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	hartrees
Energy at 0K	-447.355429
Energy at 298.15K	-447.353827
HF Energy	-447.355429
Nuclear repulsion energy	375.732984

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2423	2302	0.00
2	A_g	1676	1593	0.00
3	A_g	614	583	0.00
4	A_g	548	521	0.00
5	A_g	116	110	0.00
6	A_u	483	459	0.00
7	A_u	81	77	0.00
8	B_1g	394	375	0.00
9	B_1u	2442	2321	3.80
10	B_1u	985	936	8.84
11	B_1u	599	569	2.27
12	B_1u	146	139	11.67
13	B_2g	747	710	0.00
14	B_2g	268	255	0.00
15	B_2u	2430	2309	27.66
16	B_2u	1189	1130	37.87
17	B_2u	448	426	0.01
18	B_2u	103	98	3.47
19	B_3g	2427	2307	0.00
20	B_3g	1326	1260	0.00
21	B_3g	522	496	0.00
22	B_3g	252	240	0.00
23	B_3u	610	580	2.98
24	B_3u	155	147	25.34

Atom	y (Å)	z (Å)
C1	0.000	0.677
C2	0.000	-0.677
C3	1.224	1.431
C4	-1.224	1.431
C5	1.224	-1.431
C6	-1.224	-1.431
N7	2.203	2.044
N8	-2.203	2.044
N9	2.203	-2.044
N10	-2.203	-2.044

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3542	1.4375	1.4375	2.4374	2.4374	2.5927	2.5927	3.5013	3.5013
C2	1.3542		2.4374	2.4374	1.4375	1.4375	3.5013	3.5013	2.5927	2.5927
C3	1.4375	2.4374		2.4483	2.8611	3.7657	1.1552	3.4815	3.6102	4.8805
C4	1.4375	2.4374	2.4483		3.7657	2.8611	3.4815	1.1552	4.8805	3.6102
C5	2.4374	1.4375	2.8611	3.7657		2.4483	3.6102	4.8805	1.1552	3.4815
C6	2.4374	1.4375	3.7657	2.8611	2.4483		4.8805	3.6102	3.4815	1.1552
N7	2.5927	3.5013	1.1552	3.4815	3.6102	4.8805		4.4056	4.0889	6.0107
N8	2.5927	3.5013	3.4815	1.1552	4.8805	3.6102	4.4056		6.0107	4.0889
N9	3.5013	2.5927	3.6102	4.8805	1.1552	3.4815	4.0889	6.0107		4.4056
N10	3.5013	2.5927	4.8805	3.6102	3.4815	1.1552	6.0107	4.0889	4.4056

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.613	C1	C2	C6	121.613
C1	C3	N7	179.513	C1	C4	N8	179.513
C2	C1	C3	121.613	C2	C1	C4	121.613
C2	C5	N9	179.513	C2	C6	N10	179.513
C3	C1	C4	116.775	C5	C2	C6	116.775

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: M06-2X/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	0.313
4	C	0.313
5	C	0.313
6	C	0.313
7	N	-0.401
8	N	-0.401
9	N	-0.401
10	N	-0.401

<r²>	381.886
(<r²>)^1/2	19.542

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: M06-2X/6-31G**

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)