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	hartrees
Energy at 0K	-296.266929
Energy at 298.15K	-296.272106
Nuclear repulsion energy	213.386822

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3217	3097	0.00
2	A_g	1499	1443	0.00
3	A_g	1059	1020	0.00
4	A_g	760	732	0.00
5	A_u	335	323	0.00
6	B_1u	3216	3096	11.87
7	B_1u	1243	1197	59.22
8	B_1u	1101	1060	1.49
9	B_2g	993	956	0.00
10	B_2g	832	801	0.00
11	B_2u	1487	1432	2.22
12	B_2u	1163	1119	12.86
13	B_2u	1003	966	36.01
14	B_3g	1582	1523	0.00
15	B_3g	1331	1281	0.00
16	B_3g	646	622	0.00
17	B_3u	925	891	1.85
18	B_3u	244	235	58.75

Atom	y (Å)	z (Å)
C1	0.000	1.258
C2	0.000	-1.258
N3	1.190	0.658
N4	-1.190	0.658
N5	-1.190	-0.658
N6	1.190	-0.658
H7	0.000	2.343
H8	0.000	-2.343

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.5169	1.3330	1.3330	2.2564	2.2564	1.0850	3.6019
C2	2.5169		2.2564	2.2564	1.3330	1.3330	3.6019	1.0850
N3	1.3330	2.2564		2.3807	2.7206	1.3169	2.0631	3.2293
N4	1.3330	2.2564	2.3807		1.3169	2.7206	2.0631	3.2293
N5	2.2564	1.3330	2.7206	1.3169		2.3807	3.2293	2.0631
N6	2.2564	1.3330	1.3169	2.7206	2.3807		3.2293	2.0631
H7	1.0850	3.6019	2.0631	2.0631	3.2293	3.2293		4.6869
H8	3.6019	1.0850	3.2293	3.2293	2.0631	2.0631	4.6869

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	116.752	C1	N4	N5	116.752
C2	N5	N4	116.752	C2	N6	N3	116.752
N3	C1	N4	126.496	N3	C1	H7	116.752
N4	C1	H7	116.752	N5	C2	N6	126.496
N5	C2	H8	116.752	N6	C2	H8	116.752

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

using model chemistry: B3PW91/6-311G*

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	0.033
2	C	0.033
3	N	-0.147
4	N	-0.147
5	N	-0.147
6	N	-0.147
7	H	0.261
8	H	0.261

<r²>	103.487
(<r²>)^1/2	10.173

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

using model chemistry: B3PW91/6-311G*

States and conformations

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