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	hartrees
Energy at 0K	-447.227532
Energy at 298.15K	-447.225655
HF Energy	-447.227532
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2257	2213	0.00
2	A_g	1520	1490	0.00
3	A_g	597	585	0.00
4	A_g	525	514	0.00
5	A_g	114	111	0.00
6	A_u	456	447	0.00
7	A_u	69	68	0.00
8	B_1g	374	367	0.00
9	B_1u	2285	2240	8.91
10	B_1u	964	945	7.50
11	B_1u	581	569	1.29
12	B_1u	139	137	10.31
13	B_2g	702	688	0.00
14	B_2g	255	250	0.00
15	B_2u	2261	2217	36.36
16	B_2u	1149	1126	24.83
17	B_2u	423	415	0.05
18	B_2u	102	100	3.10
19	B_3g	2255	2211	0.00
20	B_3g	1276	1251	0.00
21	B_3g	508	498	0.00
22	B_3g	243	238	0.00
23	B_3u	581	569	3.96
24	B_3u	144	142	24.29

Atom	y (Å)	z (Å)
C1	0.000	0.693
C2	0.000	-0.693
C3	1.221	1.434
C4	-1.221	1.434
C5	1.221	-1.434
C6	-1.221	-1.434
N7	2.215	2.057
N8	-2.215	2.057
N9	2.215	-2.057
N10	-2.215	-2.057

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3857	1.4282	1.4282	2.4524	2.4524	2.6014	2.6014	3.5311	3.5311
C2	1.3857		2.4524	2.4524	1.4282	1.4282	3.5311	3.5311	2.6014	2.6014
C3	1.4282	2.4524		2.4417	2.8681	3.7667	1.1732	3.4918	3.6301	4.8983
C4	1.4282	2.4524	2.4417		3.7667	2.8681	3.4918	1.1732	4.8983	3.6301
C5	2.4524	1.4282	2.8681	3.7667		2.4417	3.6301	4.8983	1.1732	3.4918
C6	2.4524	1.4282	3.7667	2.8681	2.4417		4.8983	3.6301	3.4918	1.1732
N7	2.6014	3.5311	1.1732	3.4918	3.6301	4.8983		4.4297	4.1146	6.0458
N8	2.6014	3.5311	3.4918	1.1732	4.8983	3.6301	4.4297		6.0458	4.1146
N9	3.5311	2.6014	3.6301	4.8983	1.1732	3.4918	4.1146	6.0458		4.4297
N10	3.5311	2.6014	4.8983	3.6301	3.4918	1.1732	6.0458	4.1146	4.4297

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.799	C1	C2	C6	121.799
C1	C3	N7	179.049	C1	C4	N8	179.049
C2	C1	C3	121.799	C2	C1	C4	121.799
C2	C5	N9	179.049	C2	C6	N10	179.049
C3	C1	C4	116.401	C5	C2	C6	116.401

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: B97D3/6-31G*

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	0.175
2	C	0.175
3	C	0.336
4	C	0.336
5	C	0.336
6	C	0.336
7	N	-0.423
8	N	-0.423
9	N	-0.423
10	N	-0.423

<r²>	385.710
(<r²>)^1/2	19.639

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)