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	hartrees
Energy at 0K	-231.492625
Energy at 298.15K	-231.496244
HF Energy	-230.611331
Nuclear repulsion energy	172.781235

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3269	3135
2	A_g	3180	3049
3	A_g	3164	3034
4	A_g	2252	2159
5	A_g	1639	1572
6	A_g	1425	1367
7	A_g	1306	1252
8	A_g	1071	1027
9	A_g	708	679
10	A_g	497	477
11	A_g	201	193
12	A_u	980	940
13	A_u	906	869
14	A_u	654	627
15	A_u	174	167
16	A_u	40	39
17	B_g	977	937
18	B_g	907	869
19	B_g	648	621
20	B_g	320	307
21	B_u	3269	3135
22	B_u	3179	3049
23	B_u	3164	3034
24	B_u	1665	1597
25	B_u	1447	1387
26	B_u	1302	1249
27	B_u	1203	1154
28	B_u	1006	965
29	B_u	515	494
30	B_u	105	101

Atom	x (Å)	y (Å)
C1	0.000	0.618
C2	0.000	-0.618
C3	0.000	2.060
C4	0.000	-2.060
C5	1.133	2.810
C6	-1.133	-2.810
H7	-0.983	2.551
H8	0.983	-2.551
H9	2.126	2.344
H10	1.077	3.905
H11	-2.126	-2.344
H12	-1.077	-3.905

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2359	1.4419	2.6778	2.4677	3.6104	2.1688	3.3182	2.7384	3.4588	3.6459	4.6492
C2	1.2359		2.6778	1.4419	3.6104	2.4677	3.3182	2.1688	3.6459	4.6492	2.7384	3.4588
C3	1.4419	2.6778		4.1196	1.3592	4.9999	1.0987	4.7148	2.1448	2.1365	4.8901	6.0610
C4	2.6778	1.4419	4.1196		4.9999	1.3592	4.7148	1.0987	4.8901	6.0610	2.1448	2.1365
C5	2.4677	3.6104	1.3592	4.9999		6.0599	2.1317	5.3635	1.0964	1.0962	6.0981	7.0693
C6	3.6104	2.4677	4.9999	1.3592	6.0599		5.3635	2.1317	6.0981	7.0693	1.0964	1.0962
H7	2.1688	3.3182	1.0987	4.7148	2.1317	5.3635		5.4682	3.1153	2.4647	5.0272	6.4568
H8	3.3182	2.1688	4.7148	1.0987	5.3635	2.1317	5.4682		5.0272	6.4568	3.1153	2.4647
H9	2.7384	3.6459	2.1448	4.8901	1.0964	6.0981	3.1153	5.0272		1.8801	6.3290	7.0220
H10	3.4588	4.6492	2.1365	6.0610	1.0962	7.0693	2.4647	6.4568	1.8801		7.0220	8.1012
H11	3.6459	2.7384	4.8901	2.1448	6.0981	1.0964	5.0272	3.1153	6.3290	7.0220		1.8801
H12	4.6492	3.4588	6.0610	2.1365	7.0693	1.0962	6.4568	2.4647	7.0220	8.1012	1.8801

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.498
C1	C3	H7	116.583	C2	C1	C3	180.000
C2	C4	C6	123.498	C2	C4	H8	116.583
C3	C5	H9	121.355	C3	C5	H10	120.570
C4	C6	H11	121.355	C4	C6	H12	120.570
C5	C3	H7	119.919	C6	C4	H8	119.919
H9	C5	H10	118.075	H11	C6	H12	118.075

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

using model chemistry: QCISD(T)=FULL/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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All results from a given calculation for C6H6 (Hexa-1,5-diene-3-yne)

using model chemistry: QCISD(T)=FULL/cc-pVDZ

States and conformations

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