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	hartrees
Energy at 0K	-73.232138
Energy at 298.15K	-73.230552
HF Energy	-73.232138
Nuclear repulsion energy	172.863572

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2219	2163	0.00
2	A_g	1562	1522	0.00
3	A_g	597	581	0.00
4	A_g	525	511	0.00
5	A_g	120	117	0.00
6	A_u	468	456	0.00
7	A_u	78	76	0.00
8	B_1g	379	370	0.00
9	B_1u	2244	2187	3.52
10	B_1u	957	933	18.47
11	B_1u	592	577	0.02
12	B_1u	150	146	8.61
13	B_2g	812	792	0.00
14	B_2g	270	263	0.00
15	B_2u	2231	2174	34.51
16	B_2u	1137	1108	43.98
17	B_2u	438	427	0.68
18	B_2u	105	103	2.87
19	B_3g	2225	2168	0.00
20	B_3g	1269	1237	0.00
21	B_3g	517	504	0.00
22	B_3g	259	252	0.00
23	B_3u	603	588	0.99
24	B_3u	156	152	21.66

Atom	y (Å)	z (Å)
C1	0.000	0.690
C2	0.000	-0.690
C3	1.229	1.456
C4	-1.229	1.456
C5	1.229	-1.456
C6	-1.229	-1.456
N7	2.220	2.090
N8	-2.220	2.090
N9	2.220	-2.090
N10	-2.220	-2.090

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3804	1.4480	1.4480	2.4731	2.4731	2.6245	2.6245	3.5579	3.5579
C2	1.3804		2.4731	2.4731	1.4480	1.4480	3.5579	3.5579	2.6245	2.6245
C3	1.4480	2.4731		2.4579	2.9120	3.8106	1.1765	3.5067	3.6820	4.9467
C4	1.4480	2.4731	2.4579		3.8106	2.9120	3.5067	1.1765	4.9467	3.6820
C5	2.4731	1.4480	2.9120	3.8106		2.4579	3.6820	4.9467	1.1765	3.5067
C6	2.4731	1.4480	3.8106	2.9120	2.4579		4.9467	3.6820	3.5067	1.1765
N7	2.6245	3.5579	1.1765	3.5067	3.6820	4.9467		4.4399	4.1803	6.0981
N8	2.6245	3.5579	3.5067	1.1765	4.9467	3.6820	4.4399		6.0981	4.1803
N9	3.5579	2.6245	3.6820	4.9467	1.1765	3.5067	4.1803	6.0981		4.4399
N10	3.5579	2.6245	4.9467	3.6820	3.5067	1.1765	6.0981	4.1803	4.4399

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.928	C1	C2	C6	121.928
C1	C3	N7	179.311	C1	C4	N8	179.311
C2	C1	C3	121.928	C2	C1	C4	121.928
C2	C5	N9	179.311	C2	C6	N10	179.311
C3	C1	C4	116.144	C5	C2	C6	116.144

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: B3LYP/CEP-121G

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	0.484
2	C	0.484
3	C	-0.601
4	C	-0.601
5	C	-0.601
6	C	-0.601
7	N	0.359
8	N	0.359
9	N	0.359
10	N	0.359

<r²>	288.787
(<r²>)^1/2	16.994

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)