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	hartrees
Energy at 0K	-447.452497
Energy at 298.15K	-447.450782
HF Energy	-447.452497
Nuclear repulsion energy	373.245844

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2229	2217	0.00
2	A_g	1491	1483	0.00
3	A_g	593	589	0.00
4	A_g	519	516	0.00
5	A_g	117	116	0.00
6	A_u	472	469	0.00
7	A_u	73	73	0.00
8	B_1g	390	388	0.00
9	B_1u	2257	2244	11.54
10	B_1u	952	947	7.19
11	B_1u	582	579	1.51
12	B_1u	145	144	10.98
13	B_2g	738	734	0.00
14	B_2g	271	270	0.00
15	B_2u	2230	2218	35.63
16	B_2u	1123	1117	22.15
17	B_2u	428	426	0.00
18	B_2u	103	102	3.53
19	B_3g	2224	2212	0.00
20	B_3g	1248	1241	0.00
21	B_3g	509	506	0.00
22	B_3g	250	249	0.00
23	B_3u	599	596	3.12
24	B_3u	154	154	25.76

Atom	y (Å)	z (Å)
C1	0.000	0.687
C2	0.000	-0.687
C3	1.218	1.446
C4	-1.218	1.446
C5	1.218	-1.446
C6	-1.218	-1.446
N7	2.195	2.081
N8	-2.195	2.081
N9	2.195	-2.081
N10	-2.195	-2.081

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3730	1.4358	1.4358	2.4562	2.4562	2.6005	2.6005	3.5323	3.5323
C2	1.3730		2.4562	2.4562	1.4358	1.4358	3.5323	3.5323	2.6005	2.6005
C3	1.4358	2.4562		2.4367	2.8925	3.7820	1.1648	3.4717	3.6601	4.9084
C4	1.4358	2.4562	2.4367		3.7820	2.8925	3.4717	1.1648	4.9084	3.6601
C5	2.4562	1.4358	2.8925	3.7820		2.4367	3.6601	4.9084	1.1648	3.4717
C6	2.4562	1.4358	3.7820	2.8925	2.4367		4.9084	3.6601	3.4717	1.1648
N7	2.6005	3.5323	1.1648	3.4717	3.6601	4.9084		4.3897	4.1623	6.0493
N8	2.6005	3.5323	3.4717	1.1648	4.9084	3.6601	4.3897		6.0493	4.1623
N9	3.5323	2.6005	3.6601	4.9084	1.1648	3.4717	4.1623	6.0493		4.3897
N10	3.5323	2.6005	4.9084	3.6601	3.4717	1.1648	6.0493	4.1623	4.3897

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.947	C1	C2	C6	121.947
C1	C3	N7	178.916	C1	C4	N8	178.916
C2	C1	C3	121.947	C2	C1	C4	121.947
C2	C5	N9	178.916	C2	C6	N10	178.916
C3	C1	C4	116.107	C5	C2	C6	116.107

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: BLYP/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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Number	Element	Mulliken
1	C	0.073
2	C	0.073
3	C	0.275
4	C	0.275
5	C	0.275
6	C	0.275
7	N	-0.312
8	N	-0.312
9	N	-0.312
10	N	-0.312

<r²>	386.390
(<r²>)^1/2	19.657

All results from a given calculation for C6N4 (Tetracyanoethylene)

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

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)