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	hartrees
Energy at 0K	-296.303137
Energy at 298.15K	-296.308346
Nuclear repulsion energy	213.814696

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3202	3079	0.00
2	A_g	1496	1439	0.00
3	A_g	1064	1023	0.00
4	A_g	756	727	0.00
5	A_u	344	330	0.00
6	B_1u	3201	3078	7.51
7	B_1u	1244	1196	63.04
8	B_1u	1102	1060	1.61
9	B_2g	1010	971	0.00
10	B_2g	841	809	0.00
11	B_2u	1482	1425	2.31
12	B_2u	1160	1115	9.59
13	B_2u	1001	963	36.85
14	B_3g	1577	1516	0.00
15	B_3g	1327	1276	0.00
16	B_3g	651	626	0.00
17	B_3u	938	902	1.53
18	B_3u	241	231	54.22

Atom	y (Å)	z (Å)
C1	0.000	1.257
C2	0.000	-1.257
N3	1.188	0.657
N4	-1.188	0.657
N5	-1.188	-0.657
N6	1.188	-0.657
H7	0.000	2.340
H8	0.000	-2.340

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.5142	1.3308	1.3308	2.2523	2.2523	1.0832	3.5973
C2	2.5142		2.2523	2.2523	1.3308	1.3308	3.5973	1.0832
N3	1.3308	2.2523		2.3752	2.7141	1.3133	2.0603	3.2236
N4	1.3308	2.2523	2.3752		1.3133	2.7141	2.0603	3.2236
N5	2.2523	1.3308	2.7141	1.3133		2.3752	3.2236	2.0603
N6	2.2523	1.3308	1.3133	2.7141	2.3752		3.2236	2.0603
H7	1.0832	3.5973	2.0603	2.0603	3.2236	3.2236		4.6805
H8	3.5973	1.0832	3.2236	3.2236	2.0603	2.0603	4.6805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	116.822	C1	N4	N5	116.822
C2	N5	N4	116.822	C2	N6	N3	116.822
N3	C1	N4	126.357	N3	C1	H7	116.822
N4	C1	H7	116.822	N5	C2	N6	126.357
N5	C2	H8	116.822	N6	C2	H8	116.822

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

using model chemistry: B3PW91/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	0.040
2	C	0.040
3	N	-0.089
4	N	-0.089
5	N	-0.089
6	N	-0.089
7	H	0.138
8	H	0.138

<r²>	103.041
(<r²>)^1/2	10.151

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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