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	hartrees
Energy at 0K	-297.510920
Energy at 298.15K	-297.518400
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3685	3530	83.08
2	A	3193	3059	1.00
3	A	3077	2948	10.52
4	A	1628	1559	49.02
5	A	1500	1437	2.20
6	A	1426	1366	21.40
7	A	1416	1357	10.07
8	A	1380	1322	1.00
9	A	1306	1251	15.92
10	A	1153	1104	8.21
11	A	1112	1065	6.51
12	A	1090	1044	24.70
13	A	1032	988	1.04
14	A	987	946	0.28
15	A	698	668	3.05
16	A	335	321	4.11
17	A	3150	3018	5.76
18	A	1460	1398	8.63
19	A	1054	1010	1.51
20	A	747	716	4.61
21	A	709	680	17.49
22	A	611	585	63.08
23	A	273	262	0.07
24	A	81	77	0.67

Atom	x (Å)	y (Å)	z (Å)
N1	-1.138	-0.065	0.000
C2	0.000	0.596	0.000
C3	0.166	2.068	0.000
H4	0.711	2.407	0.888
H5	0.711	2.407	-0.888
H6	-0.824	2.527	0.000
N7	0.987	-0.316	0.000
N8	0.455	-1.546	0.000
N9	-0.817	-1.376	0.000
H10	1.988	-0.197	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.3162	2.5001	3.2121	3.2121	2.6110	2.1402	2.1749	1.3495	3.1292
C2	1.3162		1.4809	2.1383	2.1383	2.0991	1.3444	2.1896	2.1346	2.1409
C3	2.5001	1.4809		1.0954	1.0954	1.0914	2.5212	3.6248	3.5812	2.9068
H4	3.2121	2.1383	1.0954		1.7758	1.7771	2.8773	4.0590	4.1751	3.0334
H5	3.2121	2.1383	1.0954	1.7758		1.7771	2.8773	4.0590	4.1751	3.0334
H6	2.6110	2.0991	1.0914	1.7771	1.7771		3.3709	4.2685	3.9027	3.9152
N7	2.1402	1.3444	2.5212	2.8773	2.8773	3.3709		1.3397	2.0927	1.0080
N8	2.1749	2.1896	3.6248	4.0590	4.0590	4.2685	1.3397		1.2835	2.0417
N9	1.3495	2.1346	3.5812	4.1751	4.1751	3.9027	2.0927	1.2835		3.0429
H10	3.1292	2.1409	2.9068	3.0334	3.0334	3.9152	1.0080	2.0417	3.0429

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.616	N1	C2	N7	107.106
N1	N9	N8	111.359	C2	N1	N9	106.401
C2	C3	H4	111.315	C2	C3	H5	111.315
C2	C3	H6	108.424	C2	N7	N8	109.325
C2	N7	H10	130.495	C3	C2	N7	126.278
H4	C3	H5	108.307	H4	C3	H6	108.707
H5	C3	H6	108.707	N7	N8	N9	105.809
N8	N7	H10	120.180

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

using model chemistry: B1B95/aug-cc-pVDZ

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	-0.358
2	C	0.487
3	C	0.683
4	H	-0.076
5	H	-0.076
6	H	-0.136
7	N	-0.043
8	N	-0.108
9	N	-0.262
10	H	-0.111

	x	y	z	Total
	4.124	4.109	0.000	5.821
CHELPG
AIM
ESP

	x	y	z
x	7.975	0.202	0.000
y	0.202	9.490	0.000
z	0.000	0.000	5.320

<r²>	127.895
(<r²>)^1/2	11.309

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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