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	hartrees
Energy at 0K	-445.055718
Energy at 298.15K	-445.054760
HF Energy	-445.055718
Nuclear repulsion energy	375.776116

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2333	2251	0.00
2	A_g	1571	1515	0.00
3	A_g	638	616	0.00
4	A_g	555	536	0.00
5	A_g	134	129	0.00
6	A_u	590	569	0.00
7	A_u	84	81	0.00
8	B_1g	500	483	0.00
9	B_1u	2357	2274	8.07
10	B_1u	997	962	11.94
11	B_1u	640	617	0.87
12	B_1u	171	165	7.91
13	B_2g	926	894	0.00
14	B_2g	313	302	0.00
15	B_2u	2338	2256	37.91
16	B_2u	1160	1119	31.16
17	B_2u	500	483	0.44
18	B_2u	114	110	2.86
19	B_3g	2332	2250	0.00
20	B_3g	1302	1256	0.00
21	B_3g	570	550	0.00
22	B_3g	300	289	0.00
23	B_3u	735	709	0.60
24	B_3u	168	162	17.25

Atom	y (Å)	z (Å)
C1	0.000	0.680
C2	0.000	-0.680
C3	1.213	1.430
C4	-1.213	1.430
C5	1.213	-1.430
C6	-1.213	-1.430
N7	2.188	2.063
N8	-2.188	2.063
N9	2.188	-2.063
N10	-2.188	-2.063

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3596	1.4262	1.4262	2.4336	2.4336	2.5887	2.5887	3.5087	3.5087
C2	1.3596		2.4336	2.4336	1.4262	1.4262	3.5087	3.5087	2.5887	2.5887
C3	1.4262	2.4336		2.4261	2.8599	3.7503	1.1626	3.4596	3.6265	4.8753
C4	1.4262	2.4336	2.4261		3.7503	2.8599	3.4596	1.1626	4.8753	3.6265
C5	2.4336	1.4262	2.8599	3.7503		2.4261	3.6265	4.8753	1.1626	3.4596
C6	2.4336	1.4262	3.7503	2.8599	2.4261		4.8753	3.6265	3.4596	1.1626
N7	2.5887	3.5087	1.1626	3.4596	3.6265	4.8753		4.3764	4.1259	6.0146
N8	2.5887	3.5087	3.4596	1.1626	4.8753	3.6265	4.3764		6.0146	4.1259
N9	3.5087	2.5887	3.6265	4.8753	1.1626	3.4596	4.1259	6.0146		4.3764
N10	3.5087	2.5887	4.8753	3.6265	3.4596	1.1626	6.0146	4.1259	4.3764

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.733	C1	C2	C6	121.733
C1	C3	N7	178.745	C1	C4	N8	178.745
C2	C1	C3	121.733	C2	C1	C4	121.733
C2	C5	N9	178.745	C2	C6	N10	178.745
C3	C1	C4	116.534	C5	C2	C6	116.534

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: B3LYP/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	0.149
2	C	0.149
3	C	0.341
4	C	0.341
5	C	0.341
6	C	0.341
7	N	-0.416
8	N	-0.416
9	N	-0.416
10	N	-0.416

<r²>	381.574
(<r²>)^1/2	19.534

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)