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	hartrees
Energy at 0K	-444.859977
Energy at 298.15K	-444.859021
HF Energy	-444.859977
Nuclear repulsion energy	376.060493

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2336	2245	0.00
2	A_g	1583	1522	0.00
3	A_g	638	614	0.00
4	A_g	557	536	0.00
5	A_g	133	128	0.00
6	A_u	592	569	0.00
7	A_u	84	80	0.00
8	B_1g	502	482	0.00
9	B_1u	2360	2268	7.39
10	B_1u	1000	961	10.92
11	B_1u	641	616	0.83
12	B_1u	170	164	7.86
13	B_2g	927	891	0.00
14	B_2g	312	300	0.00
15	B_2u	2342	2251	38.79
16	B_2u	1172	1126	29.80
17	B_2u	500	481	0.40
18	B_2u	113	108	2.79
19	B_3g	2336	2245	0.00
20	B_3g	1310	1259	0.00
21	B_3g	572	550	0.00
22	B_3g	299	288	0.00
23	B_3u	737	708	0.90
24	B_3u	167	160	16.77

Atom	y (Å)	z (Å)
C1	0.000	0.679
C2	0.000	-0.679
C3	1.211	1.427
C4	-1.211	1.427
C5	1.211	-1.427
C6	-1.211	-1.427
N7	2.188	2.060
N8	-2.188	2.060
N9	2.188	-2.060
N10	-2.188	-2.060

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3584	1.4239	1.4239	2.4301	2.4301	2.5871	2.5871	3.5059	3.5059
C2	1.3584		2.4301	2.4301	1.4239	1.4239	3.5059	3.5059	2.5871	2.5871
C3	1.4239	2.4301		2.4229	2.8548	3.7444	1.1634	3.4575	3.6218	4.8701
C4	1.4239	2.4301	2.4229		3.7444	2.8548	3.4575	1.1634	4.8701	3.6218
C5	2.4301	1.4239	2.8548	3.7444		2.4229	3.6218	4.8701	1.1634	3.4575
C6	2.4301	1.4239	3.7444	2.8548	2.4229		4.8701	3.6218	3.4575	1.1634
N7	2.5871	3.5059	1.1634	3.4575	3.6218	4.8701		4.3751	4.1209	6.0103
N8	2.5871	3.5059	3.4575	1.1634	4.8701	3.6218	4.3751		6.0103	4.1209
N9	3.5059	2.5871	3.6218	4.8701	1.1634	3.4575	4.1209	6.0103		4.3751
N10	3.5059	2.5871	4.8701	3.6218	3.4575	1.1634	6.0103	4.1209	4.3751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.699	C1	C2	C6	121.699
C1	C3	N7	178.736	C1	C4	N8	178.736
C2	C1	C3	121.699	C2	C1	C4	121.699
C2	C5	N9	178.736	C2	C6	N10	178.736
C3	C1	C4	116.601	C5	C2	C6	116.601

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: B3PW91/3-21G

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	0.124
2	C	0.124
3	C	0.367
4	C	0.367
5	C	0.367
6	C	0.367
7	N	-0.430
8	N	-0.430
9	N	-0.430
10	N	-0.430

<r²>	380.927
(<r²>)^1/2	19.517

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)