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	hartrees
Energy at 0K	-444.956699
Energy at 298.15K	-444.955610
HF Energy	-444.956699
Nuclear repulsion energy	379.165844

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2612	2365	0.00
2	A_g	1810	1639	0.00
3	A_g	663	600	0.00
4	A_g	579	524	0.00
5	A_g	135	122	0.00
6	A_u	525	476	0.00
7	A_u	87	79	0.00
8	B_1g	429	389	0.00
9	B_1u	2625	2377	0.18
10	B_1u	1034	937	9.67
11	B_1u	652	590	7.62
12	B_1u	165	149	17.61
13	B_2g	819	742	0.00
14	B_2g	299	271	0.00
15	B_2u	2618	2370	7.33
16	B_2u	1223	1108	52.45
17	B_2u	501	454	0.42
18	B_2u	119	108	5.58
19	B_3g	2616	2369	0.00
20	B_3g	1390	1258	0.00
21	B_3g	565	512	0.00
22	B_3g	283	257	0.00
23	B_3u	666	603	5.15
24	B_3u	172	156	37.59

Atom	y (Å)	z (Å)
C1	0.000	0.666
C2	0.000	-0.666
C3	1.222	1.424
C4	-1.222	1.424
C5	1.222	-1.424
C6	-1.222	-1.424
N7	2.173	2.031
N8	-2.173	2.031
N9	2.173	-2.031
N10	-2.173	-2.031

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3320	1.4383	1.4383	2.4212	2.4212	2.5665	2.5665	3.4639	3.4639
C2	1.3320		2.4212	2.4212	1.4383	1.4383	3.4639	3.4639	2.5665	2.5665
C3	1.4383	2.4212		2.4446	2.8480	3.7533	1.1283	3.4493	3.5839	4.8445
C4	1.4383	2.4212	2.4446		3.7533	2.8480	3.4493	1.1283	4.8445	3.5839
C5	2.4212	1.4383	2.8480	3.7533		2.4446	3.5839	4.8445	1.1283	3.4493
C6	2.4212	1.4383	3.7533	2.8480	2.4446		4.8445	3.5839	3.4493	1.1283
N7	2.5665	3.4639	1.1283	3.4493	3.5839	4.8445		4.3462	4.0629	5.9495
N8	2.5665	3.4639	3.4493	1.1283	4.8445	3.5839	4.3462		5.9495	4.0629
N9	3.4639	2.5665	3.5839	4.8445	1.1283	3.4493	4.0629	5.9495		4.3462
N10	3.4639	2.5665	4.8445	3.5839	3.4493	1.1283	5.9495	4.0629	4.3462

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.804	C1	C2	C6	121.804
C1	C3	N7	179.229	C1	C4	N8	179.229
C2	C1	C3	121.804	C2	C1	C4	121.804
C2	C5	N9	179.229	C2	C6	N10	179.229
C3	C1	C4	116.392	C5	C2	C6	116.392

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: HF/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	-0.145
2	C	-0.145
3	C	0.248
4	C	0.248
5	C	0.248
6	C	0.248
7	N	-0.175
8	N	-0.175
9	N	-0.175
10	N	-0.175

<r²>	378.274
(<r²>)^1/2	19.449

All results from a given calculation for C6N4 (Tetracyanoethylene)

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

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)