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	hartrees
Energy at 0K	-294.523073
Energy at 298.15K	-294.528096
Nuclear repulsion energy	208.805382

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3250	3124	0.00
2	A_g	1328	1276	0.00
3	A_g	957	920	0.00
4	A_g	747	718	0.00
5	A_u	317	305	0.00
6	B_1u	3248	3122	4.65
7	B_1u	1175	1129	57.61
8	B_1u	1042	1002	4.96
9	B_2g	1025	986	0.00
10	B_2g	820	788	0.00
11	B_2u	1431	1375	22.69
12	B_2u	1078	1036	0.72
13	B_2u	759	730	17.57
14	B_3g	1448	1391	0.00
15	B_3g	1323	1272	0.00
16	B_3g	628	604	0.00
17	B_3u	963	926	5.63
18	B_3u	237	228	65.77

Atom	y (Å)	z (Å)
C1	0.000	1.286
C2	0.000	-1.286
N3	1.210	0.687
N4	-1.210	0.687
N5	-1.210	-0.687
N6	1.210	-0.687
H7	0.000	2.368
H8	0.000	-2.368

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.5728	1.3507	1.3507	2.3151	2.3151	1.0812	3.6540
C2	2.5728		2.3151	2.3151	1.3507	1.3507	3.6540	1.0812
N3	1.3507	2.3151		2.4208	2.7836	1.3741	2.0711	3.2858
N4	1.3507	2.3151	2.4208		1.3741	2.7836	2.0711	3.2858
N5	2.3151	1.3507	2.7836	1.3741		2.4208	3.2858	2.0711
N6	2.3151	1.3507	1.3741	2.7836	2.4208		3.2858	2.0711
H7	1.0812	3.6540	2.0711	2.0711	3.2858	3.2858		4.7353
H8	3.6540	1.0812	3.2858	3.2858	2.0711	2.0711	4.7353

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	116.342	C1	N4	N5	116.342
C2	N5	N4	116.342	C2	N6	N3	116.342
N3	C1	N4	127.315	N3	C1	H7	116.342
N4	C1	H7	116.342	N5	C2	N6	127.315
N5	C2	H8	116.342	N6	C2	H8	116.342

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

using model chemistry: B3PW91/3-21G

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	0.198
2	C	0.198
3	N	-0.251
4	N	-0.251
5	N	-0.251
6	N	-0.251
7	H	0.304
8	H	0.304

<r²>	107.367
(<r²>)^1/2	10.362

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

using model chemistry: B3PW91/3-21G

States and conformations

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