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	hartrees
Energy at 0K	-296.260408
Energy at 298.15K	-296.265280
Nuclear repulsion energy	209.700602

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3126	3102	0.00
2	A_g	1364	1353	0.00
3	A_g	984	977	0.00
4	A_g	729	723	0.00
5	A_u	291	289	0.00
6	B_1u	3125	3101	15.27
7	B_1u	1168	1159	53.90
8	B_1u	1055	1047	0.28
9	B_2g	957	950	0.00
10	B_2g	790	784	0.00
11	B_2u	1422	1411	3.42
12	B_2u	1099	1091	7.30
13	B_2u	910	903	24.16
14	B_3g	1473	1462	0.00
15	B_3g	1282	1272	0.00
16	B_3g	626	621	0.00
17	B_3u	888	881	0.49
18	B_3u	158	157	51.24

Atom	y (Å)	z (Å)
C1	0.000	1.276
C2	0.000	-1.276
N3	1.213	0.674
N4	-1.213	0.674
N5	-1.213	-0.674
N6	1.213	-0.674
H7	0.000	2.369
H8	0.000	-2.369

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.5514	1.3538	1.3538	2.2960	2.2960	1.0936	3.6450
C2	2.5514		2.2960	2.2960	1.3538	1.3538	3.6450	1.0936
N3	1.3538	2.2960		2.4253	2.7746	1.3478	2.0845	3.2759
N4	1.3538	2.2960	2.4253		1.3478	2.7746	2.0845	3.2759
N5	2.2960	1.3538	2.7746	1.3478		2.4253	3.2759	2.0845
N6	2.2960	1.3538	1.3478	2.7746	2.4253		3.2759	2.0845
H7	1.0936	3.6450	2.0845	2.0845	3.2759	3.2759		4.7386
H8	3.6450	1.0936	3.2759	3.2759	2.0845	2.0845	4.7386

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	116.395	C1	N4	N5	116.395
C2	N5	N4	116.395	C2	N6	N3	116.395
N3	C1	N4	127.210	N3	C1	H7	116.395
N4	C1	H7	116.395	N5	C2	N6	127.210
N5	C2	H8	116.395	N6	C2	H8	116.395

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

using model chemistry: BLYP/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	0.254
2	C	0.254
3	N	-0.193
4	N	-0.193
5	N	-0.193
6	N	-0.193
7	H	0.132
8	H	0.132

<r²>	106.224
(<r²>)^1/2	10.307

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

using model chemistry: BLYP/6-31G**

States and conformations

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