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	hartrees
Energy at 0K	-447.460027
Energy at 298.15K	-447.458477
HF Energy	-447.460027
Nuclear repulsion energy	377.720284

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2374	2279	0.00
2	A_g	1627	1562	0.00
3	A_g	617	592	0.00
4	A_g	544	522	0.00
5	A_g	119	114	0.00
6	A_u	481	462	0.00
7	A_u	77	74	0.00
8	B_1g	392	377	0.00
9	B_1u	2398	2302	6.48
10	B_1u	993	953	9.31
11	B_1u	606	582	2.40
12	B_1u	150	144	11.33
13	B_2g	753	723	0.00
14	B_2g	270	259	0.00
15	B_2u	2381	2286	32.78
16	B_2u	1187	1139	33.92
17	B_2u	446	428	0.00
18	B_2u	104	100	3.55
19	B_3g	2377	2282	0.00
20	B_3g	1322	1269	0.00
21	B_3g	529	508	0.00
22	B_3g	258	248	0.00
23	B_3u	607	583	2.73
24	B_3u	154	148	24.74

Atom	y (Å)	z (Å)
C1	0.000	0.677
C2	0.000	-0.677
C3	1.211	1.427
C4	-1.211	1.427
C5	1.211	-1.427
C6	-1.211	-1.427
N7	2.177	2.049
N8	-2.177	2.049
N9	2.177	-2.049
N10	-2.177	-2.049

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3532	1.4246	1.4246	2.4271	2.4271	2.5738	2.5738	3.4886	3.4886
C2	1.3532		2.4271	2.4271	1.4246	1.4246	3.4886	3.4886	2.5738	2.5738
C3	1.4246	2.4271		2.4223	2.8533	3.7429	1.1493	3.4451	3.6076	4.8541
C4	1.4246	2.4271	2.4223		3.7429	2.8533	3.4451	1.1493	4.8541	3.6076
C5	2.4271	1.4246	2.8533	3.7429		2.4223	3.6076	4.8541	1.1493	3.4451
C6	2.4271	1.4246	3.7429	2.8533	2.4223		4.8541	3.6076	3.4451	1.1493
N7	2.5738	3.4886	1.1493	3.4451	3.6076	4.8541		4.3544	4.0984	5.9798
N8	2.5738	3.4886	3.4451	1.1493	4.8541	3.6076	4.3544		5.9798	4.0984
N9	3.4886	2.5738	3.6076	4.8541	1.1493	3.4451	4.0984	5.9798		4.3544
N10	3.4886	2.5738	4.8541	3.6076	3.4451	1.1493	5.9798	4.0984	4.3544

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.770	C1	C2	C6	121.770
C1	C3	N7	178.972	C1	C4	N8	178.972
C2	C1	C3	121.770	C2	C1	C4	121.770
C2	C5	N9	178.972	C2	C6	N10	178.972
C3	C1	C4	116.461	C5	C2	C6	116.461

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: B1B95/6-311G**

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	0.176
2	C	0.176
3	C	0.094
4	C	0.094
5	C	0.094
6	C	0.094
7	N	-0.182
8	N	-0.182
9	N	-0.182
10	N	-0.182

<r²>	378.690
(<r²>)^1/2	19.460

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: B1B95/6-311G**

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)