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	hartrees
Energy at 0K	-445.013624
Energy at 298.15K	-445.012573
HF Energy	-445.013624
Nuclear repulsion energy	379.202582

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2607	2369	0.00
2	A_g	1810	1645	0.00
3	A_g	664	604	0.00
4	A_g	579	526	0.00
5	A_g	137	125	0.00
6	A_u	527	479	0.00
7	A_u	87	79	0.00
8	B_1g	430	391	0.00
9	B_1u	2620	2380	0.40
10	B_1u	1038	943	12.85
11	B_1u	654	595	5.38
12	B_1u	167	152	15.32
13	B_2g	823	747	0.00
14	B_2g	299	271	0.00
15	B_2u	2615	2376	8.65
16	B_2u	1228	1115	57.03
17	B_2u	501	456	0.21
18	B_2u	122	111	5.02
19	B_3g	2612	2373	0.00
20	B_3g	1397	1270	0.00
21	B_3g	566	514	0.00
22	B_3g	287	261	0.00
23	B_3u	665	604	2.31
24	B_3u	171	155	32.29

Atom	y (Å)	z (Å)
C1	0.000	0.667
C2	0.000	-0.667
C3	1.221	1.425
C4	-1.221	1.425
C5	1.221	-1.425
C6	-1.221	-1.425
N7	2.169	2.037
N8	-2.169	2.037
N9	2.169	-2.037
N10	-2.169	-2.037

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3339	1.4377	1.4377	2.4226	2.4226	2.5653	2.5653	3.4661	3.4661
C2	1.3339		2.4226	2.4226	1.4377	1.4377	3.4661	3.4661	2.5653	2.5653
C3	1.4377	2.4226		2.4429	2.8505	3.7541	1.1277	3.4451	3.5893	4.8456
C4	1.4377	2.4226	2.4429		3.7541	2.8505	3.4451	1.1277	4.8456	3.5893
C5	2.4226	1.4377	2.8505	3.7541		2.4429	3.5893	4.8456	1.1277	3.4451
C6	2.4226	1.4377	3.7541	2.8505	2.4429		4.8456	3.5893	3.4451	1.1277
N7	2.5653	3.4661	1.1277	3.4451	3.5893	4.8456		4.3379	4.0734	5.9506
N8	2.5653	3.4661	3.4451	1.1277	4.8456	3.5893	4.3379		5.9506	4.0734
N9	3.4661	2.5653	3.5893	4.8456	1.1277	3.4451	4.0734	5.9506		4.3379
N10	3.4661	2.5653	4.8456	3.5893	3.4451	1.1277	5.9506	4.0734	4.3379

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.834	C1	C2	C6	121.834
C1	C3	N7	179.000	C1	C4	N8	179.000
C2	C1	C3	121.834	C2	C1	C4	121.834
C2	C5	N9	179.000	C2	C6	N10	179.000
C3	C1	C4	116.333	C5	C2	C6	116.333

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: HF/6-311G**

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	0.239
2	C	0.239
3	C	0.127
4	C	0.127
5	C	0.127
6	C	0.127
7	N	-0.247
8	N	-0.247
9	N	-0.247
10	N	-0.247

<r²>	378.825
(<r²>)^1/2	19.463

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: HF/6-311G**

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)