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	hartrees
Energy at 0K	-447.355204
Energy at 298.15K	-447.353658
HF Energy	-447.355204
Nuclear repulsion energy	375.552328

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2392	2279	0.00
2	A_g	1654	1576	0.00
3	A_g	611	582	0.00
4	A_g	544	518	0.00
5	A_g	121	115	0.00
6	A_u	482	459	0.00
7	A_u	81	78	0.00
8	B_1g	392	373	0.00
9	B_1u	2411	2297	2.30
10	B_1u	983	936	11.39
11	B_1u	596	568	2.13
12	B_1u	150	143	12.07
13	B_2g	749	714	0.00
14	B_2g	271	259	0.00
15	B_2u	2398	2284	26.85
16	B_2u	1179	1123	41.22
17	B_2u	445	424	0.01
18	B_2u	108	103	3.58
19	B_3g	2397	2283	0.00
20	B_3g	1318	1255	0.00
21	B_3g	521	496	0.00
22	B_3g	254	242	0.00
23	B_3u	607	578	1.25
24	B_3u	159	152	26.94

Atom	y (Å)	z (Å)
C1	0.000	0.678
C2	0.000	-0.678
C3	1.221	1.433
C4	-1.221	1.433
C5	1.221	-1.433
C6	-1.221	-1.433
N7	2.199	2.051
N8	-2.199	2.051
N9	2.199	-2.051
N10	-2.199	-2.051

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3563	1.4357	1.4357	2.4391	2.4391	2.5921	2.5921	3.5048	3.5048
C2	1.3563		2.4391	2.4391	1.4357	1.4357	3.5048	3.5048	2.5921	2.5921
C3	1.4357	2.4391		2.4420	2.8667	3.7658	1.1564	3.4749	3.6191	4.8822
C4	1.4357	2.4391	2.4420		3.7658	2.8667	3.4749	1.1564	4.8822	3.6191
C5	2.4391	1.4357	2.8667	3.7658		2.4420	3.6191	4.8822	1.1564	3.4749
C6	2.4391	1.4357	3.7658	2.8667	2.4420		4.8822	3.6191	3.4749	1.1564
N7	2.5921	3.5048	1.1564	3.4749	3.6191	4.8822		4.3971	4.1025	6.0138
N8	2.5921	3.5048	3.4749	1.1564	4.8822	3.6191	4.3971		6.0138	4.1025
N9	3.5048	2.5921	3.6191	4.8822	1.1564	3.4749	4.1025	6.0138		4.3971
N10	3.5048	2.5921	4.8822	3.6191	3.4749	1.1564	6.0138	4.1025	4.3971

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.737	C1	C2	C6	121.737
C1	C3	N7	179.439	C1	C4	N8	179.439
C2	C1	C3	121.737	C2	C1	C4	121.737
C2	C5	N9	179.439	C2	C6	N10	179.439
C3	C1	C4	116.526	C5	C2	C6	116.526

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: wB97X-D/cc-pVDZ

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	1.098
2	C	1.098
3	C	-0.180
4	C	-0.180
5	C	-0.180
6	C	-0.180
7	N	-0.369
8	N	-0.369
9	N	-0.369
10	N	-0.369

<r²>	383.205
(<r²>)^1/2	19.576

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)