	A	741	715	4.58
21	A	709	684	11.62
22	A	578	558	66.69
23	A	274	264	0.09
24	A	85	82	0.45

Atom	x (Å)	y (Å)	z (Å)
N1	-1.144	-0.057	0.000
C2	0.000	0.598	0.000
C3	0.181	2.075	0.000
H4	0.730	2.410	0.885
H5	0.730	2.410	-0.885
H6	-0.802	2.547	0.000
N7	0.990	-0.319	0.000
N8	0.448	-1.557	0.000
N9	-0.828	-1.381	0.000
H10	1.991	-0.206	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.3178	2.5095	3.2222	3.2222	2.6265	2.1497	2.1875	1.3615	3.1383
C2	1.3178		1.4880	2.1454	2.1454	2.1082	1.3488	2.2006	2.1448	2.1469
C3	2.5095	1.4880		1.0947	1.0947	1.0904	2.5262	3.6412	3.5998	2.9114
H4	3.2222	2.1454	1.0947		1.7705	1.7748	2.8805	4.0744	4.1935	3.0357
H5	3.2222	2.1454	1.0947	1.7705		1.7748	2.8805	4.0744	4.1935	3.0357
H6	2.6265	2.1082	1.0904	1.7748	1.7748		3.3798	4.2903	3.9285	3.9215
N7	2.1497	1.3488	2.5262	2.8805	2.8805	3.3798		1.3515	2.1053	1.0074
N8	2.1875	2.2006	3.6412	4.0744	4.0744	4.2903	1.3515		1.2880	2.0507
N9	1.3615	2.1448	3.5998	4.1935	4.1935	3.9285	2.1053	1.2880		3.0539
H10	3.1383	2.1469	2.9114	3.0357	3.0357	3.9215	1.0074	2.0507	3.0539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.881	N1	C2	N7	107.477
N1	N9	N8	111.251	C2	N1	N9	106.297
C2	C3	H4	111.285	C2	C3	H5	111.285
C2	C3	H6	108.612	C2	N7	N8	108.731
C2	N7	H10	130.939	C3	C2	N7	125.641
H4	C3	H5	108.101	H4	C3	H6	108.748
H5	C3	H6	108.748	N7	N8	N9	106.243
N8	N7	H10	120.330

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

using model chemistry: G4

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	-0.260
2	C	0.423
3	C	-0.494
4	H	0.150
5	H	0.150
6	H	0.175
7	N	-0.248
8	N	-0.085
9	N	-0.098
10	H	0.288

	x	y	z	Total
	4.037	3.907	0.000	5.618
CHELPG
AIM
ESP

<r²>	128.400
(<r²>)^1/2	11.331

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

using model chemistry: G4

States and conformations

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