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	hartrees
Energy at 0K	-231.478624
Energy at 298.15K	-231.482215
HF Energy	-230.610875
Nuclear repulsion energy	172.634419

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3263	3110
2	A_g	3174	3025
3	A_g	3158	3010
4	A_g	2247	2142
5	A_g	1636	1559
6	A_g	1423	1356
7	A_g	1304	1243
8	A_g	1070	1020
9	A_g	707	674
10	A_g	494	471
11	A_g	200	190
12	A_u	978	932
13	A_u	903	860
14	A_u	652	621
15	A_u	173	165
16	A_u	40	38
17	B_g	975	929
18	B_g	904	861
19	B_g	642	612
20	B_g	310	295
21	B_u	3263	3110
22	B_u	3174	3025
23	B_u	3158	3010
24	B_u	1662	1584
25	B_u	1444	1377
26	B_u	1301	1240
27	B_u	1201	1144
28	B_u	1005	958
29	B_u	514	490
30	B_u	105	100

Atom	x (Å)	y (Å)
C1	0.000	0.618
C2	0.000	-0.618
C3	0.000	2.062
C4	0.000	-2.062
C5	1.135	2.812
C6	-1.135	-2.812
H7	-0.983	2.554
H8	0.983	-2.554
H9	2.128	2.345
H10	1.079	3.908
H11	-2.128	-2.345
H12	-1.079	-3.908

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2369	1.4434	2.6803	2.4696	3.6132	2.1710	3.3214	2.7401	3.4617	3.6483	4.6530
C2	1.2369		2.6803	1.4434	3.6132	2.4696	3.3214	2.1710	3.6483	4.6530	2.7401	3.4617
C3	1.4434	2.6803		4.1238	1.3601	5.0042	1.0996	4.7195	2.1464	2.1380	4.8938	6.0663
C4	2.6803	1.4434	4.1238		5.0042	1.3601	4.7195	1.0996	4.8938	6.0663	2.1464	2.1380
C5	2.4696	3.6132	1.3601	5.0042		6.0646	2.1335	5.3682	1.0974	1.0971	6.1023	7.0749
C6	3.6132	2.4696	5.0042	1.3601	6.0646		5.3682	2.1335	6.1023	7.0749	1.0974	1.0971
H7	2.1710	3.3214	1.0996	4.7195	2.1335	5.3682		5.4736	3.1179	2.4668	5.0310	6.4625
H8	3.3214	2.1710	4.7195	1.0996	5.3682	2.1335	5.4736		5.0310	6.4625	3.1179	2.4668
H9	2.7401	3.6483	2.1464	4.8938	1.0974	6.1023	3.1179	5.0310		1.8819	6.3329	7.0271
H10	3.4617	4.6530	2.1380	6.0663	1.0971	7.0749	2.4668	6.4625	1.8819		7.0271	8.1079
H11	3.6483	2.7401	4.8938	2.1464	6.1023	1.0974	5.0310	3.1179	6.3329	7.0271		1.8819
H12	4.6530	3.4617	6.0663	2.1380	7.0749	1.0971	6.4625	2.4668	7.0271	8.1079	1.8819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.474
C1	C3	H7	116.586	C2	C1	C3	180.000
C2	C4	C6	123.474	C2	C4	H8	116.586
C3	C5	H9	121.347	C3	C5	H10	120.565
C4	C6	H11	121.347	C4	C6	H12	120.565
C5	C3	H7	119.939	C6	C4	H8	119.939
H9	C5	H10	118.088	H11	C6	H12	118.088

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

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

States and conformations

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