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	hartrees
Energy at 0K	-447.172584
Energy at 298.15K	-447.170786
HF Energy	-447.172584
Nuclear repulsion energy	374.660576

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2238	2211	0.00
2	A_g	1512	1494	0.00
3	A_g	598	591	0.00
4	A_g	523	517	0.00
5	A_g	115	114	0.00
6	A_u	456	450	0.00
7	A_u	72	71	0.00
8	B_1g	370	366	0.00
9	B_1u	2266	2239	12.50
10	B_1u	963	951	7.36
11	B_1u	585	578	1.47
12	B_1u	144	142	10.82
13	B_2g	707	699	0.00
14	B_2g	259	256	0.00
15	B_2u	2242	2215	42.10
16	B_2u	1143	1129	21.68
17	B_2u	427	422	0.00
18	B_2u	101	100	3.28
19	B_3g	2236	2209	0.00
20	B_3g	1268	1252	0.00
21	B_3g	511	505	0.00
22	B_3g	247	244	0.00
23	B_3u	574	567	2.26
24	B_3u	147	146	25.00

Atom	y (Å)	z (Å)
C1	0.000	0.685
C2	0.000	-0.685
C3	1.215	1.440
C4	-1.215	1.440
C5	1.215	-1.440
C6	-1.215	-1.440
N7	2.189	2.072
N8	-2.189	2.072
N9	2.189	-2.072
N10	-2.189	-2.072

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3693	1.4310	1.4310	2.4479	2.4479	2.5914	2.5914	3.5199	3.5199
C2	1.3693		2.4479	2.4479	1.4310	1.4310	3.5199	3.5199	2.5914	2.5914
C3	1.4310	2.4479		2.4305	2.8806	3.7690	1.1605	3.4621	3.6447	4.8912
C4	1.4310	2.4479	2.4305		3.7690	2.8806	3.4621	1.1605	4.8912	3.6447
C5	2.4479	1.4310	2.8806	3.7690		2.4305	3.6447	4.8912	1.1605	3.4621
C6	2.4479	1.4310	3.7690	2.8806	2.4305		4.8912	3.6447	3.4621	1.1605
N7	2.5914	3.5199	1.1605	3.4621	3.6447	4.8912		4.3775	4.1440	6.0279
N8	2.5914	3.5199	3.4621	1.1605	4.8912	3.6447	4.3775		6.0279	4.1440
N9	3.5199	2.5914	3.6447	4.8912	1.1605	3.4621	4.1440	6.0279		4.3775
N10	3.5199	2.5914	4.8912	3.6447	3.4621	1.1605	6.0279	4.1440	4.3775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.873	C1	C2	C6	121.873
C1	C3	N7	178.892	C1	C4	N8	178.892
C2	C1	C3	121.873	C2	C1	C4	121.873
C2	C5	N9	178.892	C2	C6	N10	178.892
C3	C1	C4	116.254	C5	C2	C6	116.254

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: PBEPBE/Def2TZVPP

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	0.276
2	C	0.276
3	C	-0.262
4	C	-0.262
5	C	-0.262
6	C	-0.262
7	N	0.124
8	N	0.124
9	N	0.124
10	N	0.124

<r²>	384.421
(<r²>)^1/2	19.607

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)