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	hartrees
Energy at 0K	-231.950032
Energy at 298.15K	-231.953957
HF Energy	-231.950032
Nuclear repulsion energy	175.894989

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3261	3135	0.00
2	A_g	3168	3045	0.00
3	A_g	3155	3032	0.00
4	A_g	2316	2226	0.00
5	A_g	1662	1597	0.00
6	A_g	1435	1379	0.00
7	A_g	1321	1270	0.00
8	A_g	1087	1044	0.00
9	A_g	729	701	0.00
10	A_g	548	527	0.00
11	A_g	229	221	0.00
12	A_u	1016	976	32.31
13	A_u	955	918	84.72
14	A_u	689	662	11.41
15	A_u	180	173	6.93
16	A_u	48	47	0.14
17	B_g	1011	971	0.00
18	B_g	955	918	0.00
19	B_g	717	689	0.00
20	B_g	385	370	0.00
21	B_u	3261	3134	9.91
22	B_u	3168	3045	6.57
23	B_u	3155	3033	15.08
24	B_u	1694	1628	31.28
25	B_u	1457	1400	6.84
26	B_u	1319	1268	3.89
27	B_u	1224	1177	15.77
28	B_u	1019	980	1.48
29	B_u	529	508	12.07
30	B_u	110	106	2.64

Atom	x (Å)	y (Å)
C1	0.000	0.605
C2	0.000	-0.605
C3	0.000	2.017
C4	0.000	-2.017
C5	1.100	2.772
C6	-1.100	-2.772
H7	-0.975	2.496
H8	0.975	-2.496
H9	2.088	2.331
H10	1.030	3.852
H11	-2.088	-2.331
H12	-1.030	-3.852

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2092	1.4122	2.6214	2.4308	3.5515	2.1281	3.2505	2.7093	3.4067	3.6023	4.5739
C2	1.2092		2.6214	1.4122	3.5515	2.4308	3.2505	2.1281	3.6023	4.5739	2.7093	3.4067
C3	1.4122	2.6214		4.0336	1.3345	4.9137	1.0865	4.6171	2.1118	2.1045	4.8230	5.9583
C4	2.6214	1.4122	4.0336		4.9137	1.3345	4.6171	1.0865	4.8230	5.9583	2.1118	2.1045
C5	2.4308	3.5515	1.3345	4.9137		5.9650	2.0934	5.2699	1.0823	1.0819	6.0170	6.9581
C6	3.5515	2.4308	4.9137	1.3345	5.9650		5.2699	2.0934	6.0170	6.9581	1.0823	1.0819
H7	2.1281	3.2505	1.0865	4.6171	2.0934	5.2699		5.3597	3.0678	2.4205	4.9536	6.3482
H8	3.2505	2.1281	4.6171	1.0865	5.2699	2.0934	5.3597		4.9536	6.3482	3.0678	2.4205
H9	2.7093	3.6023	2.1118	4.8230	1.0823	6.0170	3.0678	4.9536		1.8529	6.2587	6.9245
H10	3.4067	4.5739	2.1045	5.9583	1.0819	6.9581	2.4205	6.3482	1.8529		6.9245	7.9744
H11	3.6023	2.7093	4.8230	2.1118	6.0170	1.0823	4.9536	3.0678	6.2587	6.9245		1.8529
H12	4.5739	3.4067	5.9583	2.1045	6.9581	1.0819	6.3482	2.4205	6.9245	7.9744	1.8529

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.474
C1	C3	H7	116.183	C2	C1	C3	180.000
C2	C4	C6	124.474	C2	C4	H8	116.183
C3	C5	H9	121.450	C3	C5	H10	120.773
C4	C6	H11	121.450	C4	C6	H12	120.773
C5	C3	H7	119.343	C6	C4	H8	119.343
H9	C5	H10	117.777	H11	C6	H12	117.777

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

using model chemistry: HSEh1PBE/cc-pVTZ

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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Number	Element	Mulliken
1	C	-0.011
2	C	-0.011
3	C	-0.124
4	C	-0.124
5	C	-0.246
6	C	-0.246
7	H	0.136
8	H	0.136
9	H	0.122
10	H	0.123
11	H	0.122
12	H	0.123

	x	y	z
x	10.109	4.505	0.000
y	4.505	20.795	0.000
z	0.000	0.000	5.389

<r²>	246.481
(<r²>)^1/2	15.700

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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