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	hartrees
Energy at 0K	-296.263804
Energy at 298.15K	-296.269043
Nuclear repulsion energy	213.832601

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3233	3087	0.00
2	A_g	1529	1460	0.00
3	A_g	1078	1029	0.00
4	A_g	761	727	0.00
5	A_u	349	333	0.00
6	B_1u	3231	3085	7.79
7	B_1u	1257	1200	63.09
8	B_1u	1108	1058	3.80
9	B_2g	1019	972	0.00
10	B_2g	848	810	0.00
11	B_2u	1496	1428	2.21
12	B_2u	1175	1122	9.17
13	B_2u	1034	987	38.33
14	B_3g	1601	1529	0.00
15	B_3g	1336	1276	0.00
16	B_3g	651	622	0.00
17	B_3u	945	902	0.58
18	B_3u	253	242	50.92

Atom	y (Å)	z (Å)
C1	0.000	1.256
C2	0.000	-1.256
N3	1.188	0.656
N4	-1.188	0.656
N5	-1.188	-0.656
N6	1.188	-0.656
H7	0.000	2.340
H8	0.000	-2.340

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.5117	1.3308	1.3308	2.2513	2.2513	1.0841	3.5958
C2	2.5117		2.2513	2.2513	1.3308	1.3308	3.5958	1.0841
N3	1.3308	2.2513		2.3763	2.7148	1.3127	2.0607	3.2233
N4	1.3308	2.2513	2.3763		1.3127	2.7148	2.0607	3.2233
N5	2.2513	1.3308	2.7148	1.3127		2.3763	3.2233	2.0607
N6	2.2513	1.3308	1.3127	2.7148	2.3763		3.2233	2.0607
H7	1.0841	3.5958	2.0607	2.0607	3.2233	3.2233		4.6799
H8	3.5958	1.0841	3.2233	3.2233	2.0607	2.0607	4.6799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	116.775	C1	N4	N5	116.775
C2	N5	N4	116.775	C2	N6	N3	116.775
N3	C1	N4	126.450	N3	C1	H7	116.775
N4	C1	H7	116.775	N5	C2	N6	126.450
N5	C2	H8	116.775	N6	C2	H8	116.775

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	0.139
2	C	0.139
3	N	-0.164
4	N	-0.164
5	N	-0.164
6	N	-0.164
7	H	0.188
8	H	0.188

<r²>	102.688
(<r²>)^1/2	10.134

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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