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	hartrees
Energy at 0K	-296.222596
Energy at 298.15K	-296.227766
Nuclear repulsion energy	213.308641

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3238	3091	0.00
2	A_g	1519	1450	0.00
3	A_g	1070	1022	0.00
4	A_g	752	718	0.00
5	A_u	332	317	0.00
6	B_1u	3236	3090	8.55
7	B_1u	1250	1194	59.71
8	B_1u	1094	1045	2.89
9	B_2g	998	953	0.00
10	B_2g	828	790	0.00
11	B_2u	1493	1425	2.00
12	B_2u	1172	1119	10.71
13	B_2u	1029	982	34.71
14	B_3g	1599	1527	0.00
15	B_3g	1332	1272	0.00
16	B_3g	639	610	0.00
17	B_3u	930	888	0.95
18	B_3u	245	234	53.83

Atom	y (Å)	z (Å)
C1	0.000	1.258
C2	0.000	-1.258
N3	1.191	0.659
N4	-1.191	0.659
N5	-1.191	-0.659
N6	1.191	-0.659
H7	0.000	2.342
H8	0.000	-2.342

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.5161	1.3338	1.3338	2.2568	2.2568	1.0843	3.6004
C2	2.5161		2.2568	2.2568	1.3338	1.3338	3.6004	1.0843
N3	1.3338	2.2568		2.3829	2.7227	1.3171	2.0627	3.2287
N4	1.3338	2.2568	2.3829		1.3171	2.7227	2.0627	3.2287
N5	2.2568	1.3338	2.7227	1.3171		2.3829	3.2287	2.0627
N6	2.2568	1.3338	1.3171	2.7227	2.3829		3.2287	2.0627
H7	1.0843	3.6004	2.0627	2.0627	3.2287	3.2287		4.6847
H8	3.6004	1.0843	3.2287	3.2287	2.0627	2.0627	4.6847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	116.711	C1	N4	N5	116.711
C2	N5	N4	116.711	C2	N6	N3	116.711
N3	C1	N4	126.579	N3	C1	H7	116.711
N4	C1	H7	116.711	N5	C2	N6	126.579
N5	C2	H8	116.711	N6	C2	H8	116.711

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

using model chemistry: B1B95/6-31G**

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	0.235
2	C	0.235
3	N	-0.205
4	N	-0.205
5	N	-0.205
6	N	-0.205
7	H	0.175
8	H	0.175

<r²>	103.301
(<r²>)^1/2	10.164

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

using model chemistry: B1B95/6-31G**

States and conformations

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