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	hartrees
Energy at 0K	-296.322130
Energy at 298.15K	-296.327340
Nuclear repulsion energy	214.323654

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3214	3081	0.00
2	A_g	1508	1446	0.00
3	A_g	1071	1026	0.00
4	A_g	749	718	0.00
5	A_u	344	330	0.00
6	B_1u	3213	3080	6.70
7	B_1u	1248	1196	62.20
8	B_1u	1097	1051	1.65
9	B_2g	1010	968	0.00
10	B_2g	840	805	0.00
11	B_2u	1486	1425	1.65
12	B_2u	1165	1117	8.08
13	B_2u	1005	963	35.49
14	B_3g	1588	1522	0.00
15	B_3g	1329	1274	0.00
16	B_3g	641	615	0.00
17	B_3u	938	899	1.26
18	B_3u	244	234	52.70

Atom	y (Å)	z (Å)
C1	0.000	1.254
C2	0.000	-1.254
N3	1.185	0.655
N4	-1.185	0.655
N5	-1.185	-0.655
N6	1.185	-0.655
H7	0.000	2.335
H8	0.000	-2.335

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.5089	1.3277	1.3277	2.2470	2.2470	1.0807	3.5896
C2	2.5089		2.2470	2.2470	1.3277	1.3277	3.5896	1.0807
N3	1.3277	2.2470		2.3693	2.7073	1.3098	2.0559	3.2162
N4	1.3277	2.2470	2.3693		1.3098	2.7073	2.0559	3.2162
N5	2.2470	1.3277	2.7073	1.3098		2.3693	3.2162	2.0559
N6	2.2470	1.3277	1.3098	2.7073	2.3693		3.2162	2.0559
H7	1.0807	3.5896	2.0559	2.0559	3.2162	3.2162		4.6703
H8	3.5896	1.0807	3.2162	3.2162	2.0559	2.0559	4.6703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	116.844	C1	N4	N5	116.844
C2	N5	N4	116.844	C2	N6	N3	116.844
N3	C1	N4	126.313	N3	C1	H7	116.844
N4	C1	H7	116.844	N5	C2	N6	126.313
N5	C2	H8	116.844	N6	C2	H8	116.844

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

using model chemistry: B1B95/aug-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	-0.194
2	C	-0.194
3	N	-0.223
4	N	-0.223
5	N	-0.223
6	N	-0.223
7	H	0.640
8	H	0.640

<r²>	102.808
(<r²>)^1/2	10.139

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

using model chemistry: B1B95/aug-cc-pVTZ

States and conformations

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