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	hartrees
Energy at 0K	-444.884588
Energy at 298.15K	-444.883633
HF Energy	-444.884588
Nuclear repulsion energy	377.309401

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2365	2259	0.00
2	A_g	1610	1538	0.00
3	A_g	638	610	0.00
4	A_g	562	536	0.00
5	A_g	132	126	0.00
6	A_u	596	569	0.00
7	A_u	86	82	0.00
8	B_1g	504	481	0.00
9	B_1u	2389	2281	6.33
10	B_1u	1005	960	11.21
11	B_1u	641	612	0.86
12	B_1u	171	163	8.10
13	B_2g	934	892	0.00
14	B_2g	314	300	0.00
15	B_2u	2373	2266	37.93
16	B_2u	1181	1128	32.01
17	B_2u	501	478	0.43
18	B_2u	110	105	2.78
19	B_3g	2367	2261	0.00
20	B_3g	1320	1260	0.00
21	B_3g	576	550	0.00
22	B_3g	299	286	0.00
23	B_3u	740	707	0.78
24	B_3u	169	161	16.79

Atom	y (Å)	z (Å)
C1	0.000	0.676
C2	0.000	-0.676
C3	1.210	1.420
C4	-1.210	1.420
C5	1.210	-1.420
C6	-1.210	-1.420
N7	2.186	2.047
N8	-2.186	2.047
N9	2.186	-2.047
N10	-2.186	-2.047

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3516	1.4209	1.4209	2.4202	2.4202	2.5805	2.5805	3.4917	3.4917
C2	1.3516		2.4202	2.4202	1.4209	1.4209	3.4917	3.4917	2.5805	2.5805
C3	1.4209	2.4202		2.4208	2.8400	3.7317	1.1597	3.4539	3.6015	4.8534
C4	1.4209	2.4202	2.4208		3.7317	2.8400	3.4539	1.1597	4.8534	3.6015
C5	2.4202	1.4209	2.8400	3.7317		2.4208	3.6015	4.8534	1.1597	3.4539
C6	2.4202	1.4209	3.7317	2.8400	2.4208		4.8534	3.6015	3.4539	1.1597
N7	2.5805	3.4917	1.1597	3.4539	3.6015	4.8534		4.3723	4.0936	5.9895
N8	2.5805	3.4917	3.4539	1.1597	4.8534	3.6015	4.3723		5.9895	4.0936
N9	3.4917	2.5805	3.6015	4.8534	1.1597	3.4539	4.0936	5.9895		4.3723
N10	3.4917	2.5805	4.8534	3.6015	3.4539	1.1597	5.9895	4.0936	4.3723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.583	C1	C2	C6	121.583
C1	C3	N7	178.866	C1	C4	N8	178.866
C2	C1	C3	121.583	C2	C1	C4	121.583
C2	C5	N9	178.866	C2	C6	N10	178.866
C3	C1	C4	116.834	C5	C2	C6	116.834

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: B1B95/3-21G*

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	0.117
2	C	0.117
3	C	0.361
4	C	0.361
5	C	0.361
6	C	0.361
7	N	-0.420
8	N	-0.420
9	N	-0.420
10	N	-0.420

<r²>	378.417
(<r²>)^1/2	19.453

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: B1B95/3-21G*

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)