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	hartrees
Energy at 0K	-296.235445
Energy at 298.15K	-296.240524
Nuclear repulsion energy	207.903491

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3275	3149	0.00
2	A_g	1396	1342	0.00
3	A_g	978	940	0.00
4	A_g	725	697	0.00
5	A_u	346	333	0.00
6	B_1u	3275	3148	2.32
7	B_1u	1181	1135	50.39
8	B_1u	1035	995	5.42
9	B_2g	953	916	0.00
10	B_2g	815	783	0.00
11	B_2u	1433	1377	15.51
12	B_2u	1078	1036	3.41
13	B_2u	905	870	24.77
14	B_3g	1471	1414	0.00
15	B_3g	1309	1258	0.00
16	B_3g	631	606	0.00
17	B_3u	909	874	5.89
18	B_3u	254	244	68.30

Atom	y (Å)	z (Å)
C1	0.000	1.301
C2	0.000	-1.301
N3	1.217	0.681
N4	-1.217	0.681
N5	-1.217	-0.681
N6	1.217	-0.681
H7	0.000	2.384
H8	0.000	-2.384

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.6014	1.3658	1.3658	2.3254	2.3254	1.0830	3.6844
C2	2.6014		2.3254	2.3254	1.3658	1.3658	3.6844	1.0830
N3	1.3658	2.3254		2.4340	2.7890	1.3616	2.0930	3.2973
N4	1.3658	2.3254	2.4340		1.3616	2.7890	2.0930	3.2973
N5	2.3254	1.3658	2.7890	1.3616		2.4340	3.2973	2.0930
N6	2.3254	1.3658	1.3616	2.7890	2.4340		3.2973	2.0930
H7	1.0830	3.6844	2.0930	2.0930	3.2973	3.2973		4.7674
H8	3.6844	1.0830	3.2973	3.2973	2.0930	2.0930	4.7674

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	116.991	C1	N4	N5	116.991
C2	N5	N4	116.991	C2	N6	N3	116.991
N3	C1	N4	126.018	N3	C1	H7	116.991
N4	C1	H7	116.991	N5	C2	N6	126.018
N5	C2	H8	116.991	N6	C2	H8	116.991

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

using model chemistry: B3LYP/SDD

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	-0.246
2	C	-0.246
3	N	-0.017
4	N	-0.017
5	N	-0.017
6	N	-0.017
7	H	0.280
8	H	0.280

<r²>	108.726
(<r²>)^1/2	10.427

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

using model chemistry: B3LYP/SDD

States and conformations

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