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	hartrees
Energy at 0K	-447.008089
Energy at 298.15K	-447.006478
HF Energy	-447.008089
Nuclear repulsion energy	375.543443

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2370	2264	0.00
2	A_g	1622	1550	0.00
3	A_g	615	587	0.00
4	A_g	540	516	0.00
5	A_g	118	113	0.00
6	A_u	481	459	0.00
7	A_u	77	73	0.00
8	B_1g	390	373	0.00
9	B_1u	2395	2288	4.56
10	B_1u	991	946	10.40
11	B_1u	598	571	1.61
12	B_1u	147	140	11.01
13	B_2g	739	706	0.00
14	B_2g	270	258	0.00
15	B_2u	2377	2271	31.17
16	B_2u	1189	1136	35.43
17	B_2u	440	420	0.00
18	B_2u	105	100	3.48
19	B_3g	2373	2267	0.00
20	B_3g	1322	1263	0.00
21	B_3g	522	498	0.00
22	B_3g	254	243	0.00
23	B_3u	605	578	1.51
24	B_3u	155	148	25.63

Atom	y (Å)	z (Å)
C1	0.000	0.681
C2	0.000	-0.681
C3	1.216	1.435
C4	-1.216	1.435
C5	1.216	-1.435
C6	-1.216	-1.435
N7	2.189	2.064
N8	-2.189	2.064
N9	2.189	-2.064
N10	-2.189	-2.064

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3616	1.4309	1.4309	2.4403	2.4403	2.5895	2.5895	3.5108	3.5108
C2	1.3616		2.4403	2.4403	1.4309	1.4309	3.5108	3.5108	2.5895	2.5895
C3	1.4309	2.4403		2.4321	2.8699	3.7619	1.1587	3.4629	3.6315	4.8823
C4	1.4309	2.4403	2.4321		3.7619	2.8699	3.4629	1.1587	4.8823	3.6315
C5	2.4403	1.4309	2.8699	3.7619		2.4321	3.6315	4.8823	1.1587	3.4629
C6	2.4403	1.4309	3.7619	2.8699	2.4321		4.8823	3.6315	3.4629	1.1587
N7	2.5895	3.5108	1.1587	3.4629	3.6315	4.8823		4.3786	4.1275	6.0173
N8	2.5895	3.5108	3.4629	1.1587	4.8823	3.6315	4.3786		6.0173	4.1275
N9	3.5108	2.5895	3.6315	4.8823	1.1587	3.4629	4.1275	6.0173		4.3786
N10	3.5108	2.5895	4.8823	3.6315	3.4629	1.1587	6.0173	4.1275	4.3786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.805	C1	C2	C6	121.805
C1	C3	N7	178.938	C1	C4	N8	178.938
C2	C1	C3	121.805	C2	C1	C4	121.805
C2	C5	N9	178.938	C2	C6	N10	178.938
C3	C1	C4	116.390	C5	C2	C6	116.390

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: PBE1PBE/6-31+G**

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	1.344
2	C	1.344
3	C	-0.302
4	C	-0.302
5	C	-0.302
6	C	-0.302
7	N	-0.370
8	N	-0.370
9	N	-0.370
10	N	-0.370

<r²>	383.183
(<r²>)^1/2	19.575

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: PBE1PBE/6-31+G**

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)