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	hartrees
Energy at 0K	-296.202949
Energy at 298.15K	-296.208221
HF Energy	-296.202949
Nuclear repulsion energy	213.388687

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3258	3085	0.00
2	A_g	1557	1475	0.00
3	A_g	1089	1031	0.00
4	A_g	765	724	0.00
5	A_u	356	337	0.00
6	B_1u	3256	3084	4.92
7	B_1u	1273	1206	65.87
8	B_1u	1107	1048	4.33
9	B_2g	1009	956	0.00
10	B_2g	834	790	0.00
11	B_2u	1509	1429	2.22
12	B_2u	1182	1119	14.12
13	B_2u	980	928	40.66
14	B_3g	1634	1547	0.00
15	B_3g	1342	1271	0.00
16	B_3g	653	618	0.00
17	B_3u	942	892	1.45
18	B_3u	298	282	52.46

Atom	y (Å)	z (Å)
C1	0.000	1.260
C2	0.000	-1.260
N3	1.190	0.657
N4	-1.190	0.657
N5	-1.190	-0.657
N6	1.190	-0.657
H7	0.000	2.345
H8	0.000	-2.345

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.5209	1.3344	1.3344	2.2568	2.2568	1.0846	3.6056
C2	2.5209		2.2568	2.2568	1.3344	1.3344	3.6056	1.0846
N3	1.3344	2.2568		2.3804	2.7189	1.3140	2.0655	3.2294
N4	1.3344	2.2568	2.3804		1.3140	2.7189	2.0655	3.2294
N5	2.2568	1.3344	2.7189	1.3140		2.3804	3.2294	2.0655
N6	2.2568	1.3344	1.3140	2.7189	2.3804		3.2294	2.0655
H7	1.0846	3.6056	2.0655	2.0655	3.2294	3.2294		4.6902
H8	3.6056	1.0846	3.2294	3.2294	2.0655	2.0655	4.6902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	116.887	C1	N4	N5	116.887
C2	N5	N4	116.887	C2	N6	N3	116.887
N3	C1	N4	126.227	N3	C1	H7	116.887
N4	C1	H7	116.887	N5	C2	N6	126.227
N5	C2	H8	116.887	N6	C2	H8	116.887

All results from a given calculation for C₂H₂N₄ (sym-tetrazine)

using model chemistry: M06-2X/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	C	0.177
2	C	0.177
3	N	-0.202
4	N	-0.202
5	N	-0.202
6	N	-0.202
7	H	0.227
8	H	0.227

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C2H2N4 (sym-tetrazine)

using model chemistry: M06-2X/6-31G*

States and conformations

All results from a given calculation for C₂H₂N₄ (sym-tetrazine)