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	hartrees
Energy at 0K	-447.026675
Energy at 298.15K	-447.024830
HF Energy	-447.026675
Nuclear repulsion energy	372.485051

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2241	2216	0.00
2	A_g	1514	1497	0.00
3	A_g	594	588	0.00
4	A_g	516	510	0.00
5	A_g	113	112	0.00
6	A_u	458	453	0.00
7	A_u	71	71	0.00
8	B_1g	374	369	0.00
9	B_1u	2269	2243	9.02
10	B_1u	960	949	8.54
11	B_1u	575	568	0.78
12	B_1u	141	139	9.48
13	B_2g	707	699	0.00
14	B_2g	261	258	0.00
15	B_2u	2246	2220	38.05
16	B_2u	1147	1134	24.39
17	B_2u	417	412	0.04
18	B_2u	101	99	3.04
19	B_3g	2240	2215	0.00
20	B_3g	1269	1254	0.00
21	B_3g	501	496	0.00
22	B_3g	243	240	0.00
23	B_3u	580	574	1.68
24	B_3u	149	147	23.01

Atom	y (Å)	z (Å)
C1	0.000	0.689
C2	0.000	-0.689
C3	1.219	1.447
C4	-1.219	1.447
C5	1.219	-1.447
C6	-1.219	-1.447
N7	2.200	2.086
N8	-2.200	2.086
N9	2.200	-2.086
N10	-2.200	-2.086

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3770	1.4363	1.4363	2.4595	2.4595	2.6066	2.6066	3.5411	3.5411
C2	1.3770		2.4595	2.4595	1.4363	1.4363	3.5411	3.5411	2.6066	2.6066
C3	1.4363	2.4595		2.4389	2.8948	3.7852	1.1705	3.4789	3.6670	4.9173
C4	1.4363	2.4595	2.4389		3.7852	2.8948	3.4789	1.1705	4.9173	3.6670
C5	2.4595	1.4363	2.8948	3.7852		2.4389	3.6670	4.9173	1.1705	3.4789
C6	2.4595	1.4363	3.7852	2.8948	2.4389		4.9173	3.6670	3.4789	1.1705
N7	2.6066	3.5411	1.1705	3.4789	3.6670	4.9173		4.4007	4.1720	6.0640
N8	2.6066	3.5411	3.4789	1.1705	4.9173	3.6670	4.4007		6.0640	4.1720
N9	3.5411	2.6066	3.6670	4.9173	1.1705	3.4789	4.1720	6.0640		4.4007
N10	3.5411	2.6066	4.9173	3.6670	3.4789	1.1705	6.0640	4.1720	4.4007

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.895	C1	C2	C6	121.895
C1	C3	N7	178.829	C1	C4	N8	178.829
C2	C1	C3	121.895	C2	C1	C4	121.895
C2	C5	N9	178.829	C2	C6	N10	178.829
C3	C1	C4	116.211	C5	C2	C6	116.211

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: PBEPBE/6-31+G**

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	1.316
2	C	1.316
3	C	-0.255
4	C	-0.255
5	C	-0.255
6	C	-0.255
7	N	-0.403
8	N	-0.403
9	N	-0.403
10	N	-0.403

<r²>	388.603
(<r²>)^1/2	19.713

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: PBEPBE/6-31+G**

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)