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	hartrees
Energy at 0K	-296.227892
Energy at 298.15K	-296.233077
Nuclear repulsion energy	212.801877

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3216	3103	0.00
2	A_g	1507	1454	0.00
3	A_g	1064	1027	0.00
4	A_g	756	730	0.00
5	A_u	332	320	0.00
6	B_1u	3214	3102	6.53
7	B_1u	1243	1200	58.05
8	B_1u	1100	1062	3.73
9	B_2g	995	960	0.00
10	B_2g	833	804	0.00
11	B_2u	1476	1424	2.04
12	B_2u	1164	1123	10.14
13	B_2u	1030	994	36.09
14	B_3g	1589	1534	0.00
15	B_3g	1314	1268	0.00
16	B_3g	645	622	0.00
17	B_3u	925	893	1.30
18	B_3u	242	234	52.92

Atom	y (Å)	z (Å)
C1	0.000	1.260
C2	0.000	-1.260
N3	1.195	0.659
N4	-1.195	0.659
N5	-1.195	-0.659
N6	1.195	-0.659
H7	0.000	2.353
H8	0.000	-2.353

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.5191	1.3372	1.3372	2.2606	2.2606	1.0931	3.6122
C2	2.5191		2.2606	2.2606	1.3372	1.3372	3.6122	1.0931
N3	1.3372	2.2606		2.3898	2.7295	1.3188	2.0724	3.2404
N4	1.3372	2.2606	2.3898		1.3188	2.7295	2.0724	3.2404
N5	2.2606	1.3372	2.7295	1.3188		2.3898	3.2404	2.0724
N6	2.2606	1.3372	1.3188	2.7295	2.3898		3.2404	2.0724
H7	1.0931	3.6122	2.0724	2.0724	3.2404	3.2404		4.7053
H8	3.6122	1.0931	3.2404	3.2404	2.0724	2.0724	4.7053

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	116.670	C1	N4	N5	116.670
C2	N5	N4	116.670	C2	N6	N3	116.670
N3	C1	N4	126.660	N3	C1	H7	116.670
N4	C1	H7	116.670	N5	C2	N6	126.660
N5	C2	H8	116.670	N6	C2	H8	116.670

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

using model chemistry: B3PW91/cc-pVDZ

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	0.169
2	C	0.169
3	N	-0.121
4	N	-0.121
5	N	-0.121
6	N	-0.121
7	H	0.073
8	H	0.073

<r²>	103.675
(<r²>)^1/2	10.182

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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