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	hartrees
Energy at 0K	-444.918529
Energy at 298.15K	-444.917374
HF Energy	-444.918529
Nuclear repulsion energy	378.090471

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2623	2357	0.00
2	A_g	1818	1634	0.00
3	A_g	661	594	0.00
4	A_g	580	522	0.00
5	A_g	135	121	0.00
6	A_u	522	469	0.00
7	A_u	86	78	0.00
8	B_1g	426	383	0.00
9	B_1u	2636	2368	0.55
10	B_1u	1040	934	12.77
11	B_1u	650	584	5.12
12	B_1u	164	148	15.77
13	B_2g	818	735	0.00
14	B_2g	294	264	0.00
15	B_2u	2630	2363	7.72
16	B_2u	1234	1109	59.07
17	B_2u	495	444	0.17
18	B_2u	120	108	5.11
19	B_3g	2627	2361	0.00
20	B_3g	1403	1261	0.00
21	B_3g	562	505	0.00
22	B_3g	282	254	0.00
23	B_3u	664	596	3.14
24	B_3u	170	153	34.68

Atom	y (Å)	z (Å)
C1	0.000	0.668
C2	0.000	-0.668
C3	1.224	1.428
C4	-1.224	1.428
C5	1.224	-1.428
C6	-1.224	-1.428
N7	2.179	2.040
N8	-2.179	2.040
N9	2.179	-2.040
N10	-2.179	-2.040

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3367	1.4407	1.4407	2.4276	2.4276	2.5746	2.5746	3.4761	3.4761
C2	1.3367		2.4276	2.4276	1.4407	1.4407	3.4761	3.4761	2.5746	2.5746
C3	1.4407	2.4276		2.4482	2.8562	3.7618	1.1340	3.4574	3.5973	4.8588
C4	1.4407	2.4276	2.4482		3.7618	2.8562	3.4574	1.1340	4.8588	3.5973
C5	2.4276	1.4407	2.8562	3.7618		2.4482	3.5973	4.8588	1.1340	3.4574
C6	2.4276	1.4407	3.7618	2.8562	2.4482		4.8588	3.5973	3.4574	1.1340
N7	2.5746	3.4761	1.1340	3.4574	3.5973	4.8588		4.3573	4.0805	5.9696
N8	2.5746	3.4761	3.4574	1.1340	4.8588	3.5973	4.3573		5.9696	4.0805
N9	3.4761	2.5746	3.5973	4.8588	1.1340	3.4574	4.0805	5.9696		4.3573
N10	3.4761	2.5746	4.8588	3.5973	3.4574	1.1340	5.9696	4.0805	4.3573

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.826	C1	C2	C6	121.826
C1	C3	N7	179.152	C1	C4	N8	179.152
C2	C1	C3	121.826	C2	C1	C4	121.826
C2	C5	N9	179.152	C2	C6	N10	179.152
C3	C1	C4	116.348	C5	C2	C6	116.348

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: HF/6-31G*

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	0.114
2	C	0.114
3	C	0.322
4	C	0.322
5	C	0.322
6	C	0.322
7	N	-0.380
8	N	-0.380
9	N	-0.380
10	N	-0.380

<r²>	380.344
(<r²>)^1/2	19.502

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: HF/6-31G*

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)