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	hartrees
Energy at 0K	-447.383142
Energy at 298.15K	-447.381331
HF Energy	-447.383142
Nuclear repulsion energy	375.532375

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2246	2212	0.00
2	A_g	1515	1492	0.00
3	A_g	598	589	0.00
4	A_g	528	520	0.00
5	A_g	115	113	0.00
6	A_u	450	443	0.00
7	A_u	68	67	0.00
8	B_1g	365	359	0.00
9	B_1u	2275	2240	10.66
10	B_1u	964	949	7.25
11	B_1u	585	576	1.92
12	B_1u	141	139	11.93
13	B_2g	696	686	0.00
14	B_2g	254	250	0.00
15	B_2u	2250	2215	40.00
16	B_2u	1140	1123	23.45
17	B_2u	430	423	0.00
18	B_2u	103	102	3.33
19	B_3g	2244	2209	0.00
20	B_3g	1270	1250	0.00
21	B_3g	512	505	0.00
22	B_3g	244	241	0.00
23	B_3u	570	561	2.50
24	B_3u	143	141	26.41

Atom	y (Å)	z (Å)
C1	0.000	0.689
C2	0.000	-0.689
C3	1.215	1.429
C4	-1.215	1.429
C5	1.215	-1.429
C6	-1.215	-1.429
N7	2.200	2.046
N8	-2.200	2.046
N9	2.200	-2.046
N10	-2.200	-2.046

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3774	1.4232	1.4232	2.4418	2.4418	2.5851	2.5851	3.5098	3.5098
C2	1.3774		2.4418	2.4418	1.4232	1.4232	3.5098	3.5098	2.5851	2.5851
C3	1.4232	2.4418		2.4310	2.8581	3.7521	1.1620	3.4709	3.6118	4.8726
C4	1.4232	2.4418	2.4310		3.7521	2.8581	3.4709	1.1620	4.8726	3.6118
C5	2.4418	1.4232	2.8581	3.7521		2.4310	3.6118	4.8726	1.1620	3.4709
C6	2.4418	1.4232	3.7521	2.8581	2.4310		4.8726	3.6118	3.4709	1.1620
N7	2.5851	3.5098	1.1620	3.4709	3.6118	4.8726		4.4003	4.0918	6.0088
N8	2.5851	3.5098	3.4709	1.1620	4.8726	3.6118	4.4003		6.0088	4.0918
N9	3.5098	2.5851	3.6118	4.8726	1.1620	3.4709	4.0918	6.0088		4.4003
N10	3.5098	2.5851	4.8726	3.6118	3.4709	1.1620	6.0088	4.0918	4.4003

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.345	C1	C2	C6	121.345
C1	C3	N7	179.280	C1	C4	N8	179.280
C2	C1	C3	121.345	C2	C1	C4	121.345
C2	C5	N9	179.280	C2	C6	N10	179.280
C3	C1	C4	117.310	C5	C2	C6	117.310

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: B97D3/aug-cc-pVTZ

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	0.868
2	C	0.868
3	C	0.224
4	C	0.224
5	C	0.224
6	C	0.224
7	N	-0.658
8	N	-0.658
9	N	-0.658
10	N	-0.658

<r²>	382.795
(<r²>)^1/2	19.565

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)