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	hartrees
Energy at 0K	-296.204302
Energy at 298.15K	-296.209460
Nuclear repulsion energy	212.821787

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3242	3101	0.00
2	A_g	1507	1442	0.00
3	A_g	1064	1018	0.00
4	A_g	758	726	0.00
5	A_u	333	319	0.00
6	B_1u	3240	3100	10.07
7	B_1u	1246	1193	59.80
8	B_1u	1097	1050	1.98
9	B_2g	996	953	0.00
10	B_2g	827	791	0.00
11	B_2u	1492	1428	2.43
12	B_2u	1168	1117	10.13
13	B_2u	1025	981	35.56
14	B_3g	1588	1519	0.00
15	B_3g	1335	1277	0.00
16	B_3g	646	618	0.00
17	B_3u	927	887	1.11
18	B_3u	242	231	55.61

Atom	y (Å)	z (Å)
C1	0.000	1.261
C2	0.000	-1.261
N3	1.194	0.660
N4	-1.194	0.660
N5	-1.194	-0.660
N6	1.194	-0.660
H7	0.000	2.348
H8	0.000	-2.348

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.5228	1.3367	1.3367	2.2623	2.2623	1.0862	3.6090
C2	2.5228		2.2623	2.2623	1.3367	1.3367	3.6090	1.0862
N3	1.3367	2.2623		2.3878	2.7286	1.3204	2.0670	3.2361
N4	1.3367	2.2623	2.3878		1.3204	2.7286	2.0670	3.2361
N5	2.2623	1.3367	2.7286	1.3204		2.3878	3.2361	2.0670
N6	2.2623	1.3367	1.3204	2.7286	2.3878		3.2361	2.0670
H7	1.0862	3.6090	2.0670	2.0670	3.2361	3.2361		4.6951
H8	3.6090	1.0862	3.2361	3.2361	2.0670	2.0670	4.6951

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	116.727	C1	N4	N5	116.727
C2	N5	N4	116.727	C2	N6	N3	116.727
N3	C1	N4	126.545	N3	C1	H7	116.727
N4	C1	H7	116.727	N5	C2	N6	126.545
N5	C2	H8	116.727	N6	C2	H8	116.727

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

using model chemistry: B3PW91/6-31G*

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	0.175
2	C	0.175
3	N	-0.200
4	N	-0.200
5	N	-0.200
6	N	-0.200
7	H	0.225
8	H	0.225

<r²>	103.714
(<r²>)^1/2	10.184

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

using model chemistry: B3PW91/6-31G*

States and conformations

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