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	hartrees
Energy at 0K	-294.321935
Energy at 298.15K	-294.326415
Nuclear repulsion energy	206.181293

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3149	3002	0.00
2	A_g	1237	1179	0.00
3	A_g	895	853	0.00
4	A_g	715	682	0.00
5	A_u	253	241	0.00
6	B_1u	3147	3001	8.61
7	B_1u	1118	1066	44.18
8	B_1u	997	951	8.61
9	B_2g	982	936	0.00
10	B_2g	787	751	0.00
11	B_2u	1380	1316	22.73
12	B_2u	1025	977	0.10
13	B_2u	699	667	10.71
14	B_3g	1373	1309	0.00
15	B_3g	1262	1203	0.00
16	B_3g	603	575	0.00
17	B_3u	918	875	6.08
18	B_3u	43	41	61.65

Atom	y (Å)	z (Å)
C1	0.000	1.293
C2	0.000	-1.293
N3	1.229	0.700
N4	-1.229	0.700
N5	-1.229	-0.700
N6	1.229	-0.700
H7	0.000	2.384
H8	0.000	-2.384

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.5852	1.3647	1.3647	2.3413	2.3413	1.0912	3.6764
C2	2.5852		2.3413	2.3413	1.3647	1.3647	3.6764	1.0912
N3	1.3647	2.3413		2.4585	2.8292	1.4000	2.0848	3.3198
N4	1.3647	2.3413	2.4585		1.4000	2.8292	2.0848	3.3198
N5	2.3413	1.3647	2.8292	1.4000		2.4585	3.3198	2.0848
N6	2.3413	1.3647	1.4000	2.8292	2.4585		3.3198	2.0848
H7	1.0912	3.6764	2.0848	2.0848	3.3198	3.3198		4.7676
H8	3.6764	1.0912	3.3198	3.3198	2.0848	2.0848	4.7676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	115.737	C1	N4	N5	115.737
C2	N5	N4	115.737	C2	N6	N3	115.737
N3	C1	N4	128.526	N3	C1	H7	115.737
N4	C1	H7	115.737	N5	C2	N6	128.526
N5	C2	H8	115.737	N6	C2	H8	115.737

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

using model chemistry: PBEPBE/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	0.174
2	C	0.174
3	N	-0.229
4	N	-0.229
5	N	-0.229
6	N	-0.229
7	H	0.284
8	H	0.284

<r²>	109.479
(<r²>)^1/2	10.463

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

using model chemistry: PBEPBE/3-21G*

States and conformations

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