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	hartrees
Energy at 0K	-296.245769
Energy at 298.15K	-296.250959
Nuclear repulsion energy	213.326315

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3223	3098	0.00
2	A_g	1520	1461	0.00
3	A_g	1072	1030	0.00
4	A_g	751	722	0.00
5	A_u	332	319	0.00
6	B_1u	3222	3097	7.04
7	B_1u	1249	1200	57.97
8	B_1u	1098	1056	4.77
9	B_2g	997	958	0.00
10	B_2g	834	801	0.00
11	B_2u	1483	1425	1.67
12	B_2u	1171	1125	10.02
13	B_2u	1035	995	35.57
14	B_3g	1605	1542	0.00
15	B_3g	1316	1265	0.00
16	B_3g	638	613	0.00
17	B_3u	926	890	1.10
18	B_3u	246	237	51.02

Atom	y (Å)	z (Å)
C1	0.000	1.255
C2	0.000	-1.255
N3	1.193	0.658
N4	-1.193	0.658
N5	-1.193	-0.658
N6	1.193	-0.658
H7	0.000	2.346
H8	0.000	-2.346

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.5106	1.3339	1.3339	2.2543	2.2543	1.0911	3.6017
C2	2.5106		2.2543	2.2543	1.3339	1.3339	3.6017	1.0911
N3	1.3339	2.2543		2.3851	2.7238	1.3154	2.0673	3.2322
N4	1.3339	2.2543	2.3851		1.3154	2.7238	2.0673	3.2322
N5	2.2543	1.3339	2.7238	1.3154		2.3851	3.2322	2.0673
N6	2.2543	1.3339	1.3154	2.7238	2.3851		3.2322	2.0673
H7	1.0911	3.6017	2.0673	2.0673	3.2322	3.2322		4.6928
H8	3.6017	1.0911	3.2322	3.2322	2.0673	2.0673	4.6928

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	116.616	C1	N4	N5	116.616
C2	N5	N4	116.616	C2	N6	N3	116.616
N3	C1	N4	126.767	N3	C1	H7	116.616
N4	C1	H7	116.616	N5	C2	N6	126.767
N5	C2	H8	116.616	N6	C2	H8	116.616

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

using model chemistry: B1B95/cc-pVDZ

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	0.174
2	C	0.174
3	N	-0.116
4	N	-0.116
5	N	-0.116
6	N	-0.116
7	H	0.059
8	H	0.059

<r²>	103.238
(<r²>)^1/2	10.161

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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