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	hartrees
Energy at 0K	-447.423582
Energy at 298.15K	-447.422000
HF Energy	-447.423582
Nuclear repulsion energy	375.505399

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2370	2271	0.00
2	A_g	1630	1562	0.00
3	A_g	618	593	0.00
4	A_g	543	521	0.00
5	A_g	119	114	0.00
6	A_u	474	454	0.00
7	A_u	76	73	0.00
8	B_1g	388	372	0.00
9	B_1u	2394	2294	5.19
10	B_1u	995	954	10.52
11	B_1u	603	578	1.92
12	B_1u	148	142	10.21
13	B_2g	732	702	0.00
14	B_2g	269	258	0.00
15	B_2u	2377	2278	28.55
16	B_2u	1195	1145	34.60
17	B_2u	444	426	0.01
18	B_2u	105	101	3.36
19	B_3g	2374	2275	0.00
20	B_3g	1327	1271	0.00
21	B_3g	527	505	0.00
22	B_3g	256	246	0.00
23	B_3u	599	574	2.41
24	B_3u	154	147	23.07

Atom	y (Å)	z (Å)
C1	0.000	0.681
C2	0.000	-0.681
C3	1.216	1.435
C4	-1.216	1.435
C5	1.216	-1.435
C6	-1.216	-1.435
N7	2.189	2.064
N8	-2.189	2.064
N9	2.189	-2.064
N10	-2.189	-2.064

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3619	1.4309	1.4309	2.4406	2.4406	2.5894	2.5894	3.5108	3.5108
C2	1.3619		2.4406	2.4406	1.4309	1.4309	3.5108	3.5108	2.5894	2.5894
C3	1.4309	2.4406		2.4320	2.8703	3.7621	1.1586	3.4629	3.6316	4.8824
C4	1.4309	2.4406	2.4320		3.7621	2.8703	3.4629	1.1586	4.8824	3.6316
C5	2.4406	1.4309	2.8703	3.7621		2.4320	3.6316	4.8824	1.1586	3.4629
C6	2.4406	1.4309	3.7621	2.8703	2.4320		4.8824	3.6316	3.4629	1.1586
N7	2.5894	3.5108	1.1586	3.4629	3.6316	4.8824		4.3787	4.1272	6.0173
N8	2.5894	3.5108	3.4629	1.1586	4.8824	3.6316	4.3787		6.0173	4.1272
N9	3.5108	2.5894	3.6316	4.8824	1.1586	3.4629	4.1272	6.0173		4.3787
N10	3.5108	2.5894	4.8824	3.6316	3.4629	1.1586	6.0173	4.1272	4.3787

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.808	C1	C2	C6	121.808
C1	C3	N7	178.959	C1	C4	N8	178.959
C2	C1	C3	121.808	C2	C1	C4	121.808
C2	C5	N9	178.959	C2	C6	N10	178.959
C3	C1	C4	116.384	C5	C2	C6	116.384

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: mPW1PW91/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	0.110
2	C	0.110
3	C	0.013
4	C	0.013
5	C	0.013
6	C	0.013
7	N	-0.068
8	N	-0.068
9	N	-0.068
10	N	-0.068

<r²>	382.184
(<r²>)^1/2	19.550

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)