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	hartrees
Energy at 0K	-296.323845
Energy at 298.15K	-296.329027
Nuclear repulsion energy	212.309818

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3222	3095	0.00
2	A_g	1482	1424	0.00
3	A_g	1051	1009	0.00
4	A_g	757	727	0.00
5	A_u	340	327	0.00
6	B_1u	3220	3094	9.43
7	B_1u	1236	1187	60.63
8	B_1u	1096	1053	1.80
9	B_2g	994	955	0.00
10	B_2g	822	790	0.00
11	B_2u	1482	1424	2.48
12	B_2u	1156	1111	10.30
13	B_2u	990	951	33.44
14	B_3g	1568	1507	0.00
15	B_3g	1331	1279	0.00
16	B_3g	648	623	0.00
17	B_3u	927	891	0.59
18	B_3u	255	245	53.34

Atom	y (Å)	z (Å)
C1	0.000	1.265
C2	0.000	-1.265
N3	1.196	0.663
N4	-1.196	0.663
N5	-1.196	-0.663
N6	1.196	-0.663
H7	0.000	2.351
H8	0.000	-2.351

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.5304	1.3393	1.3393	2.2688	2.2688	1.0855	3.6159
C2	2.5304		2.2688	2.2688	1.3393	1.3393	3.6159	1.0855
N3	1.3393	2.2688		2.3923	2.7349	1.3254	2.0689	3.2421
N4	1.3393	2.2688	2.3923		1.3254	2.7349	2.0689	3.2421
N5	2.2688	1.3393	2.7349	1.3254		2.3923	3.2421	2.0689
N6	2.2688	1.3393	1.3254	2.7349	2.3923		3.2421	2.0689
H7	1.0855	3.6159	2.0689	2.0689	3.2421	3.2421		4.7015
H8	3.6159	1.0855	3.2421	3.2421	2.0689	2.0689	4.7015

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	116.736	C1	N4	N5	116.736
C2	N5	N4	116.736	C2	N6	N3	116.736
N3	C1	N4	126.528	N3	C1	H7	116.736
N4	C1	H7	116.736	N5	C2	N6	126.528
N5	C2	H8	116.736	N6	C2	H8	116.736

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

using model chemistry: B3LYP/6-31G**

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	0.256
2	C	0.256
3	N	-0.205
4	N	-0.205
5	N	-0.205
6	N	-0.205
7	H	0.155
8	H	0.155

<r²>	104.169
(<r²>)^1/2	10.206

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

using model chemistry: B3LYP/6-31G**

States and conformations

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