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	hartrees
Energy at 0K	-447.486234
Energy at 298.15K	-447.484734
HF Energy	-447.486234
Nuclear repulsion energy	377.497885

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2399	2292	0.00
2	A_g	1651	1577	0.00
3	A_g	618	590	0.00
4	A_g	549	525	0.00
5	A_g	124	119	0.00
6	A_u	478	457	0.00
7	A_u	80	77	0.00
8	B_1g	388	370	0.00
9	B_1u	2419	2310	3.32
10	B_1u	987	943	10.93
11	B_1u	609	582	2.27
12	B_1u	154	147	11.89
13	B_2g	759	725	0.00
14	B_2g	268	256	0.00
15	B_2u	2404	2296	28.23
16	B_2u	1173	1120	38.74
17	B_2u	456	436	0.00
18	B_2u	111	106	3.60
19	B_3g	2403	2295	0.00
20	B_3g	1316	1257	0.00
21	B_3g	531	507	0.00
22	B_3g	262	250	0.00
23	B_3u	605	577	1.21
24	B_3u	156	149	27.62

Atom	y (Å)	z (Å)
C1	0.000	0.674
C2	0.000	-0.674
C3	1.216	1.427
C4	-1.216	1.427
C5	1.216	-1.427
C6	-1.216	-1.427
N7	2.186	2.040
N8	-2.186	2.040
N9	2.186	-2.040
N10	-2.186	-2.040

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3489	1.4305	1.4305	2.4284	2.4284	2.5776	2.5776	3.4854	3.4854
C2	1.3489		2.4284	2.4284	1.4305	1.4305	3.4854	3.4854	2.5776	2.5776
C3	1.4305	2.4284		2.4326	2.8549	3.7507	1.1471	3.4571	3.6007	4.8580
C4	1.4305	2.4284	2.4326		3.7507	2.8549	3.4571	1.1471	4.8580	3.6007
C5	2.4284	1.4305	2.8549	3.7507		2.4326	3.6007	4.8580	1.1471	3.4571
C6	2.4284	1.4305	3.7507	2.8549	2.4326		4.8580	3.6007	3.4571	1.1471
N7	2.5776	3.4854	1.1471	3.4571	3.6007	4.8580		4.3721	4.0804	5.9804
N8	2.5776	3.4854	3.4571	1.1471	4.8580	3.6007	4.3721		5.9804	4.0804
N9	3.4854	2.5776	3.6007	4.8580	1.1471	3.4571	4.0804	5.9804		4.3721
N10	3.4854	2.5776	4.8580	3.6007	3.4571	1.1471	5.9804	4.0804	4.3721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.761	C1	C2	C6	121.761
C1	C3	N7	179.472	C1	C4	N8	179.472
C2	C1	C3	121.761	C2	C1	C4	121.761
C2	C5	N9	179.472	C2	C6	N10	179.472
C3	C1	C4	116.479	C5	C2	C6	116.479

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: wB97X-D/TZVP

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	0.051
2	C	0.051
3	C	-0.004
4	C	-0.004
5	C	-0.004
6	C	-0.004
7	N	-0.022
8	N	-0.022
9	N	-0.022
10	N	-0.022

<r²>	379.740
(<r²>)^1/2	19.487

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: wB97X-D/TZVP

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)