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	hartrees
Energy at 0K	-296.336937
Energy at 298.15K	-296.342148
Nuclear repulsion energy	212.882194

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3205	3093	0.00
2	A_g	1482	1430	0.00
3	A_g	1052	1015	0.00
4	A_g	756	729	0.00
5	A_u	350	338	0.00
6	B_1u	3203	3091	9.22
7	B_1u	1234	1191	63.97
8	B_1u	1100	1061	2.63
9	B_2g	1012	976	0.00
10	B_2g	838	809	0.00
11	B_2u	1477	1426	2.63
12	B_2u	1156	1115	8.67
13	B_2u	988	953	34.11
14	B_3g	1561	1506	0.00
15	B_3g	1330	1283	0.00
16	B_3g	651	629	0.00
17	B_3u	938	906	0.32
18	B_3u	253	244	49.75

Atom	y (Å)	z (Å)
C1	0.000	1.262
C2	0.000	-1.262
N3	1.193	0.661
N4	-1.193	0.661
N5	-1.193	-0.661
N6	1.193	-0.661
H7	0.000	2.347
H8	0.000	-2.347

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.5242	1.3357	1.3357	2.2626	2.2626	1.0850	3.6092
C2	2.5242		2.2626	2.2626	1.3357	1.3357	3.6092	1.0850
N3	1.3357	2.2626		2.3853	2.7268	1.3213	2.0655	3.2356
N4	1.3357	2.2626	2.3853		1.3213	2.7268	2.0655	3.2356
N5	2.2626	1.3357	2.7268	1.3213		2.3853	3.2356	2.0655
N6	2.2626	1.3357	1.3213	2.7268	2.3853		3.2356	2.0655
H7	1.0850	3.6092	2.0655	2.0655	3.2356	3.2356		4.6941
H8	3.6092	1.0850	3.2356	3.2356	2.0655	2.0655	4.6941

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	116.762	C1	N4	N5	116.762
C2	N5	N4	116.762	C2	N6	N3	116.762
N3	C1	N4	126.477	N3	C1	H7	116.762
N4	C1	H7	116.762	N5	C2	N6	126.477
N5	C2	H8	116.762	N6	C2	H8	116.762

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

using model chemistry: B3LYP/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	0.143
2	C	0.143
3	N	-0.151
4	N	-0.151
5	N	-0.151
6	N	-0.151
7	H	0.159
8	H	0.159

<r²>	103.533
(<r²>)^1/2	10.175

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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