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	hartrees
Energy at 0K	-296.096831
Energy at 298.15K	-296.101697
Nuclear repulsion energy	211.683275

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3112	3091	0.00
2	A_g	1400	1390	0.00
3	A_g	1011	1004	0.00
4	A_g	729	724	0.00
5	A_u	289	287	0.00
6	B_1u	3111	3090	11.04
7	B_1u	1188	1180	56.96
8	B_1u	1064	1057	0.45
9	B_2g	971	964	0.00
10	B_2g	813	807	0.00
11	B_2u	1421	1411	3.03
12	B_2u	1116	1108	6.78
13	B_2u	956	950	26.84
14	B_3g	1493	1482	0.00
15	B_3g	1280	1271	0.00
16	B_3g	629	625	0.00
17	B_3u	897	891	1.45
18	B_3u	119	118	54.19

Atom	y (Å)	z (Å)
C1	0.000	1.264
C2	0.000	-1.264
N3	1.202	0.665
N4	-1.202	0.665
N5	-1.202	-0.665
N6	1.202	-0.665
H7	0.000	2.356
H8	0.000	-2.356

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.5284	1.3425	1.3425	2.2730	2.2730	1.0918	3.6202
C2	2.5284		2.2730	2.2730	1.3425	1.3425	3.6202	1.0918
N3	1.3425	2.2730		2.4031	2.7469	1.3306	2.0742	3.2514
N4	1.3425	2.2730	2.4031		1.3306	2.7469	2.0742	3.2514
N5	2.2730	1.3425	2.7469	1.3306		2.4031	3.2514	2.0742
N6	2.2730	1.3425	1.3306	2.7469	2.4031		3.2514	2.0742
H7	1.0918	3.6202	2.0742	2.0742	3.2514	3.2514		4.7120
H8	3.6202	1.0918	3.2514	3.2514	2.0742	2.0742	4.7120

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	116.495	C1	N4	N5	116.495
C2	N5	N4	116.495	C2	N6	N3	116.495
N3	C1	N4	127.010	N3	C1	H7	116.495
N4	C1	H7	116.495	N5	C2	N6	127.010
N5	C2	H8	116.495	N6	C2	H8	116.495

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

using model chemistry: PBEPBE/cc-pVTZ

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	0.015
2	C	0.015
3	N	-0.072
4	N	-0.072
5	N	-0.072
6	N	-0.072
7	H	0.129
8	H	0.129

<r²>	104.811
(<r²>)^1/2	10.238

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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