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	hartrees
Energy at 0K	-296.447496
Energy at 298.15K	-296.452730
Nuclear repulsion energy	213.488920

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3197	3098	0.00
2	A_g	1477	1431	0.00
3	A_g	1052	1019	0.00
4	A_g	756	733	0.00
5	A_u	356	345	0.00
6	B_1u	3196	3096	6.63
7	B_1u	1237	1199	63.13
8	B_1u	1103	1069	0.77
9	B_2g	1011	980	0.00
10	B_2g	838	812	0.00
11	B_2u	1481	1434	2.33
12	B_2u	1150	1114	9.28
13	B_2u	967	937	35.44
14	B_3g	1559	1510	0.00
15	B_3g	1331	1289	0.00
16	B_3g	656	636	0.00
17	B_3u	940	911	1.25
18	B_3u	259	251	53.56

Atom	y (Å)	z (Å)
C1	0.000	1.262
C2	0.000	-1.262
N3	1.188	0.658
N4	-1.188	0.658
N5	-1.188	-0.658
N6	1.188	-0.658
H7	0.000	2.343
H8	0.000	-2.343

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.5239	1.3322	1.3322	2.2580	2.2580	1.0812	3.6051
C2	2.5239		2.2580	2.2580	1.3322	1.3322	3.6051	1.0812
N3	1.3322	2.2580		2.3753	2.7159	1.3168	2.0613	3.2280
N4	1.3322	2.2580	2.3753		1.3168	2.7159	2.0613	3.2280
N5	2.2580	1.3322	2.7159	1.3168		2.3753	3.2280	2.0613
N6	2.2580	1.3322	1.3168	2.7159	2.3753		3.2280	2.0613
H7	1.0812	3.6051	2.0613	2.0613	3.2280	3.2280		4.6863
H8	3.6051	1.0812	3.2280	3.2280	2.0613	2.0613	4.6863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	116.939	C1	N4	N5	116.939
C2	N5	N4	116.939	C2	N6	N3	116.939
N3	C1	N4	126.121	N3	C1	H7	116.939
N4	C1	H7	116.939	N5	C2	N6	126.121
N5	C2	H8	116.939	N6	C2	H8	116.939

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

using model chemistry: B3LYP/cc-pVQZ

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	0.109
2	C	0.109
3	N	-0.141
4	N	-0.141
5	N	-0.141
6	N	-0.141
7	H	0.173
8	H	0.173

<r²>	103.586
(<r²>)^1/2	10.178

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

using model chemistry: B3LYP/cc-pVQZ

States and conformations

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