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	hartrees
Energy at 0K	-229.919416
Energy at 298.15K	-229.923015
HF Energy	-229.309993
Nuclear repulsion energy	173.051649

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3215	3147
2	A_g	3133	3067
3	A_g	3121	3055
4	A_g	2225	2178
5	A_g	1626	1592
6	A_g	1487	1456
7	A_g	1356	1327
8	A_g	1131	1107
9	A_g	703	688
10	A_g	540	529
11	A_g	235	230
12	A_u	1001	980
13	A_u	921	901
14	A_u	669	655
15	A_u	165	162
16	A_u	33	33
17	B_g	999	977
18	B_g	921	902
19	B_g	651	637
20	B_g	222	218
21	B_u	3215	3147
22	B_u	3133	3067
23	B_u	3121	3055
24	B_u	1639	1604
25	B_u	1499	1467
26	B_u	1358	1329
27	B_u	1196	1170
28	B_u	1019	998
29	B_u	543	532
30	B_u	108	106

Atom	x (Å)	y (Å)
C1	0.000	0.615
C2	0.000	-0.615
C3	0.000	2.060
C4	0.000	-2.060
C5	1.126	2.813
C6	-1.126	-2.813
H7	-0.979	2.546
H8	0.979	-2.546
H9	2.119	2.364
H10	1.074	3.901
H11	-2.119	-2.364
H12	-1.074	-3.901

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2296	1.4449	2.6745	2.4694	3.6076	2.1652	3.3090	2.7480	3.4571	3.6559	4.6416
C2	1.2296		2.6745	1.4449	3.6076	2.4694	3.3090	2.1652	3.6559	4.6416	2.7480	3.4571
C3	1.4449	2.6745		4.1195	1.3544	5.0007	1.0928	4.7088	2.1410	2.1316	4.9053	6.0565
C4	2.6745	1.4449	4.1195		5.0007	1.3544	4.7088	1.0928	4.9053	6.0565	2.1410	2.1316
C5	2.4694	3.6076	1.3544	5.0007		6.0591	2.1213	5.3608	1.0899	1.0894	6.1098	7.0647
C6	3.6076	2.4694	5.0007	1.3544	6.0591		5.3608	2.1213	6.1098	7.0647	1.0899	1.0894
H7	2.1652	3.3090	1.0928	4.7088	2.1213	5.3608		5.4556	3.1032	2.4596	5.0411	6.4477
H8	3.3090	2.1652	4.7088	1.0928	5.3608	2.1213	5.4556		5.0411	6.4477	3.1032	2.4596
H9	2.7480	3.6559	2.1410	4.9053	1.0899	6.1098	3.1032	5.0411		1.8582	6.3499	7.0320
H10	3.4571	4.6416	2.1316	6.0565	1.0894	7.0647	2.4596	6.4477	1.8582		7.0320	8.0920
H11	3.6559	2.7480	4.9053	2.1410	6.1098	1.0899	5.0411	3.1032	6.3499	7.0320		1.8582
H12	4.6416	3.4571	6.0565	2.1316	7.0647	1.0894	6.4477	2.4596	7.0320	8.0920	1.8582

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.769
C1	C3	H7	116.434	C2	C1	C3	180.000
C2	C4	C6	123.769	C2	C4	H8	116.434
C3	C5	H9	121.935	C3	C5	H10	121.061
C4	C6	H11	121.935	C4	C6	H12	121.061
C5	C3	H7	119.797	C6	C4	H8	119.797
H9	C5	H10	117.004	H11	C6	H12	117.004

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

using model chemistry: MP4=FULL/3-21G

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/3-21G

States and conformations

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