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	hartrees
Energy at 0K	-447.181286
Energy at 298.15K	-447.179708
HF Energy	-447.181286
Nuclear repulsion energy	377.730307

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2361	2269	0.00
2	A_g	1613	1550	0.00
3	A_g	617	593	0.00
4	A_g	545	523	0.00
5	A_g	119	114	0.00
6	A_u	474	455	0.00
7	A_u	76	73	0.00
8	B_1g	384	369	0.00
9	B_1u	2386	2293	7.15
10	B_1u	991	953	8.05
11	B_1u	605	582	2.64
12	B_1u	148	142	12.45
13	B_2g	737	709	0.00
14	B_2g	268	258	0.00
15	B_2u	2367	2275	33.08
16	B_2u	1182	1136	29.66
17	B_2u	446	429	0.01
18	B_2u	105	101	3.74
19	B_3g	2363	2271	0.00
20	B_3g	1318	1267	0.00
21	B_3g	528	508	0.00
22	B_3g	255	245	0.00
23	B_3u	597	574	2.77
24	B_3u	153	147	27.48

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	2.050
N8	-2.177	2.050
N9	2.177	-2.050
N10	-2.177	-2.050

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3535	1.4247	1.4247	2.4277	2.4277	2.5734	2.5734	3.4886	3.4886
C2	1.3535		2.4277	2.4277	1.4247	1.4247	3.4886	3.4886	2.5734	2.5734
C3	1.4247	2.4277		2.4220	2.8546	3.7436	1.1488	3.4444	3.6084	4.8543
C4	1.4247	2.4277	2.4220		3.7436	2.8546	3.4444	1.1488	4.8543	3.6084
C5	2.4277	1.4247	2.8546	3.7436		2.4220	3.6084	4.8543	1.1488	3.4444
C6	2.4277	1.4247	3.7436	2.8546	2.4220		4.8543	3.6084	3.4444	1.1488
N7	2.5734	3.4886	1.1488	3.4444	3.6084	4.8543		4.3534	4.0990	5.9795
N8	2.5734	3.4886	3.4444	1.1488	4.8543	3.6084	4.3534		5.9795	4.0990
N9	3.4886	2.5734	3.6084	4.8543	1.1488	3.4444	4.0990	5.9795		4.3534
N10	3.4886	2.5734	4.8543	3.6084	3.4444	1.1488	5.9795	4.0990	4.3534

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.788	C1	C2	C6	121.788
C1	C3	N7	178.993	C1	C4	N8	178.993
C2	C1	C3	121.788	C2	C1	C4	121.788
C2	C5	N9	178.993	C2	C6	N10	178.993
C3	C1	C4	116.425	C5	C2	C6	116.425

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: HSEh1PBE/cc-pVTZ

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	0.098
2	C	0.098
3	C	-0.029
4	C	-0.029
5	C	-0.029
6	C	-0.029
7	N	-0.020
8	N	-0.020
9	N	-0.020
10	N	-0.020

<r²>	378.946
(<r²>)^1/2	19.467

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)