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	hartrees
Energy at 0K	-292.425369
Energy at 298.15K	-292.429915
Nuclear repulsion energy	203.638439

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3447	3044	0.00
2	A_g	1400	1236	0.00
3	A_g	1001	884	0.00
4	A_g	704	621	0.00
5	A_u	262	231	0.00
6	B_1u	3444	3041	29.37
7	B_1u	1177	1039	61.05
8	B_1u	1053	930	0.02
9	B_2g	977	863	0.00
10	B_2g	783	691	0.00
11	B_2u	1474	1302	44.49
12	B_2u	1118	987	1.27
13	B_2u	785	693	11.10
14	B_3g	1532	1353	0.00
15	B_3g	1311	1158	0.00
16	B_3g	619	547	0.00
17	B_3u	898	793	0.92
18	B_3u	211	186	30.18

Atom	y (Å)	z (Å)
C1	0.000	1.288
C2	0.000	-1.288
N3	1.260	0.702
N4	-1.260	0.702
N5	-1.260	-0.702
N6	1.260	-0.702
H7	0.000	2.392
H8	0.000	-2.392

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.5754	1.3896	1.3896	2.3555	2.3555	1.1040	3.6794
C2	2.5754		2.3555	2.3555	1.3896	1.3896	3.6794	1.1040
N3	1.3896	2.3555		2.5205	2.8855	1.4046	2.1077	3.3408
N4	1.3896	2.3555	2.5205		1.4046	2.8855	2.1077	3.3408
N5	2.3555	1.3896	2.8855	1.4046		2.5205	3.3408	2.1077
N6	2.3555	1.3896	1.4046	2.8855	2.5205		3.3408	2.1077
H7	1.1040	3.6794	2.1077	2.1077	3.3408	3.3408		4.7834
H8	3.6794	1.1040	3.3408	3.3408	2.1077	2.1077	4.7834

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	114.915	C1	N4	N5	114.915
C2	N5	N4	114.915	C2	N6	N3	114.915
N3	C1	N4	130.169	N3	C1	H7	114.915
N4	C1	H7	114.915	N5	C2	N6	130.169
N5	C2	H8	114.915	N6	C2	H8	114.915

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

using model chemistry: B1B95/STO-3G

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	0.064
2	C	0.064
3	N	-0.097
4	N	-0.097
5	N	-0.097
6	N	-0.097
7	H	0.130
8	H	0.130

<r²>	110.224
(<r²>)^1/2	10.499

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

using model chemistry: B1B95/STO-3G

States and conformations

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