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	hartrees
Energy at 0K	-296.220073
Energy at 298.15K	-296.225234
Nuclear repulsion energy	213.312192

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3249	3084	0.00
2	A_g	1519	1442	0.00
3	A_g	1071	1016	0.00
4	A_g	753	715	0.00
5	A_u	333	316	0.00
6	B_1u	3248	3083	9.96
7	B_1u	1251	1188	59.89
8	B_1u	1095	1039	2.77
9	B_2g	998	947	0.00
10	B_2g	827	786	0.00
11	B_2u	1498	1422	2.02
12	B_2u	1175	1115	10.22
13	B_2u	1029	977	35.16
14	B_3g	1601	1520	0.00
15	B_3g	1338	1270	0.00
16	B_3g	639	607	0.00
17	B_3u	928	881	0.91
18	B_3u	246	234	53.73

Atom	y (Å)	z (Å)
C1	0.000	1.258
C2	0.000	-1.258
N3	1.192	0.659
N4	-1.192	0.659
N5	-1.192	-0.659
N6	1.192	-0.659
H7	0.000	2.342
H8	0.000	-2.342

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.5150	1.3337	1.3337	2.2565	2.2565	1.0846	3.5996
C2	2.5150		2.2565	2.2565	1.3337	1.3337	3.5996	1.0846
N3	1.3337	2.2565		2.3833	2.7231	1.3173	2.0625	3.2287
N4	1.3337	2.2565	2.3833		1.3173	2.7231	2.0625	3.2287
N5	2.2565	1.3337	2.7231	1.3173		2.3833	3.2287	2.0625
N6	2.2565	1.3337	1.3173	2.7231	2.3833		3.2287	2.0625
H7	1.0846	3.5996	2.0625	2.0625	3.2287	3.2287		4.6841
H8	3.5996	1.0846	3.2287	3.2287	2.0625	2.0625	4.6841

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	116.682	C1	N4	N5	116.682
C2	N5	N4	116.682	C2	N6	N3	116.682
N3	C1	N4	126.635	N3	C1	H7	116.682
N4	C1	H7	116.682	N5	C2	N6	126.635
N5	C2	H8	116.682	N6	C2	H8	116.682

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

using model chemistry: B1B95/6-31G*

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	0.177
2	C	0.177
3	N	-0.197
4	N	-0.197
5	N	-0.197
6	N	-0.197
7	H	0.216
8	H	0.216

<r²>	103.303
(<r²>)^1/2	10.164

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

using model chemistry: B1B95/6-31G*

States and conformations

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