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	hartrees
Energy at 0K	-447.388633
Energy at 298.15K	-447.387027
HF Energy	-447.388633
Nuclear repulsion energy	375.778574

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2378	2263	0.00
2	A_g	1623	1544	0.00
3	A_g	616	586	0.00
4	A_g	543	516	0.00
5	A_g	118	113	0.00
6	A_u	480	457	0.00
7	A_u	77	73	0.00
8	B_1g	393	374	0.00
9	B_1u	2402	2285	5.44
10	B_1u	993	945	9.24
11	B_1u	602	573	2.16
12	B_1u	147	140	11.29
13	B_2g	741	705	0.00
14	B_2g	269	256	0.00
15	B_2u	2384	2269	30.20
16	B_2u	1191	1133	34.44
17	B_2u	442	421	0.00
18	B_2u	105	100	3.58
19	B_3g	2381	2265	0.00
20	B_3g	1325	1261	0.00
21	B_3g	524	498	0.00
22	B_3g	255	243	0.00
23	B_3u	609	579	3.77
24	B_3u	154	147	26.22

Atom	y (Å)	z (Å)
C1	0.000	0.680
C2	0.000	-0.680
C3	1.216	1.434
C4	-1.216	1.434
C5	1.216	-1.434
C6	-1.216	-1.434
N7	2.188	2.063
N8	-2.188	2.063
N9	2.188	-2.063
N10	-2.188	-2.063

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3607	1.4302	1.4302	2.4387	2.4387	2.5880	2.5880	3.5087	3.5087
C2	1.3607		2.4387	2.4387	1.4302	1.4302	3.5087	3.5087	2.5880	2.5880
C3	1.4302	2.4387		2.4312	2.8677	3.7596	1.1580	3.4612	3.6291	4.8795
C4	1.4302	2.4387	2.4312		3.7596	2.8677	3.4612	1.1580	4.8795	3.6291
C5	2.4387	1.4302	2.8677	3.7596		2.4312	3.6291	4.8795	1.1580	3.4612
C6	2.4387	1.4302	3.7596	2.8677	2.4312		4.8795	3.6291	3.4612	1.1580
N7	2.5880	3.5087	1.1580	3.4612	3.6291	4.8795		4.3760	4.1251	6.0138
N8	2.5880	3.5087	3.4612	1.1580	4.8795	3.6291	4.3760		6.0138	4.1251
N9	3.5087	2.5880	3.6291	4.8795	1.1580	3.4612	4.1251	6.0138		4.3760
N10	3.5087	2.5880	4.8795	3.6291	3.4612	1.1580	6.0138	4.1251	4.3760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.794	C1	C2	C6	121.794
C1	C3	N7	178.909	C1	C4	N8	178.909
C2	C1	C3	121.794	C2	C1	C4	121.794
C2	C5	N9	178.909	C2	C6	N10	178.909
C3	C1	C4	116.413	C5	C2	C6	116.413

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: mPW1PW91/6-31G**

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	0.173
2	C	0.173
3	C	0.348
4	C	0.348
5	C	0.348
6	C	0.348
7	N	-0.434
8	N	-0.434
9	N	-0.434
10	N	-0.434

<r²>	381.777
(<r²>)^1/2	19.539

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)