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	hartrees
Energy at 0K	-294.639903
Energy at 298.15K	-294.644921
Nuclear repulsion energy	208.458468

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3240	3117	0.00
2	A_g	1312	1262	0.00
3	A_g	943	907	0.00
4	A_g	746	718	0.00
5	A_u	324	312	0.00
6	B_1u	3238	3115	6.21
7	B_1u	1169	1125	56.38
8	B_1u	1040	1000	5.35
9	B_2g	1022	983	0.00
10	B_2g	816	785	0.00
11	B_2u	1432	1378	20.33
12	B_2u	1065	1025	0.71
13	B_2u	726	699	16.50
14	B_3g	1439	1384	0.00
15	B_3g	1319	1269	0.00
16	B_3g	631	607	0.00
17	B_3u	960	924	4.09
18	B_3u	251	241	62.11

Atom	y (Å)	z (Å)
C1	0.000	1.289
C2	0.000	-1.289
N3	1.212	0.689
N4	-1.212	0.689
N5	-1.212	-0.689
N6	1.212	-0.689
H7	0.000	2.370
H8	0.000	-2.370

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.5786	1.3521	1.3521	2.3201	2.3201	1.0807	3.6592
C2	2.5786		2.3201	2.3201	1.3521	1.3521	3.6592	1.0807
N3	1.3521	2.3201		2.4233	2.7879	1.3785	2.0719	3.2904
N4	1.3521	2.3201	2.4233		1.3785	2.7879	2.0719	3.2904
N5	2.3201	1.3521	2.7879	1.3785		2.4233	3.2904	2.0719
N6	2.3201	1.3521	1.3785	2.7879	2.4233		3.2904	2.0719
H7	1.0807	3.6592	2.0719	2.0719	3.2904	3.2904		4.7399
H8	3.6592	1.0807	3.2904	3.2904	2.0719	2.0719	4.7399

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	116.346	C1	N4	N5	116.346
C2	N5	N4	116.346	C2	N6	N3	116.346
N3	C1	N4	127.308	N3	C1	H7	116.346
N4	C1	H7	116.346	N5	C2	N6	127.308
N5	C2	H8	116.346	N6	C2	H8	116.346

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

using model chemistry: B3LYP/3-21G*

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	0.215
2	C	0.215
3	N	-0.246
4	N	-0.246
5	N	-0.246
6	N	-0.246
7	H	0.277
8	H	0.277

<r²>	107.653
(<r²>)^1/2	10.376

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

using model chemistry: B3LYP/3-21G*

States and conformations

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