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	hartrees
Energy at 0K	-296.020413
Energy at 298.15K	-296.025242
Nuclear repulsion energy	210.705080

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3121	3103	0.00
2	A_g	1410	1402	0.00
3	A_g	1012	1006	0.00
4	A_g	730	726	0.00
5	A_u	273	271	0.00
6	B_1u	3120	3102	10.33
7	B_1u	1185	1178	52.48
8	B_1u	1064	1058	1.96
9	B_2g	957	952	0.00
10	B_2g	806	801	0.00
11	B_2u	1414	1406	2.82
12	B_2u	1121	1114	7.10
13	B_2u	982	977	26.39
14	B_3g	1504	1495	0.00
15	B_3g	1267	1259	0.00
16	B_3g	622	619	0.00
17	B_3u	885	879	1.06
18	B_3u	116	115	50.87

Atom	y (Å)	z (Å)
C1	0.000	1.266
C2	0.000	-1.266
N3	1.209	0.668
N4	-1.209	0.668
N5	-1.209	-0.668
N6	1.209	-0.668
H7	0.000	2.368
H8	0.000	-2.368

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.5321	1.3491	1.3491	2.2807	2.2807	1.1020	3.6341
C2	2.5321		2.2807	2.2807	1.3491	1.3491	3.6341	1.1020
N3	1.3491	2.2807		2.4183	2.7626	1.3356	2.0864	3.2678
N4	1.3491	2.2807	2.4183		1.3356	2.7626	2.0864	3.2678
N5	2.2807	1.3491	2.7626	1.3356		2.4183	3.2678	2.0864
N6	2.2807	1.3491	1.3356	2.7626	2.4183		3.2678	2.0864
H7	1.1020	3.6341	2.0864	2.0864	3.2678	3.2678		4.7361
H8	3.6341	1.1020	3.2678	3.2678	2.0864	2.0864	4.7361

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	116.326	C1	N4	N5	116.326
C2	N5	N4	116.326	C2	N6	N3	116.326
N3	C1	N4	127.348	N3	C1	H7	116.326
N4	C1	H7	116.326	N5	C2	N6	127.348
N5	C2	H8	116.326	N6	C2	H8	116.326

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

using model chemistry: PBEPBE/cc-pVDZ

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	0.150
2	C	0.150
3	N	-0.102
4	N	-0.102
5	N	-0.102
6	N	-0.102
7	H	0.054
8	H	0.054

<r²>	105.351
(<r²>)^1/2	10.264

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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