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	hartrees
Energy at 0K	-447.499860
Energy at 298.15K	-447.498258
HF Energy	-447.499860
Nuclear repulsion energy	378.301632

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2370	2269	0.00
2	A_g	1623	1553	0.00
3	A_g	614	588	0.00
4	A_g	542	519	0.00
5	A_g	117	112	0.00
6	A_u	473	453	0.00
7	A_u	77	73	0.00
8	B_1g	383	367	0.00
9	B_1u	2395	2292	6.66
10	B_1u	988	946	8.32
11	B_1u	602	577	2.62
12	B_1u	148	141	12.56
13	B_2g	737	705	0.00
14	B_2g	267	256	0.00
15	B_2u	2377	2275	32.41
16	B_2u	1181	1130	30.81
17	B_2u	441	422	0.01
18	B_2u	102	98	3.74
19	B_3g	2373	2272	0.00
20	B_3g	1316	1259	0.00
21	B_3g	527	504	0.00
22	B_3g	254	243	0.00
23	B_3u	595	570	2.59
24	B_3u	153	146	27.53

Atom	y (Å)	z (Å)
C1	0.000	0.675
C2	0.000	-0.675
C3	1.211	1.424
C4	-1.211	1.424
C5	1.211	-1.424
C6	-1.211	-1.424
N7	2.176	2.044
N8	-2.176	2.044
N9	2.176	-2.044
N10	-2.176	-2.044

	C1	C2	C3	C4	C5	C6	N7	N8	N9	N10
C1		1.3496	1.4237	1.4237	2.4227	2.4227	2.5705	2.5705	3.4819	3.4819
C2	1.3496		2.4227	2.4227	1.4237	1.4237	3.4819	3.4819	2.5705	2.5705
C3	1.4237	2.4227		2.4215	2.8475	3.7379	1.1470	3.4428	3.5991	4.8467
C4	1.4237	2.4227	2.4215		3.7379	2.8475	3.4428	1.1470	4.8467	3.5991
C5	2.4227	1.4237	2.8475	3.7379		2.4215	3.5991	4.8467	1.1470	3.4428
C6	2.4227	1.4237	3.7379	2.8475	2.4215		4.8467	3.5991	3.4428	1.1470
N7	2.5705	3.4819	1.1470	3.4428	3.5991	4.8467		4.3516	4.0871	5.9700
N8	2.5705	3.4819	3.4428	1.1470	4.8467	3.5991	4.3516		5.9700	4.0871
N9	3.4819	2.5705	3.5991	4.8467	1.1470	3.4428	4.0871	5.9700		4.3516
N10	3.4819	2.5705	4.8467	3.5991	3.4428	1.1470	5.9700	4.0871	4.3516

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	121.740	C1	C2	C6	121.740
C1	C3	N7	179.030	C1	C4	N8	179.030
C2	C1	C3	121.740	C2	C1	C4	121.740
C2	C5	N9	179.030	C2	C6	N10	179.030
C3	C1	C4	116.520	C5	C2	C6	116.520

All results from a given calculation for C₆N₄ (Tetracyanoethylene)

using model chemistry: B1B95/cc-pVTZ

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	0.110
2	C	0.110
3	C	-0.025
4	C	-0.025
5	C	-0.025
6	C	-0.025
7	N	-0.030
8	N	-0.030
9	N	-0.030
10	N	-0.030

<r²>	377.706
(<r²>)^1/2	19.435

All results from a given calculation for C6N4 (Tetracyanoethylene)

using model chemistry: B1B95/cc-pVTZ

States and conformations

All results from a given calculation for C₆N₄ (Tetracyanoethylene)