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	hartrees
Energy at 0K	-296.013521
Energy at 298.15K	-296.018352
Nuclear repulsion energy	210.767209

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3146	3110	0.00
2	A_g	1413	1397	0.00
3	A_g	1011	999	0.00
4	A_g	731	722	0.00
5	A_u	276	273	0.00
6	B_1u	3145	3109	6.41
7	B_1u	1187	1174	50.26
8	B_1u	1060	1048	0.03
9	B_2g	954	943	0.00
10	B_2g	791	782	0.00
11	B_2u	1422	1406	2.07
12	B_2u	1119	1106	6.24
13	B_2u	983	972	25.67
14	B_3g	1497	1480	0.00
15	B_3g	1280	1266	0.00
16	B_3g	625	618	0.00
17	B_3u	889	879	1.76
18	B_3u	124	122	60.43

Atom	y (Å)	z (Å)
C1	0.000	1.271
C2	0.000	-1.271
N3	1.207	0.668
N4	-1.207	0.668
N5	-1.207	-0.668
N6	1.207	-0.668
H7	0.000	2.365
H8	0.000	-2.365

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.5417	1.3491	1.3491	2.2834	2.2834	1.0944	3.6362
C2	2.5417		2.2834	2.2834	1.3491	1.3491	3.6362	1.0944
N3	1.3491	2.2834		2.4134	2.7582	1.3353	2.0828	3.2642
N4	1.3491	2.2834	2.4134		1.3353	2.7582	2.0828	3.2642
N5	2.2834	1.3491	2.7582	1.3353		2.4134	3.2642	2.0828
N6	2.2834	1.3491	1.3353	2.7582	2.4134		3.2642	2.0828
H7	1.0944	3.6362	2.0828	2.0828	3.2642	3.2642		4.7306
H8	3.6362	1.0944	3.2642	3.2642	2.0828	2.0828	4.7306

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	116.560	C1	N4	N5	116.560
C2	N5	N4	116.560	C2	N6	N3	116.560
N3	C1	N4	126.881	N3	C1	H7	116.560
N4	C1	H7	116.560	N5	C2	N6	126.881
N5	C2	H8	116.560	N6	C2	H8	116.560

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

using model chemistry: PBEPBE/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
1	C	-0.065
2	C	-0.065
3	N	-0.058
4	N	-0.058
5	N	-0.058
6	N	-0.058
7	H	0.182
8	H	0.182

<r²>	106.014
(<r²>)^1/2	10.296

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

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

States and conformations

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