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	hartrees
Energy at 0K	-297.564648
Energy at 298.15K	-297.572294
Nuclear repulsion energy	233.269503

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3311	3160	1.12
2	A	3214	3068	1.55
3	A	3180	3035	8.66
4	A	3099	2958	18.59
5	A	1543	1472	5.16
6	A	1510	1441	17.14
7	A	1500	1432	13.08
8	A	1465	1398	4.89
9	A	1456	1390	8.67
10	A	1346	1284	18.06
11	A	1340	1279	9.35
12	A	1288	1229	13.18
13	A	1179	1125	10.67
14	A	1163	1110	0.08
15	A	1074	1025	30.33
16	A	1060	1012	12.15
17	A	1044	997	2.65
18	A	897	856	12.54
19	A	737	704	5.27
20	A	736	703	13.45
21	A	709	677	6.95
22	A	378	361	5.18
23	A	242	231	5.44
24	A	86	82	0.00

Atom	x (Å)	y (Å)	z (Å)
H1	2.299	-1.194	-0.000
C2	1.403	-0.595	0.000
N3	0.186	-1.110	0.000
N4	1.400	0.749	-0.000
N5	0.147	1.101	0.000
N6	-0.550	-0.017	-0.000
H7	-2.353	-0.551	-0.888
H8	-2.329	0.999	-0.003
H9	-2.353	-0.545	0.892
C10	-1.994	-0.034	-0.000

	H1	C2	N3	N4	N5	N6	H7	H8	H9	C10
H1		1.0771	2.1142	2.1411	3.1460	3.0829	4.7796	5.1210	4.7810	4.4462
C2	1.0771		1.3216	1.3444	2.1108	2.0377	3.8606	4.0585	3.8614	3.4430
N3	2.1142	1.3216		2.2202	2.2112	1.3182	2.7479	3.2821	2.7500	2.4307
N4	2.1411	1.3444	2.2202		1.3014	2.0954	4.0700	3.7373	4.0689	3.4828
N5	3.1460	2.1108	2.2112	1.3014		1.3174	3.1255	2.4781	3.1232	2.4230
N6	3.0829	2.0377	1.3182	2.0954	1.3174		2.0794	2.0480	2.0795	1.4432
H7	4.7796	3.8606	2.7479	4.0700	3.1255	2.0794		1.7844	1.7797	1.0885
H8	5.1210	4.0585	3.2821	3.7373	2.4781	2.0480	1.7844		1.7843	1.0861
H9	4.7810	3.8614	2.7500	4.0689	3.1232	2.0795	1.7797	1.7843		1.0886
C10	4.4462	3.4430	2.4307	3.4828	2.4230	1.4432	1.0885	1.0861	1.0886

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	N3	123.301	H1	C2	N4	123.930
C2	N3	N6	101.054	C2	N4	N5	105.832
N3	C2	N4	112.770	N3	N6	N5	114.060
N3	N6	C10	123.277	N4	N5	N6	106.284
N5	N6	C10	122.663	N6	C10	H7	109.640
N6	C10	H8	107.293	N6	C10	H9	109.649
H7	C10	H8	110.282	H7	C10	H9	109.667
H8	C10	H9	110.275

All results from a given calculation for C₂H₄N₄ (2H-Tetrazole, 2-methyl-)

using model chemistry: mPW1PW91/6-311G*

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	H	0.241
2	C	0.056
3	N	-0.212
4	N	-0.246
5	N	-0.031
6	N	-0.102
7	H	0.258
8	H	0.258
9	H	0.258
10	C	-0.480

	x	y	z	Total
	-2.486	-1.483	-0.000	2.895
CHELPG
AIM
ESP

<r²>	122.723
(<r²>)^1/2	11.078

All results from a given calculation for C2H4N4 (2H-Tetrazole, 2-methyl-)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for C₂H₄N₄ (2H-Tetrazole, 2-methyl-)