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	hartrees
Energy at 0K	-296.041067
Energy at 298.15K	-296.046242
HF Energy	-295.739340
Nuclear repulsion energy	211.896818

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3265	3099	0.00
2	A_g	1467	1393	0.00
3	A_g	1036	983	0.00
4	A_g	755	717	0.00
5	A_u	341	324	0.00
6	B_1u	3263	3098	8.18
7	B_1u	1233	1171	62.31
8	B_1u	1099	1043	1.15
9	B_2g	993	942	0.00
10	B_2g	815	774	0.00
11	B_2u	1488	1412	4.25
12	B_2u	1158	1099	5.27
13	B_2u	1007	956	37.05
14	B_3g	1569	1489	0.00
15	B_3g	1341	1273	0.00
16	B_3g	647	614	0.00
17	B_3u	928	881	0.93
18	B_3u	260	247	54.78

Atom	y (Å)	z (Å)
C1	0.000	1.266
C2	0.000	-1.266
N3	1.199	0.665
N4	-1.199	0.665
N5	-1.199	-0.665
N6	1.199	-0.665
H7	0.000	2.350
H8	0.000	-2.350

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.5323	1.3409	1.3409	2.2733	2.2733	1.0840	3.6162
C2	2.5323		2.2733	2.2733	1.3409	1.3409	3.6162	1.0840
N3	1.3409	2.2733		2.3977	2.7422	1.3308	2.0677	3.2451
N4	1.3409	2.2733	2.3977		1.3308	2.7422	2.0677	3.2451
N5	2.2733	1.3409	2.7422	1.3308		2.3977	3.2451	2.0677
N6	2.2733	1.3409	1.3308	2.7422	2.3977		3.2451	2.0677
H7	1.0840	3.6162	2.0677	2.0677	3.2451	3.2451		4.7002
H8	3.6162	1.0840	3.2451	3.2451	2.0677	2.0677	4.7002

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	116.616	C1	N4	N5	116.616
C2	N5	N4	116.616	C2	N6	N3	116.616
N3	C1	N4	126.768	N3	C1	H7	116.616
N4	C1	H7	116.616	N5	C2	N6	126.768
N5	C2	H8	116.616	N6	C2	H8	116.616

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

using model chemistry: B2PLYP/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	0.204
2	C	0.204
3	N	-0.213
4	N	-0.213
5	N	-0.213
6	N	-0.213
7	H	0.223
8	H	0.223

<r²>	104.644
(<r²>)^1/2	10.230

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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