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	hartrees
Energy at 0K	-297.596495
Energy at 298.15K	-297.603865
Nuclear repulsion energy	228.418069

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3659	3528	82.26
2	A	3161	3048	1.30
3	A	3053	2944	12.75
4	A	1591	1534	49.25
5	A	1501	1447	0.73
6	A	1427	1375	1.10
7	A	1416	1366	33.21
8	A	1367	1318	4.33
9	A	1278	1233	21.44
10	A	1109	1069	6.67
11	A	1080	1041	11.13
12	A	1055	1017	21.79
13	A	1010	974	0.57
14	A	993	957	1.77
15	A	685	661	2.51
16	A	339	327	4.03
17	A	3112	3001	7.23
18	A	1490	1437	11.04
19	A	1069	1031	1.52
20	A	730	704	4.03
21	A	697	672	20.01
22	A	568	548	73.38
23	A	266	257	0.06
24	A	69	67	0.55

Atom	x (Å)	y (Å)	z (Å)
N1	-1.144	-0.061	0.000
C2	0.000	0.600	0.000
C3	0.173	2.081	0.000
H4	0.719	2.419	0.887
H5	0.719	2.419	-0.887
H6	-0.813	2.547	0.000
N7	0.994	-0.317	0.000
N8	0.453	-1.560	0.000
N9	-0.826	-1.386	0.000
H10	1.998	-0.202	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.3214	2.5140	3.2256	3.2256	2.6283	2.1534	2.1902	1.3631	3.1449
C2	1.3214		1.4902	2.1469	2.1469	2.1093	1.3527	2.2072	2.1514	2.1527
C3	2.5140	1.4902		1.0951	1.0951	1.0909	2.5342	3.6511	3.6077	2.9220
H4	3.2256	2.1469	1.0951		1.7744	1.7750	2.8889	4.0847	4.2010	3.0477
H5	3.2256	2.1469	1.0951	1.7744		1.7750	2.8889	4.0847	4.2010	3.0477
H6	2.6283	2.1093	1.0909	1.7750	1.7750		3.3862	4.2972	3.9328	3.9313
N7	2.1534	1.3527	2.5342	2.8889	2.8889	3.3862		1.3556	2.1106	1.0103
N8	2.1902	2.2072	3.6511	4.0847	4.0847	4.2972	1.3556		1.2902	2.0570
N9	1.3631	2.1514	3.6077	4.2010	4.2010	3.9328	2.1106	1.2902		3.0618
H10	3.1449	2.1527	2.9220	3.0477	3.0477	3.9313	1.0103	2.0570	3.0618

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.694	N1	C2	N7	107.268
N1	N9	N8	111.239	C2	N1	N9	106.520
C2	C3	H4	111.372	C2	C3	H5	111.372
C2	C3	H6	108.625	C2	N7	N8	109.172
C2	N7	H10	130.744	C3	C2	N7	126.038
H4	C3	H5	108.225	H4	C3	H6	108.585
H5	C3	H6	108.585	N7	N8	N9	105.801
N8	N7	H10	120.084

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

using model chemistry: B3LYP/6-31+G**

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	ESP
1	N	-0.207	-0.471
2	C	0.195	0.648
3	C	-0.529	-0.614
4	H	0.177	0.158
5	H	0.177	0.158
6	H	0.198	0.195
7	N	-0.263	0.042
8	N	-0.032	-0.287
9	N	-0.036	-0.037
10	H	0.321	0.208

	x	y	z	Total
	4.272	4.256	0.000	6.030
CHELPG
AIM
ESP	4.129	4.059	0.000	5.790

	x	y	z
x	7.831	0.212	0.000
y	0.212	9.159	0.000
z	0.000	0.000	5.033

<r²>	129.650
(<r²>)^1/2	11.386

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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