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	hartrees
Energy at 0K	-447.414539
Energy at 298.15K	-447.413016
HF Energy	-447.414539
Nuclear repulsion energy	377.005454

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2370	2263	0.00
2	A_g	1620	1546	0.00
3	A_g	616	589	0.00
4	A_g	546	521	0.00
5	A_g	119	114	0.00
6	A_u	489	467	0.00
7	A_u	78	75	0.00
8	B_1g	402	383	0.00
9	B_1u	2395	2286	6.62
10	B_1u	991	946	7.51
11	B_1u	605	578	3.14
12	B_1u	149	142	12.67
13	B_2g	758	724	0.00
14	B_2g	277	265	0.00
15	B_2u	2376	2268	30.43
16	B_2u	1186	1132	30.92
17	B_2u	450	430	0.02
18	B_2u	104	99	3.88
19	B_3g	2372	2265	0.00
20	B_3g	1316	1257	0.00
21	B_3g	531	507	0.00
22	B_3g	258	246	0.00
23	B_3u	617	589	4.10
24	B_3u	158	151	28.30

Atom	y (Å)	z (Å)
C1	0.000	0.677
C2	0.000	-0.677
C3	1.213	1.429
C4	-1.213	1.429
C5	1.213	-1.429
C6	-1.213	-1.429
N7	2.184	2.050
N8	-2.184	2.050
N9	2.184	-2.050
N10	-2.184	-2.050

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3548	1.4267	1.4267	2.4305	2.4305	2.5793	2.5793	3.4941	3.4941
C2	1.3548		2.4305	2.4305	1.4267	1.4267	3.4941	3.4941	2.5793	2.5793
C3	1.4267	2.4305		2.4255	2.8579	3.7484	1.1527	3.4527	3.6122	4.8621
C4	1.4267	2.4305	2.4255		3.7484	2.8579	3.4527	1.1527	4.8621	3.6122
C5	2.4305	1.4267	2.8579	3.7484		2.4255	3.6122	4.8621	1.1527	3.4527
C6	2.4305	1.4267	3.7484	2.8579	2.4255		4.8621	3.6122	3.4527	1.1527
N7	2.5793	3.4941	1.1527	3.4527	3.6122	4.8621		4.3671	4.1007	5.9906
N8	2.5793	3.4941	3.4527	1.1527	4.8621	3.6122	4.3671		5.9906	4.1007
N9	3.4941	2.5793	3.6122	4.8621	1.1527	3.4527	4.1007	5.9906		4.3671
N10	3.4941	2.5793	4.8621	3.6122	3.4527	1.1527	5.9906	4.1007	4.3671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.786	C1	C2	C6	121.786
C1	C3	N7	179.164	C1	C4	N8	179.164
C2	C1	C3	121.786	C2	C1	C4	121.786
C2	C5	N9	179.164	C2	C6	N10	179.164
C3	C1	C4	116.428	C5	C2	C6	116.428

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.035
2	C	-0.035
3	C	0.325
4	C	0.325
5	C	0.325
6	C	0.325
7	N	-0.308
8	N	-0.308
9	N	-0.308
10	N	-0.308

<r²>	379.425
(<r²>)^1/2	19.479

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)