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	hartrees
Energy at 0K	-442.429472
Energy at 298.15K	-442.428934
HF Energy	-442.429472
Nuclear repulsion energy	379.896110

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2600	2355	0.00
2	A_g	1790	1621	0.00
3	A_g	694	629	0.00
4	A_g	593	537	0.00
5	A_g	147	133	0.00
6	A_u	631	571	0.00
7	A_u	94	85	0.00
8	B_1g	530	480	0.00
9	B_1u	2613	2366	0.02
10	B_1u	1062	962	18.14
11	B_1u	684	620	2.67
12	B_1u	186	168	11.17
13	B_2g	1004	909	0.00
14	B_2g	340	308	0.00
15	B_2u	2606	2360	14.71
16	B_2u	1222	1106	58.88
17	B_2u	554	502	0.24
18	B_2u	127	115	3.91
19	B_3g	2602	2357	0.00
20	B_3g	1397	1265	0.00
21	B_3g	612	554	0.00
22	B_3g	325	294	0.00
23	B_3u	788	714	0.10
24	B_3u	185	168	23.16

Atom	y (Å)	z (Å)
C1	0.000	0.666
C2	0.000	-0.666
C3	1.210	1.415
C4	-1.210	1.415
C5	1.210	-1.415
C6	-1.210	-1.415
N7	2.173	2.023
N8	-2.173	2.023
N9	2.173	-2.023
N10	-2.173	-2.023

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3314	1.4232	1.4232	2.4068	2.4068	2.5619	2.5619	3.4568	3.4568
C2	1.3314		2.4068	2.4068	1.4232	1.4232	3.4568	3.4568	2.5619	2.5619
C3	1.4232	2.4068		2.4204	2.8294	3.7234	1.1387	3.4373	3.5698	4.8231
C4	1.4232	2.4068	2.4204		3.7234	2.8294	3.4373	1.1387	4.8231	3.5698
C5	2.4068	1.4232	2.8294	3.7234		2.4204	3.5698	4.8231	1.1387	3.4373
C6	2.4068	1.4232	3.7234	2.8294	2.4204		4.8231	3.5698	3.4373	1.1387
N7	2.5619	3.4568	1.1387	3.4373	3.5698	4.8231		4.3458	4.0456	5.9374
N8	2.5619	3.4568	3.4373	1.1387	4.8231	3.5698	4.3458		5.9374	4.0456
N9	3.4568	2.5619	3.5698	4.8231	1.1387	3.4373	4.0456	5.9374		4.3458
N10	3.4568	2.5619	4.8231	3.5698	3.4373	1.1387	5.9374	4.0456	4.3458

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.753	C1	C2	C6	121.753
C1	C3	N7	179.472	C1	C4	N8	179.472
C2	C1	C3	121.753	C2	C1	C4	121.753
C2	C5	N9	179.472	C2	C6	N10	179.472
C3	C1	C4	116.494	C5	C2	C6	116.494

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: HF/3-21G

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	0.141
2	C	0.141
3	C	0.355
4	C	0.355
5	C	0.355
6	C	0.355
7	N	-0.425
8	N	-0.425
9	N	-0.425
10	N	-0.425

<r²>	376.644
(<r²>)^1/2	19.407

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: HF/3-21G

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)