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	hartrees
Energy at 0K	-447.427236
Energy at 298.15K	-447.425681
HF Energy	-447.427236
Nuclear repulsion energy	376.676913

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2345	2258	0.00
2	A_g	1598	1539	0.00
3	A_g	616	593	0.00
4	A_g	541	521	0.00
5	A_g	121	116	0.00
6	A_u	478	460	0.00
7	A_u	75	73	0.00
8	B_1g	391	376	0.00
9	B_1u	2370	2283	7.51
10	B_1u	989	952	9.23
11	B_1u	606	583	2.38
12	B_1u	150	145	11.10
13	B_2g	749	721	0.00
14	B_2g	270	260	0.00
15	B_2u	2351	2265	33.76
16	B_2u	1176	1133	32.21
17	B_2u	447	430	0.00
18	B_2u	107	103	3.57
19	B_3g	2347	2260	0.00
20	B_3g	1312	1264	0.00
21	B_3g	526	507	0.00
22	B_3g	259	249	0.00
23	B_3u	605	582	3.09
24	B_3u	154	148	24.69

Atom	y (Å)	z (Å)
C1	0.000	0.680
C2	0.000	-0.680
C3	1.212	1.433
C4	-1.212	1.433
C5	1.212	-1.433
C6	-1.212	-1.433
N7	2.178	2.062
N8	-2.178	2.062
N9	2.178	-2.062
N10	-2.178	-2.062

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3594	1.4270	1.4270	2.4356	2.4356	2.5792	2.5792	3.5011	3.5011
C2	1.3594		2.4356	2.4356	1.4270	1.4270	3.5011	3.5011	2.5792	2.5792
C3	1.4270	2.4356		2.4239	2.8660	3.7536	1.1524	3.4475	3.6257	4.8685
C4	1.4270	2.4356	2.4239		3.7536	2.8660	3.4475	1.1524	4.8685	3.6257
C5	2.4356	1.4270	2.8660	3.7536		2.4239	3.6257	4.8685	1.1524	3.4475
C6	2.4356	1.4270	3.7536	2.8660	2.4239		4.8685	3.6257	3.4475	1.1524
N7	2.5792	3.5011	1.1524	3.4475	3.6257	4.8685		4.3554	4.1234	5.9977
N8	2.5792	3.5011	3.4475	1.1524	4.8685	3.6257	4.3554		5.9977	4.1234
N9	3.5011	2.5792	3.6257	4.8685	1.1524	3.4475	4.1234	5.9977		4.3554
N10	3.5011	2.5792	4.8685	3.6257	3.4475	1.1524	5.9977	4.1234	4.3554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.863	C1	C2	C6	121.863
C1	C3	N7	178.796	C1	C4	N8	178.796
C2	C1	C3	121.863	C2	C1	C4	121.863
C2	C5	N9	178.796	C2	C6	N10	178.796
C3	C1	C4	116.275	C5	C2	C6	116.275

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: B3PW91/6-311G**

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	0.163
2	C	0.163
3	C	0.115
4	C	0.115
5	C	0.115
6	C	0.115
7	N	-0.196
8	N	-0.196
9	N	-0.196
10	N	-0.196

<r²>	380.851
(<r²>)^1/2	19.515

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: B3PW91/6-311G**

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)