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	hartrees
Energy at 0K	-444.969825
Energy at 298.15K	-444.968686
HF Energy	-444.969825
Nuclear repulsion energy	372.596932

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2220	2208	0.00
2	A_g	1475	1467	0.00
3	A_g	617	614	0.00
4	A_g	534	531	0.00
5	A_g	130	129	0.00
6	A_u	572	569	0.00
7	A_u	79	79	0.00
8	B_1g	486	484	0.00
9	B_1u	2246	2234	12.69
10	B_1u	964	959	10.30
11	B_1u	621	617	0.40
12	B_1u	166	166	6.77
13	B_2g	895	890	0.00
14	B_2g	304	302	0.00
15	B_2u	2222	2210	43.90
16	B_2u	1116	1110	22.68
17	B_2u	481	479	0.56
18	B_2u	110	109	2.54
19	B_3g	2215	2203	0.00
20	B_3g	1250	1243	0.00
21	B_3g	553	550	0.00
22	B_3g	291	289	0.00
23	B_3u	713	709	0.62
24	B_3u	161	161	15.21

Atom	y (Å)	z (Å)
C1	0.000	0.687
C2	0.000	-0.687
C3	1.219	1.443
C4	-1.219	1.443
C5	1.219	-1.443
C6	-1.219	-1.443
N7	2.200	2.085
N8	-2.200	2.085
N9	2.200	-2.085
N10	-2.200	-2.085

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3736	1.4347	1.4347	2.4540	2.4540	2.6069	2.6069	3.5389	3.5389
C2	1.3736		2.4540	2.4540	1.4347	1.4347	3.5389	3.5389	2.6069	2.6069
C3	1.4347	2.4540		2.4386	2.8858	3.7782	1.1724	3.4793	3.6618	4.9132
C4	1.4347	2.4540	2.4386		3.7782	2.8858	3.4793	1.1724	4.9132	3.6618
C5	2.4540	1.4347	2.8858	3.7782		2.4386	3.6618	4.9132	1.1724	3.4793
C6	2.4540	1.4347	3.7782	2.8858	2.4386		4.9132	3.6618	3.4793	1.1724
N7	2.6069	3.5389	1.1724	3.4793	3.6618	4.9132		4.4005	4.1701	6.0625
N8	2.6069	3.5389	3.4793	1.1724	4.9132	3.6618	4.4005		6.0625	4.1701
N9	3.5389	2.6069	3.6618	4.9132	1.1724	3.4793	4.1701	6.0625		4.4005
N10	3.5389	2.6069	4.9132	3.6618	3.4793	1.1724	6.0625	4.1701	4.4005

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.804	C1	C2	C6	121.804
C1	C3	N7	178.595	C1	C4	N8	178.595
C2	C1	C3	121.804	C2	C1	C4	121.804
C2	C5	N9	178.595	C2	C6	N10	178.595
C3	C1	C4	116.392	C5	C2	C6	116.392

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: BLYP/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	0.146
2	C	0.146
3	C	0.336
4	C	0.336
5	C	0.336
6	C	0.336
7	N	-0.409
8	N	-0.409
9	N	-0.409
10	N	-0.409

<r²>	387.030
(<r²>)^1/2	19.673

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)