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	hartrees
Energy at 0K	-447.367409
Energy at 298.15K	-447.365815
HF Energy	-447.367409
Nuclear repulsion energy	375.590675

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2415	2300	0.00
2	A_g	1673	1593	0.00
3	A_g	612	582	0.00
4	A_g	546	520	0.00
5	A_g	116	111	0.00
6	A_u	485	461	0.00
7	A_u	81	77	0.00
8	B_1g	393	374	0.00
9	B_1u	2435	2319	2.67
10	B_1u	981	934	10.66
11	B_1u	596	567	1.91
12	B_1u	147	140	11.60
13	B_2g	745	709	0.00
14	B_2g	271	258	0.00
15	B_2u	2423	2307	26.63
16	B_2u	1185	1128	40.09
17	B_2u	447	425	0.00
18	B_2u	104	99	3.44
19	B_3g	2421	2305	0.00
20	B_3g	1321	1258	0.00
21	B_3g	519	495	0.00
22	B_3g	253	241	0.00
23	B_3u	607	578	1.18
24	B_3u	156	148	25.36

Atom	y (Å)	z (Å)
C1	0.000	0.677
C2	0.000	-0.677
C3	1.224	1.432
C4	-1.224	1.432
C5	1.224	-1.432
C6	-1.224	-1.432
N7	2.203	2.046
N8	-2.203	2.046
N9	2.203	-2.046
N10	-2.203	-2.046

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3547	1.4380	1.4380	2.4387	2.4387	2.5932	2.5932	3.5027	3.5027
C2	1.3547		2.4387	2.4387	1.4380	1.4380	3.5027	3.5027	2.5932	2.5932
C3	1.4380	2.4387		2.4485	2.8636	3.7676	1.1552	3.4814	3.6129	4.8825
C4	1.4380	2.4387	2.4485		3.7676	2.8636	3.4814	1.1552	4.8825	3.6129
C5	2.4387	1.4380	2.8636	3.7676		2.4485	3.6129	4.8825	1.1552	3.4814
C6	2.4387	1.4380	3.7676	2.8636	2.4485		4.8825	3.6129	3.4814	1.1552
N7	2.5932	3.5027	1.1552	3.4814	3.6129	4.8825		4.4051	4.0923	6.0126
N8	2.5932	3.5027	3.4814	1.1552	4.8825	3.6129	4.4051		6.0126	4.0923
N9	3.5027	2.5932	3.6129	4.8825	1.1552	3.4814	4.0923	6.0126		4.4051
N10	3.5027	2.5932	4.8825	3.6129	3.4814	1.1552	6.0126	4.0923	4.4051

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.643	C1	C2	C6	121.643
C1	C3	N7	179.514	C1	C4	N8	179.514
C2	C1	C3	121.643	C2	C1	C4	121.643
C2	C5	N9	179.514	C2	C6	N10	179.514
C3	C1	C4	116.714	C5	C2	C6	116.714

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: M06-2X/6-31+G**

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	1.068
2	C	1.068
3	C	-0.173
4	C	-0.173
5	C	-0.173
6	C	-0.173
7	N	-0.361
8	N	-0.361
9	N	-0.361
10	N	-0.361

<r²>	383.138
(<r²>)^1/2	19.574

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: M06-2X/6-31+G**

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)