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	hartrees
Energy at 0K	-296.335881
Energy at 298.15K	-296.341068
Nuclear repulsion energy	212.354966

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3229	3113	0.00
2	A_g	1485	1432	0.00
3	A_g	1049	1012	0.00
4	A_g	755	728	0.00
5	A_u	340	328	0.00
6	B_1u	3228	3112	4.65
7	B_1u	1235	1191	57.41
8	B_1u	1095	1056	0.44
9	B_2g	991	955	0.00
10	B_2g	814	785	0.00
11	B_2u	1478	1425	1.57
12	B_2u	1153	1112	9.33
13	B_2u	995	959	34.85
14	B_3g	1564	1508	0.00
15	B_3g	1328	1281	0.00
16	B_3g	649	626	0.00
17	B_3u	928	895	1.44
18	B_3u	257	248	58.50

Atom	y (Å)	z (Å)
C1	0.000	1.267
C2	0.000	-1.267
N3	1.195	0.662
N4	-1.195	0.662
N5	-1.195	-0.662
N6	1.195	-0.662
H7	0.000	2.352
H8	0.000	-2.352

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.5347	1.3398	1.3398	2.2693	2.2693	1.0850	3.6196
C2	2.5347		2.2693	2.2693	1.3398	1.3398	3.6196	1.0850
N3	1.3398	2.2693		2.3902	2.7322	1.3235	2.0703	3.2423
N4	1.3398	2.2693	2.3902		1.3235	2.7322	2.0703	3.2423
N5	2.2693	1.3398	2.7322	1.3235		2.3902	3.2423	2.0703
N6	2.2693	1.3398	1.3235	2.7322	2.3902		3.2423	2.0703
H7	1.0850	3.6196	2.0703	2.0703	3.2423	3.2423		4.7046
H8	3.6196	1.0850	3.2423	3.2423	2.0703	2.0703	4.7046

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	116.871	C1	N4	N5	116.871
C2	N5	N4	116.871	C2	N6	N3	116.871
N3	C1	N4	126.257	N3	C1	H7	116.871
N4	C1	H7	116.871	N5	C2	N6	126.257
N5	C2	H8	116.871	N6	C2	H8	116.871

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

using model chemistry: B3LYP/6-31+G**

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	0.009
2	C	0.009
3	N	-0.089
4	N	-0.089
5	N	-0.089
6	N	-0.089
7	H	0.169
8	H	0.169

<r²>	104.785
(<r²>)^1/2	10.236

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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