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	hartrees
Energy at 0K	-297.490085
Energy at 298.15K	-297.497542
Nuclear repulsion energy	229.117998

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3647	3519	80.78
2	A	3179	3067	0.46
3	A	3058	2951	11.62
4	A	1609	1553	44.71
5	A	1487	1435	1.64
6	A	1414	1365	27.02
7	A	1404	1355	4.82
8	A	1370	1322	2.78
9	A	1288	1243	18.32
10	A	1137	1097	5.82
11	A	1095	1057	1.01
12	A	1077	1039	31.32
13	A	1028	992	1.19
14	A	982	948	0.33
15	A	696	672	2.97
16	A	337	325	4.05
17	A	3133	3023	5.42
18	A	1454	1403	10.20
19	A	1052	1015	2.53
20	A	745	719	5.58
21	A	709	684	15.97
22	A	590	569	62.11
23	A	272	263	0.02
24	A	87	84	0.27

Atom	x (Å)	y (Å)	z (Å)
N1	-1.144	-0.060	0.000
C2	0.000	0.598	0.000
C3	0.177	2.071	0.000
H4	0.727	2.411	0.891
H5	0.727	2.411	-0.891
H6	-0.814	2.542	0.000
N7	0.990	-0.321	0.000
N8	0.450	-1.553	0.000
N9	-0.825	-1.377	0.000
H10	1.997	-0.203	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.3199	2.5079	3.2255	3.2255	2.6234	2.1503	2.1841	1.3550	3.1441
C2	1.3199		1.4844	2.1475	2.1475	2.1080	1.3505	2.1970	2.1399	2.1510
C3	2.5079	1.4844		1.1010	1.1010	1.0968	2.5266	3.6345	3.5909	2.9127
H4	3.2255	2.1475	1.1010		1.7823	1.7847	2.8856	4.0723	4.1895	3.0396
H5	3.2255	2.1475	1.1010	1.7823		1.7847	2.8856	4.0723	4.1895	3.0396
H6	2.6234	2.1080	1.0968	1.7847	1.7847		3.3839	4.2857	3.9193	3.9286
N7	2.1503	1.3505	2.5266	2.8856	2.8856	3.3839		1.3452	2.0998	1.0132
N8	2.1841	2.1970	3.6345	4.0723	4.0723	4.2857	1.3452		1.2870	2.0525
N9	1.3550	2.1399	3.5909	4.1895	4.1895	3.9193	2.0998	1.2870		3.0557
H10	3.1441	2.1510	2.9127	3.0396	3.0396	3.9286	1.0132	2.0525	3.0557

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.739	N1	C2	N7	107.263
N1	N9	N8	111.496	C2	N1	N9	106.248
C2	C3	H4	111.464	C2	C3	H5	111.464
C2	C3	H6	108.577	C2	N7	N8	109.179
C2	N7	H10	130.481	C3	C2	N7	125.997
H4	C3	H5	108.078	H4	C3	H6	108.589
H5	C3	H6	108.589	N7	N8	N9	105.814
N8	N7	H10	120.341

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

using model chemistry: B3PW91/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	-0.214
2	C	0.135
3	C	-0.025
4	H	0.075
5	H	0.075
6	H	0.086
7	N	-0.089
8	N	-0.072
9	N	-0.097
10	H	0.126

	x	y	z	Total
	4.108	3.911	0.000	5.672
CHELPG
AIM
ESP

<r²>	128.159
(<r²>)^1/2	11.321

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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