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	hartrees
Energy at 0K	-447.588693
Energy at 298.15K	-447.586933
HF Energy	-447.588693
Nuclear repulsion energy	373.677314

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2232	2226	0.00
2	A_g	1486	1482	0.00
3	A_g	597	596	0.00
4	A_g	520	519	0.00
5	A_g	119	119	0.00
6	A_u	452	451	0.00
7	A_u	71	71	0.00
8	B_1g	369	368	0.00
9	B_1u	2259	2253	10.65
10	B_1u	956	953	10.41
11	B_1u	588	586	1.09
12	B_1u	148	147	9.85
13	B_2g	721	719	0.00
14	B_2g	259	258	0.00
15	B_2u	2233	2227	37.29
16	B_2u	1117	1114	27.13
17	B_2u	430	429	0.01
18	B_2u	106	106	3.29
19	B_3g	2227	2221	0.00
20	B_3g	1250	1247	0.00
21	B_3g	509	508	0.00
22	B_3g	253	252	0.00
23	B_3u	576	575	1.56
24	B_3u	149	148	25.01

Atom	y (Å)	z (Å)
C1	0.000	0.687
C2	0.000	-0.687
C3	1.218	1.448
C4	-1.218	1.448
C5	1.218	-1.448
C6	-1.218	-1.448
N7	2.187	2.086
N8	-2.187	2.086
N9	2.187	-2.086
N10	-2.187	-2.086

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3735	1.4360	1.4360	2.4574	2.4574	2.5966	2.5966	3.5316	3.5316
C2	1.3735		2.4574	2.4574	1.4360	1.4360	3.5316	3.5316	2.5966	2.5966
C3	1.4360	2.4574		2.4354	2.8955	3.7836	1.1608	3.4644	3.6643	4.9073
C4	1.4360	2.4574	2.4354		3.7836	2.8955	3.4644	1.1608	4.9073	3.6643
C5	2.4574	1.4360	2.8955	3.7836		2.4354	3.6643	4.9073	1.1608	3.4644
C6	2.4574	1.4360	3.7836	2.8955	2.4354		4.9073	3.6643	3.4644	1.1608
N7	2.5966	3.5316	1.1608	3.4644	3.6643	4.9073		4.3748	4.1717	6.0450
N8	2.5966	3.5316	3.4644	1.1608	4.9073	3.6643	4.3748		6.0450	4.1717
N9	3.5316	2.5966	3.6643	4.9073	1.1608	3.4644	4.1717	6.0450		4.3748
N10	3.5316	2.5966	4.9073	3.6643	3.4644	1.1608	6.0450	4.1717	4.3748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	122.004	C1	C2	C6	122.004
C1	C3	N7	178.658	C1	C4	N8	178.658
C2	C1	C3	122.004	C2	C1	C4	122.004
C2	C5	N9	178.658	C2	C6	N10	178.658
C3	C1	C4	115.992	C5	C2	C6	115.992

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: BLYP/TZVP

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	-0.093
2	C	-0.093
3	C	0.052
4	C	0.052
5	C	0.052
6	C	0.052
7	N	-0.005
8	N	-0.005
9	N	-0.005
10	N	-0.005

<r²>	387.211
(<r²>)^1/2	19.678

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: BLYP/TZVP

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)