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	hartrees
Energy at 0K	-230.866635
Energy at 298.15K	-230.867742
Nuclear repulsion energy	162.352650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3470	3337	0.00
2	A_g	3159	3038	0.00
3	A_g	2192	2108	0.00
4	A_g	1654	1591	0.00
5	A_g	1316	1266	0.00
6	A_g	1031	991	0.00
7	A_g	681	655	0.00
8	A_g	534	513	0.00
9	A_g	244	234	0.00
10	A_u	971	934	44.32
11	A_u	652	627	91.06
12	A_u	524	504	7.46
13	A_u	119	114	1.55
14	B_g	873	839	0.00
15	B_g	650	625	0.00
16	B_g	354	340	0.00
17	B_u	3470	3337	188.24
18	B_u	3168	3046	6.82
19	B_u	2216	2131	1.76
20	B_u	1287	1238	0.73
21	B_u	1051	1011	14.37
22	B_u	682	656	88.95
23	B_u	515	496	16.26
24	B_u	128	123	1.25

Atom	x (Å)	y (Å)
C1	0.000	0.673
C2	0.000	-0.673
C3	1.175	1.454
C4	-1.175	-1.454
H5	-0.946	1.205
H6	0.946	-1.205
C7	2.178	2.120
C8	-2.178	-2.120
H9	3.061	2.713
H10	-3.061	-2.713

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3456	1.4111	2.4298	1.0854	2.1025	2.6151	3.5419	3.6782	4.5639
C2	1.3456		2.4298	1.4111	2.1025	1.0854	3.5419	2.6151	4.5639	3.6782
C3	1.4111	2.4298		3.7389	2.1359	2.6685	1.2040	4.9009	2.2671	5.9416
C4	2.4298	1.4111	3.7389		2.6685	2.1359	4.9009	1.2040	5.9416	2.2671
H5	1.0854	2.1025	2.1359	2.6685		3.0637	3.2555	3.5460	4.2812	4.4517
H6	2.1025	1.0854	2.6685	2.1359	3.0637		3.5460	3.2555	4.4517	4.2812
C7	2.6151	3.5419	1.2040	4.9009	3.2555	3.5460		6.0793	1.0631	7.1275
C8	3.5419	2.6151	4.9009	1.2040	3.5460	3.2555	6.0793		7.1275	1.0631
H9	3.6782	4.5639	2.2671	5.9416	4.2812	4.4517	1.0631	7.1275		8.1796
H10	4.5639	3.6782	5.9416	2.2671	4.4517	4.2812	7.1275	1.0631	8.1796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.610	C1	C2	H6	119.348
C1	C3	C7	180.000	C2	C1	C3	123.610
C2	C1	H5	119.348	C2	C4	C8	180.000
C3	C1	H5	117.041	C3	C7	H9	179.754
C4	C2	H6	117.041	C4	C8	H10	179.754

All results from a given calculation for C₆H₄ ((E)-Hexa-1,5-diyne-3-ene)

using model chemistry: B3PW91/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	-0.132
2	C	-0.132
3	C	0.081
4	C	0.081
5	H	0.135
6	H	0.135
7	C	-0.213
8	C	-0.213
9	H	0.128
10	H	0.128

<r²>	216.342
(<r²>)^1/2	14.709

All results from a given calculation for C6H4 ((E)-Hexa-1,5-diyne-3-ene)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₄ ((E)-Hexa-1,5-diyne-3-ene)