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	hartrees
Energy at 0K	-445.078527
Energy at 298.15K	-445.077427
HF Energy	-445.078527
Nuclear repulsion energy	379.701736

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2603	2359	0.00
2	A_g	1804	1635	0.00
3	A_g	663	601	0.00
4	A_g	578	524	0.00
5	A_g	136	124	0.00
6	A_u	521	472	0.00
7	A_u	86	78	0.00
8	B_1g	423	384	0.00
9	B_1u	2615	2371	0.62
10	B_1u	1033	937	11.13
11	B_1u	653	592	6.82
12	B_1u	166	151	17.13
13	B_2g	814	737	0.00
14	B_2g	297	269	0.00
15	B_2u	2609	2365	7.29
16	B_2u	1219	1105	53.18
17	B_2u	500	453	0.40
18	B_2u	121	110	5.40
19	B_3g	2606	2363	0.00
20	B_3g	1390	1260	0.00
21	B_3g	563	511	0.00
22	B_3g	285	258	0.00
23	B_3u	658	596	3.20
24	B_3u	170	154	36.03

Atom	y (Å)	z (Å)
C1	0.000	0.665
C2	0.000	-0.665
C3	1.221	1.423
C4	-1.221	1.423
C5	1.221	-1.423
C6	-1.221	-1.423
N7	2.167	2.032
N8	-2.167	2.032
N9	2.167	-2.032
N10	-2.167	-2.032

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3302	1.4373	1.4373	2.4190	2.4190	2.5620	2.5620	3.4599	3.4599
C2	1.3302		2.4190	2.4190	1.4373	1.4373	3.4599	3.4599	2.5620	2.5620
C3	1.4373	2.4190		2.4425	2.8459	3.7503	1.1248	3.4423	3.5824	4.8392
C4	1.4373	2.4190	2.4425		3.7503	2.8459	3.4423	1.1248	4.8392	3.5824
C5	2.4190	1.4373	2.8459	3.7503		2.4425	3.5824	4.8392	1.1248	3.4423
C6	2.4190	1.4373	3.7503	2.8459	2.4425		4.8392	3.5824	3.4423	1.1248
N7	2.5620	3.4599	1.1248	3.4423	3.5824	4.8392		4.3333	4.0648	5.9414
N8	2.5620	3.4599	3.4423	1.1248	4.8392	3.5824	4.3333		5.9414	4.0648
N9	3.4599	2.5620	3.5824	4.8392	1.1248	3.4423	4.0648	5.9414		4.3333
N10	3.4599	2.5620	4.8392	3.5824	3.4423	1.1248	5.9414	4.0648	4.3333

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.822	C1	C2	C6	121.822
C1	C3	N7	179.015	C1	C4	N8	179.015
C2	C1	C3	121.822	C2	C1	C4	121.822
C2	C5	N9	179.015	C2	C6	N10	179.015
C3	C1	C4	116.356	C5	C2	C6	116.356

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: HF/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	0.441
2	C	0.441
3	C	-0.180
4	C	-0.180
5	C	-0.180
6	C	-0.180
7	N	-0.041
8	N	-0.041
9	N	-0.041
10	N	-0.041

<r²>	378.134
(<r²>)^1/2	19.446

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)