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	hartrees
Energy at 0K	-231.529056
Energy at 298.15K	-231.532239
HF Energy	-230.618308
Nuclear repulsion energy	172.682097

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3254	3157
2	A_g	3170	3075
3	A_g	3150	3056
4	A_g	2239	2172
5	A_g	1623	1574
6	A_g	1420	1378
7	A_g	1301	1262
8	A_g	1057	1025
9	A_g	695	674
10	A_g	421	408
11	A_g	115	111
12	A_u	971	942
13	A_u	912	885
14	A_u	653	633
15	A_u	158	154
16	A_u	39	37
17	B_g	968	939
18	B_g	913	886
19	B_g	641	622
20	B_g	181	175
21	B_u	3254	3157
22	B_u	3170	3075
23	B_u	3150	3056
24	B_u	1649	1600
25	B_u	1442	1399
26	B_u	1298	1259
27	B_u	1195	1159
28	B_u	998	968
29	B_u	504	489
30	B_u	102	99

Atom	x (Å)	y (Å)
C1	0.000	0.619
C2	0.000	-0.619
C3	0.000	2.061
C4	0.000	-2.061
C5	1.133	2.814
C6	-1.133	-2.814
H7	-0.981	2.552
H8	0.981	-2.552
H9	2.126	2.351
H10	1.074	3.907
H11	-2.126	-2.351
H12	-1.074	-3.907

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2372	1.4423	2.6796	2.4708	3.6150	2.1677	3.3185	2.7419	3.4595	3.6517	4.6514
C2	1.2372		2.6796	1.4423	3.6150	2.4708	3.3185	2.1677	3.6517	4.6514	2.7419	3.4595
C3	1.4423	2.6796		4.1219	1.3608	5.0051	1.0971	4.7157	2.1452	2.1360	4.8970	6.0639
C4	2.6796	1.4423	4.1219		5.0051	1.3608	4.7157	1.0971	4.8970	6.0639	2.1452	2.1360
C5	2.4708	3.6150	1.3608	5.0051		6.0675	2.1309	5.3678	1.0951	1.0945	6.1070	7.0744
C6	3.6150	2.4708	5.0051	1.3608	6.0675		5.3678	2.1309	6.1070	7.0744	1.0951	1.0945
H7	2.1677	3.3185	1.0971	4.7157	2.1309	5.3678		5.4674	3.1133	2.4624	5.0340	6.4592
H8	3.3185	2.1677	4.7157	1.0971	5.3678	2.1309	5.4674		5.0340	6.4592	3.1133	2.4624
H9	2.7419	3.6517	2.1452	4.8970	1.0951	6.1070	3.1133	5.0340		1.8780	6.3383	7.0284
H10	3.4595	4.6514	2.1360	6.0639	1.0945	7.0744	2.4624	6.4592	1.8780		7.0284	8.1041
H11	3.6517	2.7419	4.8970	2.1452	6.1070	1.0951	5.0340	3.1133	6.3383	7.0284		1.8780
H12	4.6514	3.4595	6.0639	2.1360	7.0744	1.0945	6.4592	2.4624	7.0284	8.1041	1.8780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.606
C1	C3	H7	116.561	C2	C1	C3	180.000
C2	C4	C6	123.606	C2	C4	H8	116.561
C3	C5	H9	121.359	C3	C5	H10	120.520
C4	C6	H11	121.359	C4	C6	H12	120.520
C5	C3	H7	119.834	C6	C4	H8	119.834
H9	C5	H10	118.120	H11	C6	H12	118.120

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

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

States and conformations

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