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	hartrees
Energy at 0K	-447.375761
Energy at 298.15K	-447.374199
HF Energy	-447.375761
Nuclear repulsion energy	373.747101

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2299	2212	0.00
2	A_g	1585	1524	0.00
3	A_g	616	593	0.00
4	A_g	543	523	0.00
5	A_g	122	117	0.00
6	A_u	474	456	0.00
7	A_u	76	73	0.00
8	B_1g	385	370	0.00
9	B_1u	2324	2235	2.57
10	B_1u	989	951	14.34
11	B_1u	606	583	0.32
12	B_1u	152	146	10.03
13	B_2g	813	782	0.00
14	B_2g	262	252	0.00
15	B_2u	2306	2219	26.47
16	B_2u	1171	1126	36.95
17	B_2u	443	426	0.55
18	B_2u	109	105	3.02
19	B_3g	2300	2213	0.00
20	B_3g	1310	1261	0.00
21	B_3g	530	510	0.00
22	B_3g	258	249	0.00
23	B_3u	622	598	0.00
24	B_3u	156	150	23.36

Atom	y (Å)	z (Å)
C1	0.000	0.684
C2	0.000	-0.684
C3	1.217	1.440
C4	-1.217	1.440
C5	1.217	-1.440
C6	-1.217	-1.440
N7	2.204	2.066
N8	-2.204	2.066
N9	2.204	-2.066
N10	-2.204	-2.066

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3687	1.4327	1.4327	2.4482	2.4482	2.6016	2.6016	3.5248	3.5248
C2	1.3687		2.4482	2.4482	1.4327	1.4327	3.5248	3.5248	2.6016	2.6016
C3	1.4327	2.4482		2.4348	2.8795	3.7709	1.1689	3.4786	3.6422	4.8989
C4	1.4327	2.4482	2.4348		3.7709	2.8795	3.4786	1.1689	4.8989	3.6422
C5	2.4482	1.4327	2.8795	3.7709		2.4348	3.6422	4.8989	1.1689	3.4786
C6	2.4482	1.4327	3.7709	2.8795	2.4348		4.8989	3.6422	3.4786	1.1689
N7	2.6016	3.5248	1.1689	3.4786	3.6422	4.8989		4.4086	4.1324	6.0425
N8	2.6016	3.5248	3.4786	1.1689	4.8989	3.6422	4.4086		6.0425	4.1324
N9	3.5248	2.6016	3.6422	4.8989	1.1689	3.4786	4.1324	6.0425		4.4086
N10	3.5248	2.6016	4.8989	3.6422	3.4786	1.1689	6.0425	4.1324	4.4086

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.818	C1	C2	C6	121.818
C1	C3	N7	179.411	C1	C4	N8	179.411
C2	C1	C3	121.818	C2	C1	C4	121.818
C2	C5	N9	179.411	C2	C6	N10	179.411
C3	C1	C4	116.363	C5	C2	C6	116.363

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: B3LYP/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	0.240
2	C	0.240
3	C	0.038
4	C	0.038
5	C	0.038
6	C	0.038
7	N	-0.158
8	N	-0.158
9	N	-0.158
10	N	-0.158

<r²>	385.744
(<r²>)^1/2	19.640

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: B3LYP/6-31G

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)