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	hartrees
Energy at 0K	-447.043885
Energy at 298.15K	-447.042069
HF Energy	-447.043885
Nuclear repulsion energy	372.361253

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2240	2227	0.00
2	A_g	1525	1516	0.00
3	A_g	598	594	0.00
4	A_g	520	517	0.00
5	A_g	113	113	0.00
6	A_u	455	452	0.00
7	A_u	71	71	0.00
8	B_1g	372	370	0.00
9	B_1u	2268	2255	10.29
10	B_1u	965	959	8.64
11	B_1u	580	576	0.71
12	B_1u	141	141	8.30
13	B_2g	700	696	0.00
14	B_2g	258	256	0.00
15	B_2u	2246	2233	36.67
16	B_2u	1155	1148	22.90
17	B_2u	422	419	0.11
18	B_2u	100	100	2.78
19	B_3g	2240	2227	0.00
20	B_3g	1275	1268	0.00
21	B_3g	508	505	0.00
22	B_3g	245	244	0.00
23	B_3u	575	571	1.88
24	B_3u	147	146	19.66

Atom	y (Å)	z (Å)
C1	0.000	0.689
C2	0.000	-0.689
C3	1.220	1.447
C4	-1.220	1.447
C5	1.220	-1.447
C6	-1.220	-1.447
N7	2.203	2.084
N8	-2.203	2.084
N9	2.203	-2.084
N10	-2.203	-2.084

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3774	1.4365	1.4365	2.4598	2.4598	2.6075	2.6075	3.5414	3.5414
C2	1.3774		2.4598	2.4598	1.4365	1.4365	3.5414	3.5414	2.6075	2.6075
C3	1.4365	2.4598		2.4397	2.8946	3.7857	1.1711	3.4812	3.6658	4.9179
C4	1.4365	2.4598	2.4397		3.7857	2.8946	3.4812	1.1711	4.9179	3.6658
C5	2.4598	1.4365	2.8946	3.7857		2.4397	3.6658	4.9179	1.1711	3.4812
C6	2.4598	1.4365	3.7857	2.8946	2.4397		4.9179	3.6658	3.4812	1.1711
N7	2.6075	3.5414	1.1711	3.4812	3.6658	4.9179		4.4051	4.1687	6.0649
N8	2.6075	3.5414	3.4812	1.1711	4.9179	3.6658	4.4051		6.0649	4.1687
N9	3.5414	2.6075	3.6658	4.9179	1.1711	3.4812	4.1687	6.0649		4.4051
N10	3.5414	2.6075	4.9179	3.6658	3.4812	1.1711	6.0649	4.1687	4.4051

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.876	C1	C2	C6	121.876
C1	C3	N7	178.923	C1	C4	N8	178.923
C2	C1	C3	121.876	C2	C1	C4	121.876
C2	C5	N9	178.923	C2	C6	N10	178.923
C3	C1	C4	116.248	C5	C2	C6	116.248

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: PBEPBE/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	0.134
2	C	0.134
3	C	-0.023
4	C	-0.023
5	C	-0.023
6	C	-0.023
7	N	-0.045
8	N	-0.045
9	N	-0.045
10	N	-0.045

<r²>	387.382
(<r²>)^1/2	19.682

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)