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	hartrees
Energy at 0K	-51.886108
Energy at 298.15K	-51.891163
Nuclear repulsion energy	104.771104

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3269	3166	0.00
2	A_g	1378	1335	0.00
3	A_g	959	929	0.00
4	A_g	717	695	0.00
5	A_u	337	326	0.00
6	B_1u	3262	3159	1.94
7	B_1u	1149	1112	47.49
8	B_1u	1014	982	7.73
9	B_2g	985	954	0.00
10	B_2g	791	766	0.00
11	B_2u	1429	1384	17.96
12	B_2u	1066	1032	2.29
13	B_2u	887	859	29.72
14	B_3g	1452	1406	0.00
15	B_3g	1297	1256	0.00
16	B_3g	617	597	0.00
17	B_3u	930	901	8.70
18	B_3u	262	254	71.21

Atom	y (Å)	z (Å)
C1	0.000	1.305
C2	0.000	-1.305
N3	1.231	0.688
N4	-1.231	0.688
N5	-1.231	-0.688
N6	1.231	-0.688
H7	0.000	2.394
H8	0.000	-2.394

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.6104	1.3775	1.3775	2.3426	2.3426	1.0890	3.6994
C2	2.6104		2.3426	2.3426	1.3775	1.3775	3.6994	1.0890
N3	1.3775	2.3426		2.4627	2.8207	1.3753	2.1044	3.3187
N4	1.3775	2.3426	2.4627		1.3753	2.8207	2.1044	3.3187
N5	2.3426	1.3775	2.8207	1.3753		2.4627	3.3187	2.1044
N6	2.3426	1.3775	1.3753	2.8207	2.4627		3.3187	2.1044
H7	1.0890	3.6994	2.1044	2.1044	3.3187	3.3187		4.7884
H8	3.6994	1.0890	3.3187	3.3187	2.1044	2.1044	4.7884

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	116.634	C1	N4	N5	116.634
C2	N5	N4	116.634	C2	N6	N3	116.634
N3	C1	N4	126.732	N3	C1	H7	116.634
N4	C1	H7	116.634	N5	C2	N6	126.732
N5	C2	H8	116.634	N6	C2	H8	116.634

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

using model chemistry: B3LYP/CEP-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	-0.486
2	C	-0.486
3	N	0.101
4	N	0.101
5	N	0.101
6	N	0.101
7	H	0.284
8	H	0.284

<r²>	87.590
(<r²>)^1/2	9.359

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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