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	hartrees
Energy at 0K	-445.067600
Energy at 298.15K	-445.066475
HF Energy	-445.067600
Nuclear repulsion energy	379.710897

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2599	2351	0.00
2	A_g	1804	1632	0.00
3	A_g	662	599	0.00
4	A_g	577	522	0.00
5	A_g	136	123	0.00
6	A_u	519	469	0.00
7	A_u	86	78	0.00
8	B_1g	421	381	0.00
9	B_1u	2612	2363	0.66
10	B_1u	1032	934	10.57
11	B_1u	651	589	7.25
12	B_1u	165	149	17.49
13	B_2g	811	734	0.00
14	B_2g	296	268	0.00
15	B_2u	2606	2357	6.98
16	B_2u	1219	1103	52.35
17	B_2u	498	450	0.49
18	B_2u	121	109	5.42
19	B_3g	2603	2355	0.00
20	B_3g	1389	1257	0.00
21	B_3g	562	508	0.00
22	B_3g	283	256	0.00
23	B_3u	656	593	3.48
24	B_3u	170	154	36.32

Atom	y (Å)	z (Å)
C1	0.000	0.665
C2	0.000	-0.665
C3	1.222	1.424
C4	-1.222	1.424
C5	1.222	-1.424
C6	-1.222	-1.424
N7	2.167	2.034
N8	-2.167	2.034
N9	2.167	-2.034
N10	-2.167	-2.034

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3308	1.4381	1.4381	2.4205	2.4205	2.5631	2.5631	3.4617	3.4617
C2	1.3308		2.4205	2.4205	1.4381	1.4381	3.4617	3.4617	2.5631	2.5631
C3	1.4381	2.4205		2.4431	2.8484	3.7527	1.1251	3.4431	3.5852	4.8417
C4	1.4381	2.4205	2.4431		3.7527	2.8484	3.4431	1.1251	4.8417	3.5852
C5	2.4205	1.4381	2.8484	3.7527		2.4431	3.5852	4.8417	1.1251	3.4431
C6	2.4205	1.4381	3.7527	2.8484	2.4431		4.8417	3.5852	3.4431	1.1251
N7	2.5631	3.4617	1.1251	3.4431	3.5852	4.8417		4.3341	4.0681	5.9442
N8	2.5631	3.4617	3.4431	1.1251	4.8417	3.5852	4.3341		5.9442	4.0681
N9	3.4617	2.5631	3.5852	4.8417	1.1251	3.4431	4.0681	5.9442		4.3341
N10	3.4617	2.5631	4.8417	3.5852	3.4431	1.1251	5.9442	4.0681	4.3341

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.847	C1	C2	C6	121.847
C1	C3	N7	179.025	C1	C4	N8	179.025
C2	C1	C3	121.847	C2	C1	C4	121.847
C2	C5	N9	179.025	C2	C6	N10	179.025
C3	C1	C4	116.305	C5	C2	C6	116.305

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: HF/daug-cc-pVTZ

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	1.304
2	C	1.304
3	C	0.617
4	C	0.617
5	C	0.617
6	C	0.617
7	N	-1.269
8	N	-1.269
9	N	-1.269
10	N	-1.269

<r²>	378.113
(<r²>)^1/2	19.445

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)