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	hartrees
Energy at 0K	-231.673196
Energy at 298.15K	-231.676820
HF Energy	-230.647596
Nuclear repulsion energy	173.887574

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3259	3134
2	A_g	3169	3047
3	A_g	3158	3036
4	A_g	2209	2124
5	A_g	1626	1563
6	A_g	1435	1379
7	A_g	1315	1265
8	A_g	1080	1038
9	A_g	709	682
10	A_g	513	494
11	A_g	217	208
12	A_u	984	946
13	A_u	890	856
14	A_u	653	628
15	A_u	176	169
16	A_u	43	41
17	B_g	982	944
18	B_g	891	857
19	B_g	633	609
20	B_g	284	273
21	B_u	3259	3134
22	B_u	3169	3047
23	B_u	3158	3036
24	B_u	1652	1589
25	B_u	1456	1400
26	B_u	1313	1262
27	B_u	1211	1164
28	B_u	1010	971
29	B_u	522	502
30	B_u	109	105

Atom	x (Å)	y (Å)
C1	0.000	0.614
C2	0.000	-0.614
C3	0.000	2.046
C4	0.000	-2.046
C5	1.125	2.795
C6	-1.125	-2.795
H7	-0.975	2.534
H8	0.975	-2.534
H9	2.111	2.335
H10	1.069	3.880
H11	-2.111	-2.335
H12	-1.069	-3.880

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2285	1.4314	2.6599	2.4538	3.5899	2.1535	3.2962	2.7236	3.4366	3.6270	4.6200
C2	1.2285		2.6599	1.4314	3.5899	2.4538	3.2962	2.1535	3.6270	4.6200	2.7236	3.4366
C3	1.4314	2.6599		4.0913	1.3519	4.9695	1.0905	4.6827	2.1308	2.1234	4.8629	6.0217
C4	2.6599	1.4314	4.0913		4.9695	1.3519	4.6827	1.0905	4.8629	6.0217	2.1308	2.1234
C5	2.4538	3.5899	1.3519	4.9695		6.0256	2.1163	5.3313	1.0876	1.0872	6.0655	7.0266
C6	3.5899	2.4538	4.9695	1.3519	6.0256		5.3313	2.1163	6.0655	7.0266	1.0876	1.0872
H7	2.1535	3.2962	1.0905	4.6827	2.1163	5.3313		5.4310	3.0924	2.4471	5.0003	6.4156
H8	3.2962	2.1535	4.6827	1.0905	5.3313	2.1163	5.4310		5.0003	6.4156	3.0924	2.4471
H9	2.7236	3.6270	2.1308	4.8629	1.0876	6.0655	3.0924	5.0003		1.8640	6.2958	6.9817
H10	3.4366	4.6200	2.1234	6.0217	1.0872	7.0266	2.4471	6.4156	1.8640		6.9817	8.0499
H11	3.6270	2.7236	4.8629	2.1308	6.0655	1.0876	5.0003	3.0924	6.2958	6.9817		1.8640
H12	4.6200	3.4366	6.0217	2.1234	7.0266	1.0872	6.4156	2.4471	6.9817	8.0499	1.8640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.648
C1	C3	H7	116.628	C2	C1	C3	180.000
C2	C4	C6	123.648	C2	C4	H8	116.628
C3	C5	H9	121.351	C3	C5	H10	120.666
C4	C6	H11	121.351	C4	C6	H12	120.666
C5	C3	H7	119.723	C6	C4	H8	119.723
H9	C5	H10	117.983	H11	C6	H12	117.983

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

using model chemistry: MP4=FULL/6-311G**

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: MP4=FULL/6-311G**

States and conformations

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