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	hartrees
Energy at 0K	-444.920027
Energy at 298.15K	-444.919106
HF Energy	-444.920027
Nuclear repulsion energy	376.758953

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2360	2253	0.00
2	A_g	1604	1532	0.00
3	A_g	642	613	0.00
4	A_g	562	537	0.00
5	A_g	133	127	0.00
6	A_u	597	570	0.00
7	A_u	85	81	0.00
8	B_1g	505	482	0.00
9	B_1u	2383	2275	6.31
10	B_1u	1007	962	11.25
11	B_1u	644	615	0.90
12	B_1u	171	163	8.08
13	B_2g	934	892	0.00
14	B_2g	314	300	0.00
15	B_2u	2367	2260	37.55
16	B_2u	1183	1129	31.60
17	B_2u	504	481	0.41
18	B_2u	113	108	2.82
19	B_3g	2362	2254	0.00
20	B_3g	1322	1262	0.00
21	B_3g	577	551	0.00
22	B_3g	301	287	0.00
23	B_3u	742	708	0.85
24	B_3u	168	160	17.03

Atom	y (Å)	z (Å)
C1	0.000	0.678
C2	0.000	-0.678
C3	1.210	1.424
C4	-1.210	1.424
C5	1.210	-1.424
C6	-1.210	-1.424
N7	2.186	2.053
N8	-2.186	2.053
N9	2.186	-2.053
N10	-2.186	-2.053

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3551	1.4219	1.4219	2.4249	2.4249	2.5831	2.5831	3.4982	3.4982
C2	1.3551		2.4249	2.4249	1.4219	1.4219	3.4982	3.4982	2.5831	2.5831
C3	1.4219	2.4249		2.4206	2.8475	3.7373	1.1614	3.4544	3.6114	4.8607
C4	1.4219	2.4249	2.4206		3.7373	2.8475	3.4544	1.1614	4.8607	3.6114
C5	2.4249	1.4219	2.8475	3.7373		2.4206	3.6114	4.8607	1.1614	3.4544
C6	2.4249	1.4219	3.7373	2.8475	2.4206		4.8607	3.6114	3.4544	1.1614
N7	2.5831	3.4982	1.1614	3.4544	3.6114	4.8607		4.3726	4.1065	5.9986
N8	2.5831	3.4982	3.4544	1.1614	4.8607	3.6114	4.3726		5.9986	4.1065
N9	3.4982	2.5831	3.6114	4.8607	1.1614	3.4544	4.1065	5.9986		4.3726
N10	3.4982	2.5831	4.8607	3.6114	3.4544	1.1614	5.9986	4.1065	4.3726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.656	C1	C2	C6	121.656
C1	C3	N7	178.836	C1	C4	N8	178.836
C2	C1	C3	121.656	C2	C1	C4	121.656
C2	C5	N9	178.836	C2	C6	N10	178.836
C3	C1	C4	116.687	C5	C2	C6	116.687

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: mPW1PW91/3-21G

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	0.124
2	C	0.124
3	C	0.371
4	C	0.371
5	C	0.371
6	C	0.371
7	N	-0.433
8	N	-0.433
9	N	-0.433
10	N	-0.433

<r²>	379.667
(<r²>)^1/2	19.485

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: mPW1PW91/3-21G

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)