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	hartrees
Energy at 0K	-297.374223
Energy at 298.15K	-297.381732
Nuclear repulsion energy	226.664494

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3750	3550	94.99
2	A	3212	3041	0.55
3	A	3087	2923	8.85
4	A	1613	1527	61.31
5	A	1536	1454	4.87
6	A	1476	1398	5.74
7	A	1407	1332	27.86
8	A	1382	1309	6.89
9	A	1218	1153	12.77
10	A	1108	1049	2.23
11	A	1071	1014	11.90
12	A	1038	982	5.26
13	A	989	937	8.00
14	A	942	891	12.08
15	A	701	664	2.38
16	A	343	325	3.99
17	A	3161	2993	6.74
18	A	1538	1455	16.32
19	A	1112	1052	6.70
20	A	736	697	143.29
21	A	726	687	4.07
22	A	702	664	1.97
23	A	276	261	0.06
24	A	94	89	0.29

Atom	x (Å)	y (Å)	z (Å)
N1	-1.153	-0.059	0.000
C2	0.000	0.611	0.000
C3	0.152	2.081	0.000
H4	0.690	2.430	0.886
H5	0.690	2.430	-0.886
H6	-0.840	2.533	0.000
N7	1.007	-0.300	0.000
N8	0.476	-1.570	0.000
N9	-0.823	-1.410	0.000
H10	2.003	-0.172	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.3337	2.5070	3.2217	3.2217	2.6107	2.1735	2.2219	1.3902	3.1579
C2	1.3337		1.4784	2.1378	2.1378	2.0972	1.3577	2.2325	2.1816	2.1503
C3	2.5070	1.4784		1.0938	1.0938	1.0892	2.5302	3.6661	3.6245	2.9163
H4	3.2217	2.1378	1.0938		1.7717	1.7710	2.8873	4.1027	4.2210	3.0459
H5	3.2217	2.1378	1.0938	1.7717		1.7710	2.8873	4.1027	4.2210	3.0459
H6	2.6107	2.0972	1.0892	1.7710	1.7710		3.3812	4.3086	3.9423	3.9237
N7	2.1735	1.3577	2.5302	2.8873	2.8873	3.3812		1.3771	2.1400	1.0039
N8	2.2219	2.2325	3.6661	4.1027	4.1027	4.3086	1.3771		1.3084	2.0704
N9	1.3902	2.1816	3.6245	4.2210	4.2210	3.9423	2.1400	1.3084		3.0846
H10	3.1579	2.1503	2.9163	3.0459	3.0459	3.9237	1.0039	2.0704	3.0846

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.046	N1	C2	N7	107.713
N1	N9	N8	110.801	C2	N1	N9	106.413
C2	C3	H4	111.556	C2	C3	H5	111.556
C2	C3	H6	108.583	C2	N7	N8	109.437
C2	N7	H10	130.567	C3	C2	N7	126.241
H4	C3	H5	108.166	H4	C3	H6	108.444
H5	C3	H6	108.444	N7	N8	N9	105.636
N8	N7	H10	119.996

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	-0.332
2	C	0.515
3	C	-0.522
4	H	0.205
5	H	0.205
6	H	0.233
7	N	-0.623
8	N	0.020
9	N	-0.092
10	H	0.390

	x	y	z	Total
	4.459	4.535	0.000	6.360
CHELPG
AIM
ESP

	x	y	z
x	6.620	0.280	0.000
y	0.280	7.926	0.000
z	0.000	0.000	3.476

<r²>	130.648
(<r²>)^1/2	11.430

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-)