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	hartrees
Energy at 0K	-447.357576
Energy at 298.15K	-447.355957
HF Energy	-447.357576
Nuclear repulsion energy	374.836072

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2345	2262	0.00
2	A_g	1608	1552	0.00
3	A_g	614	593	0.00
4	A_g	538	519	0.00
5	A_g	119	115	0.00
6	A_u	470	454	0.00
7	A_u	75	73	0.00
8	B_1g	385	372	0.00
9	B_1u	2370	2287	6.13
10	B_1u	989	954	10.45
11	B_1u	599	578	1.71
12	B_1u	148	142	9.90
13	B_2g	727	702	0.00
14	B_2g	267	258	0.00
15	B_2u	2352	2269	29.82
16	B_2u	1184	1143	32.86
17	B_2u	440	425	0.01
18	B_2u	105	101	3.30
19	B_3g	2347	2265	0.00
20	B_3g	1315	1269	0.00
21	B_3g	523	504	0.00
22	B_3g	255	247	0.00
23	B_3u	594	574	2.35
24	B_3u	153	147	22.67

Atom	y (Å)	z (Å)
C1	0.000	0.683
C2	0.000	-0.683
C3	1.217	1.439
C4	-1.217	1.439
C5	1.217	-1.439
C6	-1.217	-1.439
N7	2.191	2.070
N8	-2.191	2.070
N9	2.191	-2.070
N10	-2.191	-2.070

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3654	1.4325	1.4325	2.4455	2.4455	2.5931	2.5931	3.5183	3.5183
C2	1.3654		2.4455	2.4455	1.4325	1.4325	3.5183	3.5183	2.5931	2.5931
C3	1.4325	2.4455		2.4336	2.8772	3.7684	1.1608	3.4654	3.6416	4.8911
C4	1.4325	2.4455	2.4336		3.7684	2.8772	3.4654	1.1608	4.8911	3.6416
C5	2.4455	1.4325	2.8772	3.7684		2.4336	3.6416	4.8911	1.1608	3.4654
C6	2.4455	1.4325	3.7684	2.8772	2.4336		4.8911	3.6416	3.4654	1.1608
N7	2.5931	3.5183	1.1608	3.4654	3.6416	4.8911		4.3811	4.1409	6.0283
N8	2.5931	3.5183	3.4654	1.1608	4.8911	3.6416	4.3811		6.0283	4.1409
N9	3.5183	2.5931	3.6416	4.8911	1.1608	3.4654	4.1409	6.0283		4.3811
N10	3.5183	2.5931	4.8911	3.6416	3.4654	1.1608	6.0283	4.1409	4.3811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.850	C1	C2	C6	121.850
C1	C3	N7	178.871	C1	C4	N8	178.871
C2	C1	C3	121.850	C2	C1	C4	121.850
C2	C5	N9	178.871	C2	C6	N10	178.871
C3	C1	C4	116.301	C5	C2	C6	116.301

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: B3PW91/cc-pVDZ

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	0.116
2	C	0.116
3	C	0.006
4	C	0.006
5	C	0.006
6	C	0.006
7	N	-0.064
8	N	-0.064
9	N	-0.064
10	N	-0.064

<r²>	383.426
(<r²>)^1/2	19.581

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)