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	hartrees
Energy at 0K	-447.383441
Energy at 298.15K	-447.381893
HF Energy	-447.383441
Nuclear repulsion energy	377.450391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2375	2275	0.00
2	A_g	1626	1557	0.00
3	A_g	614	588	0.00
4	A_g	543	520	0.00
5	A_g	117	112	0.00
6	A_u	489	468	0.00
7	A_u	78	75	0.00
8	B_1g	401	384	0.00
9	B_1u	2400	2298	6.48
10	B_1u	989	947	7.32
11	B_1u	602	577	3.11
12	B_1u	148	142	12.75
13	B_2g	758	726	0.00
14	B_2g	276	265	0.00
15	B_2u	2381	2281	30.34
16	B_2u	1186	1136	30.84
17	B_2u	446	427	0.02
18	B_2u	100	96	3.84
19	B_3g	2378	2278	0.00
20	B_3g	1315	1260	0.00
21	B_3g	529	507	0.00
22	B_3g	256	246	0.00
23	B_3u	616	590	4.04
24	B_3u	157	151	28.16

Atom	y (Å)	z (Å)
C1	0.000	0.676
C2	0.000	-0.676
C3	1.212	1.426
C4	-1.212	1.426
C5	1.212	-1.426
C6	-1.212	-1.426
N7	2.184	2.045
N8	-2.184	2.045
N9	2.184	-2.045
N10	-2.184	-2.045

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3521	1.4256	1.4256	2.4266	2.4266	2.5771	2.5771	3.4887	3.4887
C2	1.3521		2.4266	2.4266	1.4256	1.4256	3.4887	3.4887	2.5771	2.5771
C3	1.4256	2.4266		2.4247	2.8519	3.7434	1.1516	3.4519	3.6040	4.8558
C4	1.4256	2.4266	2.4247		3.7434	2.8519	3.4519	1.1516	4.8558	3.6040
C5	2.4266	1.4256	2.8519	3.7434		2.4247	3.6040	4.8558	1.1516	3.4519
C6	2.4266	1.4256	3.7434	2.8519	2.4247		4.8558	3.6040	3.4519	1.1516
N7	2.5771	3.4887	1.1516	3.4519	3.6040	4.8558		4.3673	4.0894	5.9830
N8	2.5771	3.4887	3.4519	1.1516	4.8558	3.6040	4.3673		5.9830	4.0894
N9	3.4887	2.5771	3.6040	4.8558	1.1516	3.4519	4.0894	5.9830		4.3673
N10	3.4887	2.5771	4.8558	3.6040	3.4519	1.1516	5.9830	4.0894	4.3673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.739	C1	C2	C6	121.739
C1	C3	N7	179.241	C1	C4	N8	179.241
C2	C1	C3	121.739	C2	C1	C4	121.739
C2	C5	N9	179.241	C2	C6	N10	179.241
C3	C1	C4	116.522	C5	C2	C6	116.522

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: B1B95/6-31G(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	-0.034
2	C	-0.034
3	C	0.310
4	C	0.310
5	C	0.310
6	C	0.310
7	N	-0.293
8	N	-0.293
9	N	-0.293
10	N	-0.293

<r²>	378.432
(<r²>)^1/2	19.453

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)