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	hartrees
Energy at 0K	-73.350640
Energy at 298.15K	-73.348783
HF Energy	-73.350640
Nuclear repulsion energy	172.651965

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2330	2250	0.00
2	A_g	1595	1541	0.00
3	A_g	597	577	0.00
4	A_g	522	504	0.00
5	A_g	113	109	0.00
6	A_u	456	441	0.00
7	A_u	76	73	0.00
8	B_1g	372	359	0.00
9	B_1u	2354	2273	1.87
10	B_1u	964	931	15.96
11	B_1u	580	560	0.39
12	B_1u	139	134	9.29
13	B_2g	725	700	0.00
14	B_2g	261	252	0.00
15	B_2u	2336	2256	19.18
16	B_2u	1164	1124	42.43
17	B_2u	419	404	0.20
18	B_2u	100	97	3.12
19	B_3g	2332	2252	0.00
20	B_3g	1286	1242	0.00
21	B_3g	502	485	0.00
22	B_3g	243	234	0.00
23	B_3u	576	556	0.29
24	B_3u	149	144	21.44

Atom	y (Å)	z (Å)
C1	0.000	0.695
C2	0.000	-0.695
C3	1.236	1.463
C4	-1.236	1.463
C5	1.236	-1.463
C6	-1.236	-1.463
N7	2.226	2.100
N8	-2.226	2.100
N9	2.226	-2.100
N10	-2.226	-2.100

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3893	1.4550	1.4550	2.4863	2.4863	2.6324	2.6324	3.5727	3.5727
C2	1.3893		2.4863	2.4863	1.4550	1.4550	3.5727	3.5727	2.6324	2.6324
C3	1.4550	2.4863		2.4713	2.9258	3.8298	1.1775	3.5197	3.6978	4.9675
C4	1.4550	2.4863	2.4713		3.8298	2.9258	3.5197	1.1775	4.9675	3.6978
C5	2.4863	1.4550	2.9258	3.8298		2.4713	3.6978	4.9675	1.1775	3.5197
C6	2.4863	1.4550	3.8298	2.9258	2.4713		4.9675	3.6978	3.5197	1.1775
N7	2.6324	3.5727	1.1775	3.5197	3.6978	4.9675		4.4520	4.1996	6.1202
N8	2.6324	3.5727	3.5197	1.1775	4.9675	3.6978	4.4520		6.1202	4.1996
N9	3.5727	2.6324	3.6978	4.9675	1.1775	3.5197	4.1996	6.1202		4.4520
N10	3.5727	2.6324	4.9675	3.6978	3.5197	1.1775	6.1202	4.1996	4.4520

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.870	C1	C2	C6	121.870
C1	C3	N7	179.125	C1	C4	N8	179.125
C2	C1	C3	121.870	C2	C1	C4	121.870
C2	C5	N9	179.125	C2	C6	N10	179.125
C3	C1	C4	116.259	C5	C2	C6	116.259

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: B3LYP/CEP-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	0.178
2	C	0.178
3	C	-0.549
4	C	-0.549
5	C	-0.549
6	C	-0.549
7	N	0.460
8	N	0.460
9	N	0.460
10	N	0.460

<r²>	288.746
(<r²>)^1/2	16.993

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)