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	hartrees
Energy at 0K	-294.592926
Energy at 298.15K	-294.598536
Nuclear repulsion energy	216.354137

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3447	3097	0.00
2	A_g	1733	1557	0.00
3	A_g	1178	1058	0.00
4	A_g	825	742	0.00
5	A_u	451	405	0.00
6	B_1u	3445	3095	9.27
7	B_1u	1380	1240	79.95
8	B_1u	1191	1070	6.42
9	B_2g	1103	991	0.00
10	B_2g	898	807	0.00
11	B_2u	1647	1480	0.99
12	B_2u	1274	1145	23.59
13	B_2u	886	796	99.92
14	B_3g	1792	1610	0.00
15	B_3g	1449	1302	0.00
16	B_3g	707	635	0.00
17	B_3u	1035	930	1.17
18	B_3u	409	368	57.79

Atom	y (Å)	z (Å)
C1	0.000	1.253
C2	0.000	-1.253
N3	1.170	0.645
N4	-1.170	0.645
N5	-1.170	-0.645
N6	1.170	-0.645
H7	0.000	2.324
H8	0.000	-2.324

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.5061	1.3183	1.3183	2.2300	2.2300	1.0712	3.5773
C2	2.5061		2.2300	2.2300	1.3183	1.3183	3.5773	1.0712
N3	1.3183	2.2300		2.3398	2.6722	1.2908	2.0463	3.1917
N4	1.3183	2.2300	2.3398		1.2908	2.6722	2.0463	3.1917
N5	2.2300	1.3183	2.6722	1.2908		2.3398	3.1917	2.0463
N6	2.2300	1.3183	1.2908	2.6722	2.3398		3.1917	2.0463
H7	1.0712	3.5773	2.0463	2.0463	3.1917	3.1917		4.6485
H8	3.5773	1.0712	3.1917	3.1917	2.0463	2.0463	4.6485

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	117.449	C1	N4	N5	117.449
C2	N5	N4	117.449	C2	N6	N3	117.449
N3	C1	N4	125.101	N3	C1	H7	117.449
N4	C1	H7	117.449	N5	C2	N6	125.101
N5	C2	H8	117.449	N6	C2	H8	117.449

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

using model chemistry: HF/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	0.210
2	C	0.210
3	N	-0.232
4	N	-0.232
5	N	-0.232
6	N	-0.232
7	H	0.255
8	H	0.255

<r²>	101.471
(<r²>)^1/2	10.073

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

using model chemistry: HF/6-31G*

States and conformations

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