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	hartrees
Energy at 0K	-447.357287
Energy at 298.15K	-447.355622
HF Energy	-447.357287
Nuclear repulsion energy	376.187885

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2383	2262	0.00
2	A_g	1629	1547	0.00
3	A_g	614	583	0.00
4	A_g	540	512	0.00
5	A_g	117	111	0.00
6	A_u	478	454	0.00
7	A_u	77	73	0.00
8	B_1g	391	371	0.00
9	B_1u	2407	2285	5.48
10	B_1u	991	941	9.05
11	B_1u	599	568	2.13
12	B_1u	146	138	11.32
13	B_2g	738	701	0.00
14	B_2g	267	253	0.00
15	B_2u	2390	2269	30.48
16	B_2u	1191	1131	34.53
17	B_2u	437	415	0.00
18	B_2u	102	97	3.52
19	B_3g	2386	2265	0.00
20	B_3g	1324	1257	0.00
21	B_3g	522	496	0.00
22	B_3g	253	240	0.00
23	B_3u	606	575	3.67
24	B_3u	154	146	26.05

Atom	y (Å)	z (Å)
C1	0.000	0.679
C2	0.000	-0.679
C3	1.215	1.431
C4	-1.215	1.431
C5	1.215	-1.431
C6	-1.215	-1.431
N7	2.188	2.057
N8	-2.188	2.057
N9	2.188	-2.057
N10	-2.188	-2.057

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3579	1.4290	1.4290	2.4349	2.4349	2.5859	2.5859	3.5035	3.5035
C2	1.3579		2.4349	2.4349	1.4290	1.4290	3.5035	3.5035	2.5859	2.5859
C3	1.4290	2.4349		2.4303	2.8620	3.7547	1.1570	3.4602	3.6215	4.8734
C4	1.4290	2.4349	2.4303		3.7547	2.8620	3.4602	1.1570	4.8734	3.6215
C5	2.4349	1.4290	2.8620	3.7547		2.4303	3.6215	4.8734	1.1570	3.4602
C6	2.4349	1.4290	3.7547	2.8620	2.4303		4.8734	3.6215	3.4602	1.1570
N7	2.5859	3.5035	1.1570	3.4602	3.6215	4.8734		4.3758	4.1148	6.0066
N8	2.5859	3.5035	3.4602	1.1570	4.8734	3.6215	4.3758		6.0066	4.1148
N9	3.5035	2.5859	3.6215	4.8734	1.1570	3.4602	4.1148	6.0066		4.3758
N10	3.5035	2.5859	4.8734	3.6215	3.4602	1.1570	6.0066	4.1148	4.3758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.753	C1	C2	C6	121.753
C1	C3	N7	178.974	C1	C4	N8	178.974
C2	C1	C3	121.753	C2	C1	C4	121.753
C2	C5	N9	178.974	C2	C6	N10	178.974
C3	C1	C4	116.494	C5	C2	C6	116.494

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: B1B95/6-31G*

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	0.160
2	C	0.160
3	C	0.325
4	C	0.325
5	C	0.325
6	C	0.325
7	N	-0.405
8	N	-0.405
9	N	-0.405
10	N	-0.405

<r²>	380.830
(<r²>)^1/2	19.515

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: B1B95/6-31G*

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)