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	hartrees
Energy at 0K	-51.897170
Energy at 298.15K	-51.902244
Nuclear repulsion energy	105.121132

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3227	3145	0.00
2	A_g	1374	1339	0.00
3	A_g	961	937	0.00
4	A_g	716	698	0.00
5	A_u	340	331	0.00
6	B_1u	3225	3143	4.57
7	B_1u	1161	1131	54.41
8	B_1u	1016	991	4.16
9	B_2g	942	918	0.00
10	B_2g	781	761	0.00
11	B_2u	1433	1396	15.68
12	B_2u	1067	1040	3.35
13	B_2u	877	855	23.64
14	B_3g	1463	1425	0.00
15	B_3g	1298	1265	0.00
16	B_3g	621	605	0.00
17	B_3u	907	884	5.48
18	B_3u	256	249	69.69

Atom	y (Å)	z (Å)
C1	0.000	1.305
C2	0.000	-1.305
N3	1.224	0.687
N4	-1.224	0.687
N5	-1.224	-0.687
N6	1.224	-0.687
H7	0.000	2.388
H8	0.000	-2.388

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.6094	1.3715	1.3715	2.3378	2.3378	1.0834	3.6928
C2	2.6094		2.3378	2.3378	1.3715	1.3715	3.6928	1.0834
N3	1.3715	2.3378		2.4488	2.8078	1.3737	2.0960	3.3098
N4	1.3715	2.3378	2.4488		1.3737	2.8078	2.0960	3.3098
N5	2.3378	1.3715	2.8078	1.3737		2.4488	3.3098	2.0960
N6	2.3378	1.3715	1.3737	2.8078	2.4488		3.3098	2.0960
H7	1.0834	3.6928	2.0960	2.0960	3.3098	3.3098		4.7762
H8	3.6928	1.0834	3.3098	3.3098	2.0960	2.0960	4.7762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	116.775	C1	N4	N5	116.775
C2	N5	N4	116.775	C2	N6	N3	116.775
N3	C1	N4	126.449	N3	C1	H7	116.775
N4	C1	H7	116.775	N5	C2	N6	126.449
N5	C2	H8	116.775	N6	C2	H8	116.775

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

using model chemistry: B3LYP/CEP-121G

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	-0.307
2	C	-0.307
3	N	0.048
4	N	0.048
5	N	0.048
6	N	0.048
7	H	0.210
8	H	0.210

<r²>	87.157
(<r²>)^1/2	9.336

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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