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	hartrees
Energy at 0K	-231.522053
Energy at 298.15K	-231.525526
HF Energy	-230.613716
Nuclear repulsion energy	174.006753

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3308	3308
2	A_g	3215	3215
3	A_g	3205	3205
4	A_g	2269	2269
5	A_g	1657	1657
6	A_g	1463	1463
7	A_g	1337	1337
8	A_g	1099	1099
9	A_g	718	718
10	A_g	512	512
11	A_g	217	217
12	A_u	984	984
13	A_u	901	901
14	A_u	651	651
15	A_u	161	161
16	A_u	31	31
17	B_g	981	981
18	B_g	902	902
19	B_g	624	624
20	B_g	210	210
21	B_u	3308	3308
22	B_u	3215	3215
23	B_u	3205	3205
24	B_u	1680	1680
25	B_u	1484	1484
26	B_u	1335	1335
27	B_u	1220	1220
28	B_u	1023	1023
29	B_u	525	525
30	B_u	109	109

Atom	x (Å)	y (Å)
C1	0.000	0.613
C2	0.000	-0.613
C3	0.000	2.046
C4	0.000	-2.046
C5	1.127	2.793
C6	-1.127	-2.793
H7	-0.970	2.534
H8	0.970	-2.534
H9	2.109	2.338
H10	1.072	3.874
H11	-2.109	-2.338
H12	-1.072	-3.874

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2265	1.4332	2.6596	2.4538	3.5877	2.1517	3.2933	2.7242	3.4319	3.6270	4.6130
C2	1.2265		2.6596	1.4332	3.5877	2.4538	3.2933	2.1517	3.6270	4.6130	2.7242	3.4319
C3	1.4332	2.6596		4.0928	1.3517	4.9688	1.0855	4.6820	2.1289	2.1183	4.8649	6.0162
C4	2.6596	1.4332	4.0928		4.9688	1.3517	4.6820	1.0855	4.8649	6.0162	2.1289	2.1183
C5	2.4538	3.5877	1.3517	4.9688		6.0234	2.1126	5.3293	1.0824	1.0820	6.0657	7.0197
C6	3.5877	2.4538	4.9688	1.3517	6.0234		5.3293	2.1126	6.0657	7.0197	1.0824	1.0820
H7	2.1517	3.2933	1.0855	4.6820	2.1126	5.3293		5.4265	3.0849	2.4418	5.0031	6.4083
H8	3.2933	2.1517	4.6820	1.0855	5.3293	2.1126	5.4265		5.0031	6.4083	3.0849	2.4418
H9	2.7242	3.6270	2.1289	4.8649	1.0824	6.0657	3.0849	5.0031		1.8532	6.2967	6.9782
H10	3.4319	4.6130	2.1183	6.0162	1.0820	7.0197	2.4418	6.4083	1.8532		6.9782	8.0381
H11	3.6270	2.7242	4.8649	2.1289	6.0657	1.0824	5.0031	3.0849	6.2967	6.9782		1.8532
H12	4.6130	3.4319	6.0162	2.1183	7.0197	1.0820	6.4083	2.4418	6.9782	8.0381	1.8532

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.524
C1	C3	H7	116.694	C2	C1	C3	180.000
C2	C4	C6	123.524	C2	C4	H8	116.694
C3	C5	H9	121.603	C3	C5	H10	120.608
C4	C6	H11	121.603	C4	C6	H12	120.608
C5	C3	H7	119.782	C6	C4	H8	119.782
H9	C5	H10	117.789	H11	C6	H12	117.789

All results from a given calculation for C₆H₆ (Hexa-1,5-diene-3-yne)

using model chemistry: QCISD(T)=FULL/6-31+G**

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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All results from a given calculation for C6H6 (Hexa-1,5-diene-3-yne)

using model chemistry: QCISD(T)=FULL/6-31+G**

States and conformations

All results from a given calculation for C₆H₆ (Hexa-1,5-diene-3-yne)