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	hartrees
Energy at 0K	-295.579069
Energy at 298.15K
HF Energy	-295.579069
Nuclear repulsion energy	226.310628

Atom	x (Å)	y (Å)	z (Å)
C1	-1.099	-0.203	0.000
N2	0.000	0.586	0.000
N3	1.130	-0.239	0.000
N4	0.670	-1.485	0.000
N5	-0.755	-1.485	0.000
H6	-2.105	0.174	0.000
C7	0.143	2.036	0.000
H8	-0.852	2.486	0.000
H9	0.689	2.348	0.892
H10	0.689	2.348	-0.892

	C1	N2	N3	N4	N5	H6	C7	H8	H9	H10
C1		1.3532	2.2294	2.1836	1.3267	1.0744	2.5607	2.7003	3.2409	3.2409
N2	1.3532		1.3996	2.1765	2.2046	2.1449	1.4568	2.0816	2.0916	2.0916
N3	2.2294	1.3996		1.3282	2.2599	3.2615	2.4803	3.3694	2.7721	2.7721
N4	2.1836	2.1765	1.3282		1.4246	3.2322	3.5600	4.2518	3.9354	3.9354
N5	1.3267	2.2046	2.2599	1.4246		2.1384	3.6337	3.9716	4.1921	4.1921
H6	1.0744	2.1449	3.2615	3.2322	2.1384		2.9190	2.6296	3.6511	3.6511
C7	2.5607	1.4568	2.4803	3.5600	3.6337	2.9190		1.0915	1.0918	1.0918
H8	2.7003	2.0816	3.3694	4.2518	3.9716	2.6296	1.0915		1.7860	1.7860
H9	3.2409	2.0916	2.7721	3.9354	4.1921	3.6511	1.0918	1.7860		1.7846
H10	3.2409	2.0916	2.7721	3.9354	4.1921	3.6511	1.0918	1.7860	1.7846

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.155	C1	N2	C7	131.330
C1	N5	N4	105.006	N2	C1	N5	110.694
N2	C1	H6	123.743	N2	N3	N4	105.832
N2	C7	H8	108.692	N2	C7	H9	109.476
N2	C7	H10	109.476	N3	N2	C7	120.515
N3	N4	N5	110.313	N5	C1	H6	125.564
H8	C7	H9	109.777	H8	C7	H10	109.777
H9	C7	H10	109.625

Number	Element	Mulliken
1	C	0.342
2	N	-0.524
3	N	-0.039
4	N	-0.085
5	N	-0.355
6	H	0.288
7	C	-0.425
8	H	0.247
9	H	0.275
10	H	0.275

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

using model chemistry: HSEh1PBE/3-21G

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
You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	-2.197	5.811	0.000	6.213
CHELPG
AIM
ESP

<r²>	129.215
(<r²>)^1/2	11.367

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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