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	hartrees
Energy at 0K	-297.309199
Energy at 298.15K	-297.316676
Nuclear repulsion energy	230.574252

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3209	3175	1.43
2	A	3117	3085	1.46
3	A	3081	3049	8.74
4	A	3006	2975	19.21
5	A	1477	1461	7.01
6	A	1446	1431	12.68
7	A	1433	1418	12.63
8	A	1405	1391	1.89
9	A	1373	1359	7.43
10	A	1275	1261	11.34
11	A	1247	1234	10.41
12	A	1198	1186	7.68
13	A	1126	1114	10.00
14	A	1116	1104	0.14
15	A	1013	1002	21.27
16	A	999	989	10.71
17	A	975	965	15.87
18	A	840	831	13.47
19	A	703	696	5.14
20	A	703	696	9.26
21	A	673	666	5.22
22	A	362	359	4.75
23	A	228	226	5.04
24	A	87	87	0.00

Atom	x (Å)	y (Å)	z (Å)
H1	2.313	-1.212	0.000
C2	1.413	-0.604	0.000
N3	0.183	-1.127	-0.000
N4	1.419	0.753	-0.000
N5	0.153	1.121	0.000
N6	-0.559	-0.018	-0.000
H7	-2.377	-0.550	-0.896
H8	-2.344	1.012	-0.002
H9	-2.377	-0.546	0.898
C10	-2.011	-0.031	0.000

	H1	C2	N3	N4	N5	N6	H7	H8	H9	C10
H1		1.0866	2.1324	2.1593	3.1798	3.1108	4.8213	5.1616	4.8221	4.4829
C2	1.0866		1.3371	1.3571	2.1361	2.0573	3.8953	4.0902	3.8958	3.4718
N3	2.1324	1.3371		2.2506	2.2483	1.3344	2.7729	3.3109	2.7747	2.4523
N4	2.1593	1.3571	2.2506		1.3186	2.1232	4.1129	3.7727	4.1120	3.5192
N5	3.1798	2.1361	2.2483	1.3186		1.3430	3.1619	2.4999	3.1602	2.4520
N6	3.1108	2.0573	1.3344	2.1232	1.3430		2.0957	2.0612	2.0959	1.4524
H7	4.8213	3.8953	2.7729	4.1129	3.1619	2.0957		1.7995	1.7939	1.0978
H8	5.1616	4.0902	3.3109	3.7727	2.4999	2.0612	1.7995		1.7995	1.0952
H9	4.8221	3.8958	2.7747	4.1120	3.1602	2.0959	1.7939	1.7995		1.0979
C10	4.4829	3.4718	2.4523	3.5192	2.4520	1.4524	1.0978	1.0952	1.0979

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	N3	122.903	H1	C2	N4	123.794
C2	N3	N6	100.721	C2	N4	N5	105.931
N3	C2	N4	113.303	N3	N6	N5	114.226
N3	N6	C10	123.219	N4	N5	N6	105.820
N5	N6	C10	122.556	N6	C10	H7	109.747
N6	C10	H8	107.174	N6	C10	H9	109.756
H7	C10	H8	110.280	H7	C10	H9	109.577
H8	C10	H9	110.275

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

using model chemistry: PBEPBE/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	0.227
2	C	0.034
3	N	-0.184
4	N	-0.220
5	N	-0.030
6	N	-0.096
7	H	0.251
8	H	0.249
9	H	0.251
10	C	-0.482

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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