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	hartrees
Energy at 0K	-294.583166
Energy at 298.15K	-294.587741
Nuclear repulsion energy	205.427043

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3135	3115	0.00
2	A_g	1208	1201	0.00
3	A_g	868	862	0.00
4	A_g	711	706	0.00
5	A_u	268	266	0.00
6	B_1u	3134	3113	12.61
7	B_1u	1106	1099	41.33
8	B_1u	988	982	10.17
9	B_2g	977	971	0.00
10	B_2g	778	773	0.00
11	B_2u	1384	1375	20.06
12	B_2u	998	991	0.07
13	B_2u	641	636	10.28
14	B_3g	1367	1358	0.00
15	B_3g	1242	1234	0.00
16	B_3g	605	601	0.00
17	B_3u	914	908	4.54
18	B_3u	115	114	57.66

Atom	y (Å)	z (Å)
C1	0.000	1.299
C2	0.000	-1.299
N3	1.233	0.705
N4	-1.233	0.705
N5	-1.233	-0.705
N6	1.233	-0.705
H7	0.000	2.388
H8	0.000	-2.388

	C1	C2	N3	N4	N5	N6	H7	H8
C1		2.5970	1.3681	1.3681	2.3520	2.3520	1.0897	3.6867
C2	2.5970		2.3520	2.3520	1.3681	1.3681	3.6867	1.0897
N3	1.3681	2.3520		2.4650	2.8395	1.4093	2.0865	3.3294
N4	1.3681	2.3520	2.4650		1.4093	2.8395	2.0865	3.3294
N5	2.3520	1.3681	2.8395	1.4093		2.4650	3.3294	2.0865
N6	2.3520	1.3681	1.4093	2.8395	2.4650		3.3294	2.0865
H7	1.0897	3.6867	2.0865	2.0865	3.3294	3.3294		4.7764
H8	3.6867	1.0897	3.3294	3.3294	2.0865	2.0865	4.7764

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	N6	115.726	C1	N4	N5	115.726
C2	N5	N4	115.726	C2	N6	N3	115.726
N3	C1	N4	128.549	N3	C1	H7	115.726
N4	C1	H7	115.726	N5	C2	N6	128.549
N5	C2	H8	115.726	N6	C2	H8	115.726

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

using model chemistry: BLYP/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	0.195
2	C	0.195
3	N	-0.225
4	N	-0.225
5	N	-0.225
6	N	-0.225
7	H	0.254
8	H	0.254

<r²>	110.087
(<r²>)^1/2	10.492

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

using model chemistry: BLYP/3-21G*

States and conformations

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