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	hartrees
Energy at 0K	-52.025941
Energy at 298.15K	-52.031091
Nuclear repulsion energy	107.191558

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3197	3099	0.00
2	A_g	1460	1416	0.00
3	A_g	1025	993	0.00
4	A_g	739	717	0.00
5	A_u	341	331	0.00
6	B_1u	3196	3098	14.70
7	B_1u	1210	1173	59.19
8	B_1u	1074	1041	0.50
9	B_2g	972	942	0.00
10	B_2g	804	780	0.00
11	B_2u	1467	1422	2.10
12	B_2u	1133	1098	12.14
13	B_2u	962	932	35.53
14	B_3g	1539	1492	0.00
15	B_3g	1318	1278	0.00
16	B_3g	637	617	0.00
17	B_3u	911	883	2.92
18	B_3u	264	256	54.65

Atom	y (Å)	z (Å)
C1	0.000	1.273
C2	0.000	-1.273
N3	1.204	0.668
N4	-1.204	0.668
N5	-1.204	-0.668
N6	1.204	-0.668
H7	0.000	2.361
H8	0.000	-2.361

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.5454	1.3476	1.3476	2.2837	2.2837	1.0885	3.6339
C2	2.5454		2.2837	2.2837	1.3476	1.3476	3.6339	1.0885
N3	1.3476	2.2837		2.4083	2.7538	1.3355	2.0779	3.2596
N4	1.3476	2.2837	2.4083		1.3355	2.7538	2.0779	3.2596
N5	2.2837	1.3476	2.7538	1.3355		2.4083	3.2596	2.0779
N6	2.2837	1.3476	1.3355	2.7538	2.4083		3.2596	2.0779
H7	1.0885	3.6339	2.0779	2.0779	3.2596	3.2596		4.7224
H8	3.6339	1.0885	3.2596	3.2596	2.0779	2.0779	4.7224

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	116.673	C1	N4	N5	116.673
C2	N5	N4	116.673	C2	N6	N3	116.673
N3	C1	N4	126.655	N3	C1	H7	116.673
N4	C1	H7	116.673	N5	C2	N6	126.655
N5	C2	H8	116.673	N6	C2	H8	116.673

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

using model chemistry: B3LYP/CEP-121G*

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	-0.250
2	C	-0.250
3	N	0.018
4	N	0.018
5	N	0.018
6	N	0.018
7	H	0.213
8	H	0.213

<r²>	83.827
(<r²>)^1/2	9.156

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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