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	hartrees
Energy at 0K	-296.001104
Energy at 298.15K	-296.005907
Nuclear repulsion energy	210.680681

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3138	3095	0.00
2	A_g	1409	1389	0.00
3	A_g	1011	997	0.00
4	A_g	732	722	0.00
5	A_u	273	269	0.00
6	B_1u	3137	3094	11.38
7	B_1u	1187	1170	53.06
8	B_1u	1061	1046	0.83
9	B_2g	958	945	0.00
10	B_2g	799	788	0.00
11	B_2u	1427	1407	3.16
12	B_2u	1121	1105	7.38
13	B_2u	976	963	25.93
14	B_3g	1500	1480	0.00
15	B_3g	1283	1265	0.00
16	B_3g	624	616	0.00
17	B_3u	887	875	0.97
18	B_3u	111	109	53.82

Atom	y (Å)	z (Å)
C1	0.000	1.269
C2	0.000	-1.269
N3	1.208	0.669
N4	-1.208	0.669
N5	-1.208	-0.669
N6	1.208	-0.669
H7	0.000	2.364
H8	0.000	-2.364

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.5378	1.3489	1.3489	2.2834	2.2834	1.0950	3.6327
C2	2.5378		2.2834	2.2834	1.3489	1.3489	3.6327	1.0950
N3	1.3489	2.2834		2.4161	2.7616	1.3375	2.0815	3.2643
N4	1.3489	2.2834	2.4161		1.3375	2.7616	2.0815	3.2643
N5	2.2834	1.3489	2.7616	1.3375		2.4161	3.2643	2.0815
N6	2.2834	1.3489	1.3375	2.7616	2.4161		3.2643	2.0815
H7	1.0950	3.6327	2.0815	2.0815	3.2643	3.2643		4.7277
H8	3.6327	1.0950	3.2643	3.2643	2.0815	2.0815	4.7277

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	116.418	C1	N4	N5	116.418
C2	N5	N4	116.418	C2	N6	N3	116.418
N3	C1	N4	127.165	N3	C1	H7	116.418
N4	C1	H7	116.418	N5	C2	N6	127.165
N5	C2	H8	116.418	N6	C2	H8	116.418

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

using model chemistry: PBEPBE/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	0.221
2	C	0.221
3	N	-0.192
4	N	-0.192
5	N	-0.192
6	N	-0.192
7	H	0.163
8	H	0.163

<r²>	105.400
(<r²>)^1/2	10.266

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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