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	hartrees
Energy at 0K	-71.304262
Energy at 298.15K	-71.303195
HF Energy	-71.304262
Nuclear repulsion energy	174.099405

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2526	2277	0.00
2	A_g	1815	1636	0.00
3	A_g	658	593	0.00
4	A_g	578	521	0.00
5	A_g	137	124	0.00
6	A_u	532	479	0.00
7	A_u	87	79	0.00
8	B_1g	437	394	0.00
9	B_1u	2538	2288	8.44
10	B_1u	1039	936	28.30
11	B_1u	654	589	0.91
12	B_1u	167	151	12.84
13	B_2g	839	756	0.00
14	B_2g	299	269	0.00
15	B_2u	2539	2289	4.56
16	B_2u	1248	1125	80.45
17	B_2u	501	452	0.05
18	B_2u	120	108	3.97
19	B_3g	2535	2285	0.00
20	B_3g	1405	1266	0.00
21	B_3g	569	513	0.00
22	B_3g	295	266	0.00
23	B_3u	670	604	0.08
24	B_3u	172	155	27.00

Atom	y (Å)	z (Å)
C1	0.000	0.685
C2	0.000	-0.685
C3	1.237	1.455
C4	-1.237	1.455
C5	1.237	-1.455
C6	-1.237	-1.455
N7	2.216	2.077
N8	-2.216	2.077
N9	2.216	-2.077
N10	-2.216	-2.077

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3692	1.4573	1.4573	2.4715	2.4715	2.6175	2.6175	3.5411	3.5411
C2	1.3692		2.4715	2.4715	1.4573	1.4573	3.5411	3.5411	2.6175	2.6175
C3	1.4573	2.4715		2.4740	2.9102	3.8196	1.1602	3.5088	3.6655	4.9398
C4	1.4573	2.4715	2.4740		3.8196	2.9102	3.5088	1.1602	4.9398	3.6655
C5	2.4715	1.4573	2.9102	3.8196		2.4740	3.6655	4.9398	1.1602	3.5088
C6	2.4715	1.4573	3.8196	2.9102	2.4740		4.9398	3.6655	3.5088	1.1602
N7	2.6175	3.5411	1.1602	3.5088	3.6655	4.9398		4.4325	4.1544	6.0750
N8	2.6175	3.5411	3.5088	1.1602	4.9398	3.6655	4.4325		6.0750	4.1544
N9	3.5411	2.6175	3.6655	4.9398	1.1602	3.5088	4.1544	6.0750		4.4325
N10	3.5411	2.6175	4.9398	3.6655	3.5088	1.1602	6.0750	4.1544	4.4325

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.916	C1	C2	C6	121.916
C1	C3	N7	179.488	C1	C4	N8	179.488
C2	C1	C3	121.916	C2	C1	C4	121.916
C2	C5	N9	179.488	C2	C6	N10	179.488
C3	C1	C4	116.167	C5	C2	C6	116.167

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: HF/CEP-31G

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	0.056
2	C	0.056
3	C	-0.504
4	C	-0.504
5	C	-0.504
6	C	-0.504
7	N	0.476
8	N	0.476
9	N	0.476
10	N	0.476

<r²>	287.741
(<r²>)^1/2	16.963

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: HF/CEP-31G

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)