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	hartrees
Energy at 0K	-296.257829
Energy at 298.15K	-296.262694
HF Energy	-296.257829
Nuclear repulsion energy	209.704026

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3134	3109	0.00
2	A_g	1365	1354	0.00
3	A_g	985	977	0.00
4	A_g	729	723	0.00
5	A_u	293	290	0.00
6	B_1u	3133	3108	17.46
7	B_1u	1170	1160	54.09
8	B_1u	1056	1047	0.25
9	B_2g	957	949	0.00
10	B_2g	790	784	0.00
11	B_2u	1428	1416	3.43
12	B_2u	1102	1093	7.02
13	B_2u	911	903	24.45
14	B_3g	1476	1464	0.00
15	B_3g	1287	1276	0.00
16	B_3g	626	621	0.00
17	B_3u	886	879	0.49
18	B_3u	160	159	51.16

Atom	y (Å)	z (Å)
C1	0.000	1.282
C2	0.000	-1.282
N3	1.212	0.660
N4	-1.212	0.660
N5	-1.212	-0.660
N6	1.212	-0.660
H7	0.000	2.372
H8	0.000	-2.372

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.5631	1.3622	1.3622	2.2891	2.2891	1.0906	3.6537
C2	2.5631		2.2891	2.2891	1.3622	1.3622	3.6537	1.0906
N3	1.3622	2.2891		2.4245	2.7608	1.3205	2.0977	3.2657
N4	1.3622	2.2891	2.4245		1.3205	2.7608	2.0977	3.2657
N5	2.2891	1.3622	2.7608	1.3205		2.4245	3.2657	2.0977
N6	2.2891	1.3622	1.3205	2.7608	2.4245		3.2657	2.0977
H7	1.0906	3.6537	2.0977	2.0977	3.2657	3.2657		4.7443
H8	3.6537	1.0906	3.2657	3.2657	2.0977	2.0977	4.7443

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	117.136	C1	N4	N5	117.136
C2	N5	N4	117.136	C2	N6	N3	117.136
N3	C1	N4	125.727	N3	C1	H7	117.136
N4	C1	H7	117.136	N5	C2	N6	125.727
N5	C2	H8	117.136	N6	C2	H8	117.136

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

using model chemistry: BLYP/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	0.195
2	C	0.195
3	N	-0.184
4	N	-0.184
5	N	-0.184
6	N	-0.184
7	H	0.172
8	H	0.172

<r²>	106.223
(<r²>)^1/2	10.306

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

using model chemistry: BLYP/6-31G*

States and conformations

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