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	hartrees
Energy at 0K	-292.889386
Energy at 298.15K	-292.894926
Nuclear repulsion energy	213.158668

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3459	3122	0.00
2	A_g	1537	1388	0.00
3	A_g	1084	978	0.00
4	A_g	824	744	0.00
5	A_u	448	405	0.00
6	B_1u	3456	3119	2.36
7	B_1u	1306	1178	91.11
8	B_1u	1149	1038	0.17
9	B_2g	1137	1026	0.00
10	B_2g	901	813	0.00
11	B_2u	1564	1412	18.49
12	B_2u	1180	1065	4.90
13	B_2u	698	630	53.91
14	B_3g	1645	1485	0.00
15	B_3g	1440	1300	0.00
16	B_3g	689	622	0.00
17	B_3u	1073	969	3.74
18	B_3u	431	389	70.45

Atom	y (Å)	z (Å)
C1	0.000	1.282
C2	0.000	-1.282
N3	1.177	0.666
N4	-1.177	0.666
N5	-1.177	-0.666
N6	1.177	-0.666
H7	0.000	2.346
H8	0.000	-2.346

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.5645	1.3290	1.3290	2.2761	2.2761	1.0640	3.6284
C2	2.5645		2.2761	2.2761	1.3290	1.3290	3.6284	1.0640
N3	1.3290	2.2761		2.3547	2.7051	1.3315	2.0518	3.2339
N4	1.3290	2.2761	2.3547		1.3315	2.7051	2.0518	3.2339
N5	2.2761	1.3290	2.7051	1.3315		2.3547	3.2339	2.0518
N6	2.2761	1.3290	1.3315	2.7051	2.3547		3.2339	2.0518
H7	1.0640	3.6284	2.0518	2.0518	3.2339	3.2339		4.6924
H8	3.6284	1.0640	3.2339	3.2339	2.0518	2.0518	4.6924

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	117.637	C1	N4	N5	117.637
C2	N5	N4	117.637	C2	N6	N3	117.637
N3	C1	N4	124.727	N3	C1	H7	117.637
N4	C1	H7	117.637	N5	C2	N6	124.727
N5	C2	H8	117.637	N6	C2	H8	117.637

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

using model chemistry: HF/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	0.294
2	C	0.294
3	N	-0.309
4	N	-0.309
5	N	-0.309
6	N	-0.309
7	H	0.324
8	H	0.324

<r²>	104.445
(<r²>)^1/2	10.220

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

using model chemistry: HF/3-21G*

States and conformations

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