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	hartrees
Energy at 0K	-447.348256
Energy at 298.15K	-447.346700
HF Energy	-447.348256
Nuclear repulsion energy	376.369808

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2346	2255	0.00
2	A_g	1598	1536	0.00
3	A_g	613	589	0.00
4	A_g	541	520	0.00
5	A_g	119	114	0.00
6	A_u	485	467	0.00
7	A_u	77	74	0.00
8	B_1g	399	384	0.00
9	B_1u	2371	2280	7.51
10	B_1u	985	947	7.46
11	B_1u	602	578	2.85
12	B_1u	148	143	12.32
13	B_2g	753	724	0.00
14	B_2g	276	266	0.00
15	B_2u	2351	2260	31.47
16	B_2u	1176	1130	29.29
17	B_2u	447	429	0.02
18	B_2u	104	100	3.83
19	B_3g	2347	2256	0.00
20	B_3g	1305	1255	0.00
21	B_3g	527	506	0.00
22	B_3g	257	247	0.00
23	B_3u	613	589	4.04
24	B_3u	157	151	27.88

Atom	y (Å)	z (Å)
C1	0.000	0.679
C2	0.000	-0.679
C3	1.213	1.432
C4	-1.213	1.432
C5	1.213	-1.432
C6	-1.213	-1.432
N7	2.184	2.058
N8	-2.184	2.058
N9	2.184	-2.058
N10	-2.184	-2.058

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3582	1.4280	1.4280	2.4351	2.4351	2.5828	2.5828	3.5014	3.5014
C2	1.3582		2.4351	2.4351	1.4280	1.4280	3.5014	3.5014	2.5828	2.5828
C3	1.4280	2.4351		2.4266	2.8645	3.7542	1.1549	3.4546	3.6223	4.8705
C4	1.4280	2.4351	2.4266		3.7542	2.8645	3.4546	1.1549	4.8705	3.6223
C5	2.4351	1.4280	2.8645	3.7542		2.4266	3.6223	4.8705	1.1549	3.4546
C6	2.4351	1.4280	3.7542	2.8645	2.4266		4.8705	3.6223	3.4546	1.1549
N7	2.5828	3.5014	1.1549	3.4546	3.6223	4.8705		4.3685	4.1150	6.0014
N8	2.5828	3.5014	3.4546	1.1549	4.8705	3.6223	4.3685		6.0014	4.1150
N9	3.5014	2.5828	3.6223	4.8705	1.1549	3.4546	4.1150	6.0014		4.3685
N10	3.5014	2.5828	4.8705	3.6223	3.4546	1.1549	6.0014	4.1150	4.3685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.831	C1	C2	C6	121.831
C1	C3	N7	179.052	C1	C4	N8	179.052
C2	C1	C3	121.831	C2	C1	C4	121.831
C2	C5	N9	179.052	C2	C6	N10	179.052
C3	C1	C4	116.338	C5	C2	C6	116.338

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.024
2	C	-0.024
3	C	0.324
4	C	0.324
5	C	0.324
6	C	0.324
7	N	-0.312
8	N	-0.312
9	N	-0.312
10	N	-0.312

<r²>	380.617
(<r²>)^1/2	19.509

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)