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	hartrees
Energy at 0K	-296.435158
Energy at 298.15K	-296.440382
HF Energy	-296.435158
Nuclear repulsion energy	213.430509

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3202	3082	0.00
2	A_g	1477	1422	0.00
3	A_g	1052	1013	0.00
4	A_g	756	728	0.00
5	A_u	355	341	0.00
6	B_1u	3201	3081	7.31
7	B_1u	1238	1191	63.11
8	B_1u	1103	1062	0.82
9	B_2g	1008	970	0.00
10	B_2g	837	805	0.00
11	B_2u	1480	1425	2.00
12	B_2u	1151	1108	9.73
13	B_2u	970	934	35.72
14	B_3g	1560	1502	0.00
15	B_3g	1331	1281	0.00
16	B_3g	656	631	0.00
17	B_3u	938	903	1.38
18	B_3u	258	249	54.62

Atom	y (Å)	z (Å)
C1	0.000	1.264
C2	0.000	-1.264
N3	1.191	0.650
N4	-1.191	0.650
N5	-1.191	-0.650
N6	1.191	-0.650
H7	0.000	2.343
H8	0.000	-2.343

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.5288	1.3403	1.3403	2.2543	2.2543	1.0787	3.6075
C2	2.5288		2.2543	2.2543	1.3403	1.3403	3.6075	1.0787
N3	1.3403	2.2543		2.3819	2.7131	1.2991	2.0704	3.2210
N4	1.3403	2.2543	2.3819		1.2991	2.7131	2.0704	3.2210
N5	2.2543	1.3403	2.7131	1.2991		2.3819	3.2210	2.0704
N6	2.2543	1.3403	1.2991	2.7131	2.3819		3.2210	2.0704
H7	1.0787	3.6075	2.0704	2.0704	3.2210	3.2210		4.6863
H8	3.6075	1.0787	3.2210	3.2210	2.0704	2.0704	4.6863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	117.306	C1	N4	N5	117.306
C2	N5	N4	117.306	C2	N6	N3	117.306
N3	C1	N4	125.389	N3	C1	H7	117.306
N4	C1	H7	117.306	N5	C2	N6	125.389
N5	C2	H8	117.306	N6	C2	H8	117.306

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

using model chemistry: B3LYP/Def2TZVPP

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	0.036
2	C	0.036
3	N	-0.095
4	N	-0.095
5	N	-0.095
6	N	-0.095
7	H	0.154
8	H	0.154

<r²>	103.657
(<r²>)^1/2	10.181

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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