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	hartrees
Energy at 0K	-447.416033
Energy at 298.15K	-447.414510
HF Energy	-447.416033
Nuclear repulsion energy	371.431457

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2261	2173	0.00
2	A_g	1598	1536	0.00
3	A_g	610	587	0.00
4	A_g	536	515	0.00
5	A_g	122	117	0.00
6	A_u	483	464	0.00
7	A_u	78	75	0.00
8	B_1g	402	387	0.00
9	B_1u	2286	2198	3.24
10	B_1u	981	943	16.10
11	B_1u	603	579	0.05
12	B_1u	155	149	8.49
13	B_2g	761	731	0.00
14	B_2g	280	269	0.00
15	B_2u	2273	2185	30.75
16	B_2u	1165	1120	40.33
17	B_2u	458	440	0.58
18	B_2u	108	103	2.92
19	B_3g	2266	2179	0.00
20	B_3g	1297	1247	0.00
21	B_3g	532	511	0.00
22	B_3g	269	259	0.00
23	B_3u	616	592	0.38
24	B_3u	161	154	20.48

Atom	y (Å)	z (Å)
C1	0.000	0.687
C2	0.000	-0.687
C3	1.221	1.448
C4	-1.221	1.448
C5	1.221	-1.448
C6	-1.221	-1.448
N7	2.211	2.083
N8	-2.211	2.083
N9	2.211	-2.083
N10	-2.211	-2.083

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3736	1.4394	1.4394	2.4599	2.4599	2.6151	2.6151	3.5440	3.5440
C2	1.3736		2.4599	2.4599	1.4394	1.4394	3.5440	3.5440	2.6151	2.6151
C3	1.4394	2.4599		2.4428	2.8969	3.7893	1.1757	3.4909	3.6672	4.9247
C4	1.4394	2.4599	2.4428		3.7893	2.8969	3.4909	1.1757	4.9247	3.6672
C5	2.4599	1.4394	2.8969	3.7893		2.4428	3.6672	4.9247	1.1757	3.4909
C6	2.4599	1.4394	3.7893	2.8969	2.4428		4.9247	3.6672	3.4909	1.1757
N7	2.6151	3.5440	1.1757	3.4909	3.6672	4.9247		4.4228	4.1652	6.0754
N8	2.6151	3.5440	3.4909	1.1757	4.9247	3.6672	4.4228		6.0754	4.1652
N9	3.5440	2.6151	3.6672	4.9247	1.1757	3.4909	4.1652	6.0754		4.4228
N10	3.5440	2.6151	4.9247	3.6672	3.4909	1.1757	6.0754	4.1652	4.4228

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.947	C1	C2	C6	121.947
C1	C3	N7	179.305	C1	C4	N8	179.305
C2	C1	C3	121.947	C2	C1	C4	121.947
C2	C5	N9	179.305	C2	C6	N10	179.305
C3	C1	C4	116.106	C5	C2	C6	116.106

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: B3LYP/SDD

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	0.262
2	C	0.262
3	C	-0.198
4	C	-0.198
5	C	-0.198
6	C	-0.198
7	N	0.068
8	N	0.068
9	N	0.068
10	N	0.068

<r²>	390.817
(<r²>)^1/2	19.769

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)