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	hartrees
Energy at 0K	-446.530593
Energy at 298.15K	-446.528928
HF Energy	-444.945962
Nuclear repulsion energy	375.135280

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2349	2225	0.00
2	A_g	1668	1580	0.00
3	A_g	605	573	0.00
4	A_g	538	510	0.00
5	A_g	118	112	0.00
6	A_u	466	441	0.00
7	A_u	80	76	0.00
8	B_1g	377	358	0.00
9	B_1u	2360	2236	8.38
10	B_1u	969	918	7.60
11	B_1u	592	561	2.18
12	B_1u	147	139	15.22
13	B_2g	733	694	0.00
14	B_2g	263	249	0.00
15	B_2u	2356	2232	36.77
16	B_2u	1169	1108	29.00
17	B_2u	440	417	0.02
18	B_2u	105	99	4.14
19	B_3g	2353	2229	0.00
20	B_3g	1308	1240	0.00
21	B_3g	519	492	0.00
22	B_3g	251	237	0.00
23	B_3u	594	563	2.83
24	B_3u	153	145	29.86

Atom	y (Å)	z (Å)
C1	0.000	0.675
C2	0.000	-0.675
C3	1.226	1.430
C4	-1.226	1.430
C5	1.226	-1.430
C6	-1.226	-1.430
N7	2.206	2.045
N8	-2.206	2.045
N9	2.206	-2.045
N10	-2.206	-2.045

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3503	1.4391	1.4391	2.4355	2.4355	2.5965	2.5965	3.5021	3.5021
C2	1.3503		2.4355	2.4355	1.4391	1.4391	3.5021	3.5021	2.5965	2.5965
C3	1.4391	2.4355		2.4511	2.8590	3.7659	1.1574	3.4860	3.6102	4.8833
C4	1.4391	2.4355	2.4511		3.7659	2.8590	3.4860	1.1574	4.8833	3.6102
C5	2.4355	1.4391	2.8590	3.7659		2.4511	3.6102	4.8833	1.1574	3.4860
C6	2.4355	1.4391	3.7659	2.8590	2.4511		4.8833	3.6102	3.4860	1.1574
N7	2.5965	3.5021	1.1574	3.4860	3.6102	4.8833		4.4114	4.0902	6.0158
N8	2.5965	3.5021	3.4860	1.1574	4.8833	3.6102	4.4114		6.0158	4.0902
N9	3.5021	2.5965	3.6102	4.8833	1.1574	3.4860	4.0902	6.0158		4.4114
N10	3.5021	2.5965	4.8833	3.6102	3.4860	1.1574	6.0158	4.0902	4.4114

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.614	C1	C2	C6	121.614
C1	C3	N7	179.483	C1	C4	N8	179.483
C2	C1	C3	121.614	C2	C1	C4	121.614
C2	C5	N9	179.483	C2	C6	N10	179.483
C3	C1	C4	116.773	C5	C2	C6	116.773

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: QCISD/6-31G(2df,p)

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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All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: QCISD/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)