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	hartrees
Energy at 0K	-445.062446
Energy at 298.15K	-445.061355
HF Energy	-445.062446
Nuclear repulsion energy	379.701978

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2602	2368	0.00
2	A_g	1806	1643	0.00
3	A_g	662	602	0.00
4	A_g	577	525	0.00
5	A_g	136	123	0.00
6	A_u	519	473	0.00
7	A_u	87	79	0.00
8	B_1g	422	384	0.00
9	B_1u	2615	2380	0.46
10	B_1u	1032	939	10.85
11	B_1u	652	593	6.31
12	B_1u	165	150	16.85
13	B_2g	817	743	0.00
14	B_2g	297	270	0.00
15	B_2u	2608	2374	7.56
16	B_2u	1220	1110	51.55
17	B_2u	496	452	0.33
18	B_2u	120	110	5.33
19	B_3g	2606	2372	0.00
20	B_3g	1390	1265	0.00
21	B_3g	562	512	0.00
22	B_3g	283	257	0.00
23	B_3u	657	598	3.27
24	B_3u	170	155	35.53

Atom	y (Å)	z (Å)
C1	0.000	0.665
C2	0.000	-0.665
C3	1.221	1.423
C4	-1.221	1.423
C5	1.221	-1.423
C6	-1.221	-1.423
N7	2.166	2.033
N8	-2.166	2.033
N9	2.166	-2.033
N10	-2.166	-2.033

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3302	1.4368	1.4368	2.4185	2.4185	2.5621	2.5621	3.4602	3.4602
C2	1.3302		2.4185	2.4185	1.4368	1.4368	3.4602	3.4602	2.5621	2.5621
C3	1.4368	2.4185		2.4416	2.8453	3.7493	1.1254	3.4417	3.5827	4.8389
C4	1.4368	2.4185	2.4416		3.7493	2.8453	3.4417	1.1254	4.8389	3.5827
C5	2.4185	1.4368	2.8453	3.7493		2.4416	3.5827	4.8389	1.1254	3.4417
C6	2.4185	1.4368	3.7493	2.8453	2.4416		4.8389	3.5827	3.4417	1.1254
N7	2.5621	3.4602	1.1254	3.4417	3.5827	4.8389		4.3327	4.0661	5.9418
N8	2.5621	3.4602	3.4417	1.1254	4.8389	3.5827	4.3327		5.9418	4.0661
N9	3.4602	2.5621	3.5827	4.8389	1.1254	3.4417	4.0661	5.9418		4.3327
N10	3.4602	2.5621	4.8389	3.5827	3.4417	1.1254	5.9418	4.0661	4.3327

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.820	C1	C2	C6	121.820
C1	C3	N7	178.975	C1	C4	N8	178.975
C2	C1	C3	121.820	C2	C1	C4	121.820
C2	C5	N9	178.975	C2	C6	N10	178.975
C3	C1	C4	116.360	C5	C2	C6	116.360

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: HF/cc-pVTZ

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	0.101
2	C	0.101
3	C	-0.012
4	C	-0.012
5	C	-0.012
6	C	-0.012
7	N	-0.039
8	N	-0.039
9	N	-0.039
10	N	-0.039

<r²>	377.969
(<r²>)^1/2	19.441

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: HF/cc-pVTZ

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)