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	hartrees
Energy at 0K	-447.336438
Energy at 298.15K	-447.334681
HF Energy	-447.336438
Nuclear repulsion energy	374.850620

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2250	2217	0.00
2	A_g	1517	1496	0.00
3	A_g	600	591	0.00
4	A_g	528	521	0.00
5	A_g	116	115	0.00
6	A_u	459	452	0.00
7	A_u	69	68	0.00
8	B_1g	375	369	0.00
9	B_1u	2278	2245	10.92
10	B_1u	966	952	7.86
11	B_1u	589	580	1.50
12	B_1u	144	142	10.25
13	B_2g	718	707	0.00
14	B_2g	257	254	0.00
15	B_2u	2254	2222	40.66
16	B_2u	1145	1128	24.80
17	B_2u	432	426	0.03
18	B_2u	104	103	3.10
19	B_3g	2248	2216	0.00
20	B_3g	1275	1256	0.00
21	B_3g	514	507	0.00
22	B_3g	248	244	0.00
23	B_3u	582	573	2.90
24	B_3u	145	143	22.97

Atom	y (Å)	z (Å)
C1	0.000	0.691
C2	0.000	-0.691
C3	1.217	1.431
C4	-1.217	1.431
C5	1.217	-1.431
C6	-1.217	-1.431
N7	2.203	2.051
N8	-2.203	2.051
N9	2.203	-2.051
N10	-2.203	-2.051

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3812	1.4242	1.4242	2.4458	2.4458	2.5894	2.5894	3.5172	3.5172
C2	1.3812		2.4458	2.4458	1.4242	1.4242	3.5172	3.5172	2.5894	2.5894
C3	1.4242	2.4458		2.4332	2.8621	3.7567	1.1653	3.4756	3.6192	4.8806
C4	1.4242	2.4458	2.4332		3.7567	2.8621	3.4756	1.1653	4.8806	3.6192
C5	2.4458	1.4242	2.8621	3.7567		2.4332	3.6192	4.8806	1.1653	3.4756
C6	2.4458	1.4242	3.7567	2.8621	2.4332		4.8806	3.6192	3.4756	1.1653
N7	2.5894	3.5172	1.1653	3.4756	3.6192	4.8806		4.4065	4.1021	6.0203
N8	2.5894	3.5172	3.4756	1.1653	4.8806	3.6192	4.4065		6.0203	4.1021
N9	3.5172	2.5894	3.6192	4.8806	1.1653	3.4756	4.1021	6.0203		4.4065
N10	3.5172	2.5894	4.8806	3.6192	3.4756	1.1653	6.0203	4.1021	4.4065

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.831	C1	C2	C6	121.831
C1	C3	N7	179.078	C1	C4	N8	179.078
C2	C1	C3	121.831	C2	C1	C4	121.831
C2	C5	N9	179.078	C2	C6	N10	179.078
C3	C1	C4	116.337	C5	C2	C6	116.337

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: B97D3/6-311G**

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	0.177
2	C	0.177
3	C	0.086
4	C	0.086
5	C	0.086
6	C	0.086
7	N	-0.175
8	N	-0.175
9	N	-0.175
10	N	-0.175

<r²>	383.533
(<r²>)^1/2	19.584

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: B97D3/6-311G**

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)