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	hartrees
Energy at 0K	-447.156945
Energy at 298.15K	-447.155128
HF Energy	-447.156945
Nuclear repulsion energy	374.732537

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2238	2223	0.00
2	A_g	1512	1501	0.00
3	A_g	597	593	0.00
4	A_g	522	518	0.00
5	A_g	114	113	0.00
6	A_u	452	448	0.00
7	A_u	71	70	0.00
8	B_1g	366	364	0.00
9	B_1u	2266	2251	12.59
10	B_1u	961	954	6.99
11	B_1u	583	579	1.24
12	B_1u	142	141	10.50
13	B_2g	700	695	0.00
14	B_2g	256	255	0.00
15	B_2u	2242	2226	41.41
16	B_2u	1141	1133	20.35
17	B_2u	423	421	0.01
18	B_2u	100	100	3.20
19	B_3g	2236	2221	0.00
20	B_3g	1266	1257	0.00
21	B_3g	509	506	0.00
22	B_3g	244	243	0.00
23	B_3u	570	566	2.25
24	B_3u	146	145	24.33

Atom	y (Å)	z (Å)
C1	0.000	0.684
C2	0.000	-0.684
C3	1.215	1.440
C4	-1.215	1.440
C5	1.215	-1.440
C6	-1.215	-1.440
N7	2.188	2.072
N8	-2.188	2.072
N9	2.188	-2.072
N10	-2.188	-2.072

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3688	1.4303	1.4303	2.4470	2.4470	2.5908	2.5908	3.5191	3.5191
C2	1.3688		2.4470	2.4470	1.4303	1.4303	3.5191	3.5191	2.5908	2.5908
C3	1.4303	2.4470		2.4291	2.8797	3.7674	1.1606	3.4606	3.6442	4.8897
C4	1.4303	2.4470	2.4291		3.7674	2.8797	3.4606	1.1606	4.8897	3.6442
C5	2.4470	1.4303	2.8797	3.7674		2.4291	3.6442	4.8897	1.1606	3.4606
C6	2.4470	1.4303	3.7674	2.8797	2.4291		4.8897	3.6442	3.4606	1.1606
N7	2.5908	3.5191	1.1606	3.4606	3.6442	4.8897		4.3758	4.1438	6.0265
N8	2.5908	3.5191	3.4606	1.1606	4.8897	3.6442	4.3758		6.0265	4.1438
N9	3.5191	2.5908	3.6442	4.8897	1.1606	3.4606	4.1438	6.0265		4.3758
N10	3.5191	2.5908	4.8897	3.6442	3.4606	1.1606	6.0265	4.1438	4.3758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.883	C1	C2	C6	121.883
C1	C3	N7	178.886	C1	C4	N8	178.886
C2	C1	C3	121.883	C2	C1	C4	121.883
C2	C5	N9	178.886	C2	C6	N10	178.886
C3	C1	C4	116.234	C5	C2	C6	116.234

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: PBEPBE/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	0.103
2	C	0.103
3	C	-0.046
4	C	-0.046
5	C	-0.046
6	C	-0.046
7	N	-0.005
8	N	-0.005
9	N	-0.005
10	N	-0.005

<r²>	384.046
(<r²>)^1/2	19.597

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)