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	hartrees
Energy at 0K	-447.021241
Energy at 298.15K	-447.019704
HF Energy	-447.021241
Nuclear repulsion energy	376.860817

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2368	2267	0.00
2	A_g	1621	1551	0.00
3	A_g	616	589	0.00
4	A_g	546	522	0.00
5	A_g	118	113	0.00
6	A_u	488	467	0.00
7	A_u	78	75	0.00
8	B_1g	401	383	0.00
9	B_1u	2393	2290	6.94
10	B_1u	991	948	7.14
11	B_1u	604	578	3.08
12	B_1u	148	142	12.62
13	B_2g	755	722	0.00
14	B_2g	276	264	0.00
15	B_2u	2374	2272	31.47
16	B_2u	1188	1137	30.09
17	B_2u	450	430	0.02
18	B_2u	103	99	3.83
19	B_3g	2371	2269	0.00
20	B_3g	1318	1261	0.00
21	B_3g	530	507	0.00
22	B_3g	257	246	0.00
23	B_3u	615	589	4.10
24	B_3u	157	150	28.08

Atom	y (Å)	z (Å)
C1	0.000	0.678
C2	0.000	-0.678
C3	1.213	1.429
C4	-1.213	1.429
C5	1.213	-1.429
C6	-1.213	-1.429
N7	2.186	2.050
N8	-2.186	2.050
N9	2.186	-2.050
N10	-2.186	-2.050

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3554	1.4270	1.4270	2.4311	2.4311	2.5806	2.5806	3.4951	3.4951
C2	1.3554		2.4311	2.4311	1.4270	1.4270	3.4951	3.4951	2.5806	2.5806
C3	1.4270	2.4311		2.4266	2.8580	3.7492	1.1536	3.4552	3.6120	4.8635
C4	1.4270	2.4311	2.4266		3.7492	2.8580	3.4552	1.1536	4.8635	3.6120
C5	2.4311	1.4270	2.8580	3.7492		2.4266	3.6120	4.8635	1.1536	3.4552
C6	2.4311	1.4270	3.7492	2.8580	2.4266		4.8635	3.6120	3.4552	1.1536
N7	2.5806	3.4951	1.1536	3.4552	3.6120	4.8635		4.3715	4.0992	5.9928
N8	2.5806	3.4951	3.4552	1.1536	4.8635	3.6120	4.3715		5.9928	4.0992
N9	3.4951	2.5806	3.6120	4.8635	1.1536	3.4552	4.0992	5.9928		4.3715
N10	3.4951	2.5806	4.8635	3.6120	3.4552	1.1536	5.9928	4.0992	4.3715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.766	C1	C2	C6	121.766
C1	C3	N7	179.220	C1	C4	N8	179.220
C2	C1	C3	121.766	C2	C1	C4	121.766
C2	C5	N9	179.220	C2	C6	N10	179.220
C3	C1	C4	116.468	C5	C2	C6	116.468

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: PBE1PBE/6-31G(2df,p)

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	-0.035
2	C	-0.035
3	C	0.317
4	C	0.317
5	C	0.317
6	C	0.317
7	N	-0.300
8	N	-0.300
9	N	-0.300
10	N	-0.300

<r²>	379.633
(<r²>)^1/2	19.484

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: PBE1PBE/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)