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	hartrees
Energy at 0K	-447.323827
Energy at 298.15K	-447.322159
HF Energy	-447.323827
Nuclear repulsion energy	375.116068

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2353	2251	0.00
2	A_g	1601	1532	0.00
3	A_g	613	586	0.00
4	A_g	538	514	0.00
5	A_g	118	113	0.00
6	A_u	476	455	0.00
7	A_u	76	72	0.00
8	B_1g	390	373	0.00
9	B_1u	2378	2275	6.36
10	B_1u	987	944	9.11
11	B_1u	598	572	1.98
12	B_1u	146	140	11.00
13	B_2g	734	702	0.00
14	B_2g	267	256	0.00
15	B_2u	2359	2257	31.34
16	B_2u	1180	1129	32.68
17	B_2u	438	419	0.00
18	B_2u	105	101	3.54
19	B_3g	2355	2253	0.00
20	B_3g	1314	1257	0.00
21	B_3g	520	497	0.00
22	B_3g	254	243	0.00
23	B_3u	604	578	3.81
24	B_3u	154	147	25.90

Atom	y (Å)	z (Å)
C1	0.000	0.682
C2	0.000	-0.682
C3	1.216	1.437
C4	-1.216	1.437
C5	1.216	-1.437
C6	-1.216	-1.437
N7	2.189	2.070
N8	-2.189	2.070
N9	2.189	-2.070
N10	-2.189	-2.070

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3641	1.4317	1.4317	2.4435	2.4435	2.5917	2.5917	3.5162	3.5162
C2	1.3641		2.4435	2.4435	1.4317	1.4317	3.5162	3.5162	2.5917	2.5917
C3	1.4317	2.4435		2.4326	2.8745	3.7657	1.1602	3.4635	3.6393	4.8882
C4	1.4317	2.4435	2.4326		3.7657	2.8745	3.4635	1.1602	4.8882	3.6393
C5	2.4435	1.4317	2.8745	3.7657		2.4326	3.6393	4.8882	1.1602	3.4635
C6	2.4435	1.4317	3.7657	2.8745	2.4326		4.8882	3.6393	3.4635	1.1602
N7	2.5917	3.5162	1.1602	3.4635	3.6393	4.8882		4.3780	4.1392	6.0249
N8	2.5917	3.5162	3.4635	1.1602	4.8882	3.6393	4.3780		6.0249	4.1392
N9	3.5162	2.5917	3.6393	4.8882	1.1602	3.4635	4.1392	6.0249		4.3780
N10	3.5162	2.5917	4.8882	3.6393	3.4635	1.1602	6.0249	4.1392	4.3780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.837	C1	C2	C6	121.837
C1	C3	N7	178.810	C1	C4	N8	178.810
C2	C1	C3	121.837	C2	C1	C4	121.837
C2	C5	N9	178.810	C2	C6	N10	178.810
C3	C1	C4	116.327	C5	C2	C6	116.327

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: B3PW91/6-31G*

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	0.179
2	C	0.179
3	C	0.346
4	C	0.346
5	C	0.346
6	C	0.346
7	N	-0.436
8	N	-0.436
9	N	-0.436
10	N	-0.436

<r²>	383.014
(<r²>)^1/2	19.571

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)