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	hartrees
Energy at 0K	-296.114189
Energy at 298.15K	-296.119442
HF Energy	-296.114189
Nuclear repulsion energy	214.221587

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3215	3090	0.00
2	A_g	1520	1461	0.00
3	A_g	1076	1034	0.00
4	A_g	760	731	0.00
5	A_u	350	337	0.00
6	B_1u	3214	3089	7.07
7	B_1u	1256	1207	64.36
8	B_1u	1109	1066	1.98
9	B_2g	1016	977	0.00
10	B_2g	847	814	0.00
11	B_2u	1492	1434	2.21
12	B_2u	1170	1124	9.94
13	B_2u	1019	979	38.53
14	B_3g	1595	1533	0.00
15	B_3g	1333	1281	0.00
16	B_3g	655	630	0.00
17	B_3u	944	907	1.59
18	B_3u	254	244	53.90

Atom	y (Å)	z (Å)
C1	0.000	1.255
C2	0.000	-1.255
N3	1.185	0.655
N4	-1.185	0.655
N5	-1.185	-0.655
N6	1.185	-0.655
H7	0.000	2.338
H8	0.000	-2.338

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.5100	1.3288	1.3288	2.2477	2.2477	1.0830	3.5930
C2	2.5100		2.2477	2.2477	1.3288	1.3288	3.5930	1.0830
N3	1.3288	2.2477		2.3708	2.7084	1.3094	2.0588	3.2189
N4	1.3288	2.2477	2.3708		1.3094	2.7084	2.0588	3.2189
N5	2.2477	1.3288	2.7084	1.3094		2.3708	3.2189	2.0588
N6	2.2477	1.3288	1.3094	2.7084	2.3708		3.2189	2.0588
H7	1.0830	3.5930	2.0588	2.0588	3.2189	3.2189		4.6760
H8	3.5930	1.0830	3.2189	3.2189	2.0588	2.0588	4.6760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	116.859	C1	N4	N5	116.859
C2	N5	N4	116.859	C2	N6	N3	116.859
N3	C1	N4	126.282	N3	C1	H7	116.859
N4	C1	H7	116.859	N5	C2	N6	126.282
N5	C2	H8	116.859	N6	C2	H8	116.859

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

using model chemistry: HSEh1PBE/cc-pVTZ

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	0.014
2	C	0.014
3	N	-0.081
4	N	-0.081
5	N	-0.081
6	N	-0.081
7	H	0.147
8	H	0.147

<r²>	102.779
(<r²>)^1/2	10.138

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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