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	hartrees
Energy at 0K	-444.874028
Energy at 298.15K	-444.873038
HF Energy	-444.874028
Nuclear repulsion energy	376.334242

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2393	2267	0.00
2	A_g	1650	1563	0.00
3	A_g	643	609	0.00
4	A_g	563	533	0.00
5	A_g	127	120	0.00
6	A_u	591	560	0.00
7	A_u	87	82	0.00
8	B_1g	498	471	0.00
9	B_1u	2411	2284	5.29
10	B_1u	1001	948	11.34
11	B_1u	640	607	0.85
12	B_1u	164	155	8.66
13	B_2g	936	887	0.00
14	B_2g	311	295	0.00
15	B_2u	2401	2274	36.42
16	B_2u	1177	1115	35.38
17	B_2u	506	479	0.32
18	B_2u	107	102	2.90
19	B_3g	2396	2270	0.00
20	B_3g	1321	1251	0.00
21	B_3g	572	541	0.00
22	B_3g	296	281	0.00
23	B_3u	737	698	0.47
24	B_3u	167	158	17.56

Atom	y (Å)	z (Å)
C1	0.000	0.678
C2	0.000	-0.678
C3	1.220	1.417
C4	-1.220	1.417
C5	1.220	-1.417
C6	-1.220	-1.417
N7	2.204	2.034
N8	-2.204	2.034
N9	2.204	-2.034
N10	-2.204	-2.034

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3566	1.4258	1.4258	2.4243	2.4243	2.5870	2.5870	3.4943	3.4943
C2	1.3566		2.4243	2.4243	1.4258	1.4258	3.4943	3.4943	2.5870	2.5870
C3	1.4258	2.4243		2.4393	2.8338	3.7390	1.1612	3.4783	3.5880	4.8604
C4	1.4258	2.4243	2.4393		3.7390	2.8338	3.4783	1.1612	4.8604	3.5880
C5	2.4243	1.4258	2.8338	3.7390		2.4393	3.5880	4.8604	1.1612	3.4783
C6	2.4243	1.4258	3.7390	2.8338	2.4393		4.8604	3.5880	3.4783	1.1612
N7	2.5870	3.4943	1.1612	3.4783	3.5880	4.8604		4.4071	4.0672	5.9970
N8	2.5870	3.4943	3.4783	1.1612	4.8604	3.5880	4.4071		5.9970	4.0672
N9	3.4943	2.5870	3.5880	4.8604	1.1612	3.4783	4.0672	5.9970		4.4071
N10	3.4943	2.5870	4.8604	3.5880	3.4783	1.1612	5.9970	4.0672	4.4071

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.199	C1	C2	C6	121.199
C1	C3	N7	179.120	C1	C4	N8	179.120
C2	C1	C3	121.199	C2	C1	C4	121.199
C2	C5	N9	179.120	C2	C6	N10	179.120
C3	C1	C4	117.602	C5	C2	C6	117.602

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: M06-2X/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	0.112
2	C	0.112
3	C	0.329
4	C	0.329
5	C	0.329
6	C	0.329
7	N	-0.385
8	N	-0.385
9	N	-0.385
10	N	-0.385

<r²>	380.981
(<r²>)^1/2	19.519

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: M06-2X/3-21G*

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)