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	hartrees
Energy at 0K	-447.396095
Energy at 298.15K	-447.394485
HF Energy	-447.396095
Nuclear repulsion energy	375.946724

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2375	2283	0.00
2	A_g	1637	1574	0.00
3	A_g	616	592	0.00
4	A_g	541	520	0.00
5	A_g	117	113	0.00
6	A_u	473	455	0.00
7	A_u	77	74	0.00
8	B_1g	387	372	0.00
9	B_1u	2400	2306	5.19
10	B_1u	994	955	10.38
11	B_1u	600	577	1.81
12	B_1u	147	141	10.17
13	B_2g	731	703	0.00
14	B_2g	268	257	0.00
15	B_2u	2383	2291	28.80
16	B_2u	1196	1149	34.65
17	B_2u	440	423	0.02
18	B_2u	102	98	3.31
19	B_3g	2380	2288	0.00
20	B_3g	1326	1274	0.00
21	B_3g	525	505	0.00
22	B_3g	254	245	0.00
23	B_3u	597	574	2.21
24	B_3u	153	147	22.81

Atom	y (Å)	z (Å)
C1	0.000	0.680
C2	0.000	-0.680
C3	1.215	1.432
C4	-1.215	1.432
C5	1.215	-1.432
C6	-1.215	-1.432
N7	2.189	2.058
N8	-2.189	2.058
N9	2.189	-2.058
N10	-2.189	-2.058

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3591	1.4297	1.4297	2.4366	2.4366	2.5871	2.5871	3.5053	3.5053
C2	1.3591		2.4366	2.4366	1.4297	1.4297	3.5053	3.5053	2.5871	2.5871
C3	1.4297	2.4366		2.4310	2.8644	3.7569	1.1575	3.4617	3.6236	4.8759
C4	1.4297	2.4366	2.4310		3.7569	2.8644	3.4617	1.1575	4.8759	3.6236
C5	2.4366	1.4297	2.8644	3.7569		2.4310	3.6236	4.8759	1.1575	3.4617
C6	2.4366	1.4297	3.7569	2.8644	2.4310		4.8759	3.6236	3.4617	1.1575
N7	2.5871	3.5053	1.1575	3.4617	3.6236	4.8759		4.3784	4.1163	6.0095
N8	2.5871	3.5053	3.4617	1.1575	4.8759	3.6236	4.3784		6.0095	4.1163
N9	3.5053	2.5871	3.6236	4.8759	1.1575	3.4617	4.1163	6.0095		4.3784
N10	3.5053	2.5871	4.8759	3.6236	3.4617	1.1575	6.0095	4.1163	4.3784

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.768	C1	C2	C6	121.768
C1	C3	N7	179.034	C1	C4	N8	179.034
C2	C1	C3	121.768	C2	C1	C4	121.768
C2	C5	N9	179.034	C2	C6	N10	179.034
C3	C1	C4	116.464	C5	C2	C6	116.464

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: B1B95/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	0.105
2	C	0.105
3	C	-0.002
4	C	-0.002
5	C	-0.002
6	C	-0.002
7	N	-0.050
8	N	-0.050
9	N	-0.050
10	N	-0.050

<r²>	381.170
(<r²>)^1/2	19.524

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)