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	hartrees
Energy at 0K	-444.528490
Energy at 298.15K	-444.527562
HF Energy	-444.528490
Nuclear repulsion energy	376.610767

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2358	2265	0.00
2	A_g	1605	1542	0.00
3	A_g	642	616	0.00
4	A_g	563	540	0.00
5	A_g	133	127	0.00
6	A_u	596	573	0.00
7	A_u	85	81	0.00
8	B_1g	505	485	0.00
9	B_1u	2382	2287	6.36
10	B_1u	1007	967	10.94
11	B_1u	644	618	0.84
12	B_1u	170	164	7.99
13	B_2g	933	897	0.00
14	B_2g	314	301	0.00
15	B_2u	2366	2272	38.03
16	B_2u	1185	1138	30.88
17	B_2u	504	484	0.43
18	B_2u	112	108	2.78
19	B_3g	2360	2267	0.00
20	B_3g	1323	1271	0.00
21	B_3g	577	554	0.00
22	B_3g	300	288	0.00
23	B_3u	741	712	0.85
24	B_3u	167	161	16.78

Atom	y (Å)	z (Å)
C1	0.000	0.678
C2	0.000	-0.678
C3	1.211	1.424
C4	-1.211	1.424
C5	1.211	-1.424
C6	-1.211	-1.424
N7	2.188	2.053
N8	-2.188	2.053
N9	2.188	-2.053
N10	-2.188	-2.053

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3556	1.4222	1.4222	2.4255	2.4255	2.5844	2.5844	3.4992	3.4992
C2	1.3556		2.4255	2.4255	1.4222	1.4222	3.4992	3.4992	2.5844	2.5844
C3	1.4222	2.4255		2.4217	2.8477	3.7382	1.1623	3.4568	3.6114	4.8622
C4	1.4222	2.4255	2.4217		3.7382	2.8477	3.4568	1.1623	4.8622	3.6114
C5	2.4255	1.4222	2.8477	3.7382		2.4217	3.6114	4.8622	1.1623	3.4568
C6	2.4255	1.4222	3.7382	2.8477	2.4217		4.8622	3.6114	3.4568	1.1623
N7	2.5844	3.4992	1.1623	3.4568	3.6114	4.8622		4.3766	4.1055	6.0008
N8	2.5844	3.4992	3.4568	1.1623	4.8622	3.6114	4.3766		6.0008	4.1055
N9	3.4992	2.5844	3.6114	4.8622	1.1623	3.4568	4.1055	6.0008		4.3766
N10	3.4992	2.5844	4.8622	3.6114	3.4568	1.1623	6.0008	4.1055	4.3766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.637	C1	C2	C6	121.637
C1	C3	N7	178.878	C1	C4	N8	178.878
C2	C1	C3	121.637	C2	C1	C4	121.637
C2	C5	N9	178.878	C2	C6	N10	178.878
C3	C1	C4	116.725	C5	C2	C6	116.725

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: PBE1PBE/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	0.118
2	C	0.118
3	C	0.374
4	C	0.374
5	C	0.374
6	C	0.374
7	N	-0.432
8	N	-0.432
9	N	-0.432
10	N	-0.432

<r²>	379.887
(<r²>)^1/2	19.491

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: PBE1PBE/3-21G

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)