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	hartrees
Energy at 0K	-52.014033
Energy at 298.15K	-52.019176
Nuclear repulsion energy	106.795139

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3217	3107	0.00
2	A_g	1477	1426	0.00
3	A_g	1029	994	0.00
4	A_g	736	711	0.00
5	A_u	337	325	0.00
6	B_1u	3211	3100	9.53
7	B_1u	1210	1168	56.85
8	B_1u	1069	1032	0.15
9	B_2g	990	956	0.00
10	B_2g	805	777	0.00
11	B_2u	1467	1417	2.01
12	B_2u	1142	1103	11.89
13	B_2u	1003	968	37.19
14	B_3g	1547	1494	0.00
15	B_3g	1319	1274	0.00
16	B_3g	630	608	0.00
17	B_3u	924	892	5.63
18	B_3u	268	258	55.86

Atom	y (Å)	z (Å)
C1	0.000	1.274
C2	0.000	-1.274
N3	1.210	0.670
N4	-1.210	0.670
N5	-1.210	-0.670
N6	1.210	-0.670
H7	0.000	2.368
H8	0.000	-2.368

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.5485	1.3529	1.3529	2.2901	2.2901	1.0940	3.6426
C2	2.5485		2.2901	2.2901	1.3529	1.3529	3.6426	1.0940
N3	1.3529	2.2901		2.4208	2.7668	1.3397	2.0856	3.2704
N4	1.3529	2.2901	2.4208		1.3397	2.7668	2.0856	3.2704
N5	2.2901	1.3529	2.7668	1.3397		2.4208	3.2704	2.0856
N6	2.2901	1.3529	1.3397	2.7668	2.4208		3.2704	2.0856
H7	1.0940	3.6426	2.0856	2.0856	3.2704	3.2704		4.7366
H8	3.6426	1.0940	3.2704	3.2704	2.0856	2.0856	4.7366

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	116.535	C1	N4	N5	116.535
C2	N5	N4	116.535	C2	N6	N3	116.535
N3	C1	N4	126.929	N3	C1	H7	116.535
N4	C1	H7	116.535	N5	C2	N6	126.929
N5	C2	H8	116.535	N6	C2	H8	116.535

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

using model chemistry: B3LYP/CEP-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	-0.526
2	C	-0.526
3	N	0.124
4	N	0.124
5	N	0.124
6	N	0.124
7	H	0.277
8	H	0.277

<r²>	84.218
(<r²>)^1/2	9.177

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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