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	hartrees
Energy at 0K	-296.271213
Energy at 298.15K	-296.276116
Nuclear repulsion energy	210.439470

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3114	3097	0.00
2	A_g	1372	1364	0.00
3	A_g	990	985	0.00
4	A_g	729	725	0.00
5	A_u	300	299	0.00
6	B_1u	3112	3095	14.37
7	B_1u	1171	1165	57.55
8	B_1u	1060	1054	0.60
9	B_2g	976	970	0.00
10	B_2g	807	803	0.00
11	B_2u	1418	1411	3.32
12	B_2u	1104	1098	6.42
13	B_2u	921	916	24.82
14	B_3g	1468	1460	0.00
15	B_3g	1284	1277	0.00
16	B_3g	630	626	0.00
17	B_3u	901	896	0.28
18	B_3u	152	151	48.49

Atom	y (Å)	z (Å)
C1	0.000	1.272
C2	0.000	-1.272
N3	1.208	0.671
N4	-1.208	0.671
N5	-1.208	-0.671
N6	1.208	-0.671
H7	0.000	2.364
H8	0.000	-2.364

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.5438	1.3493	1.3493	2.2878	2.2878	1.0926	3.6364
C2	2.5438		2.2878	2.2878	1.3493	1.3493	3.6364	1.0926
N3	1.3493	2.2878		2.4161	2.7637	1.3419	2.0803	3.2670
N4	1.3493	2.2878	2.4161		1.3419	2.7637	2.0803	3.2670
N5	2.2878	1.3493	2.7637	1.3419		2.4161	3.2670	2.0803
N6	2.2878	1.3493	1.3419	2.7637	2.4161		3.2670	2.0803
H7	1.0926	3.6364	2.0803	2.0803	3.2670	3.2670		4.7290
H8	3.6364	1.0926	3.2670	3.2670	2.0803	2.0803	4.7290

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	116.449	C1	N4	N5	116.449
C2	N5	N4	116.449	C2	N6	N3	116.449
N3	C1	N4	127.103	N3	C1	H7	116.449
N4	C1	H7	116.449	N5	C2	N6	127.103
N5	C2	H8	116.449	N6	C2	H8	116.449

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

using model chemistry: BLYP/6-31G(2df,p)

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	0.161
2	C	0.161
3	N	-0.149
4	N	-0.149
5	N	-0.149
6	N	-0.149
7	H	0.137
8	H	0.137

<r²>	105.484
(<r²>)^1/2	10.271

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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