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	hartrees
Energy at 0K	-231.911209
Energy at 298.15K	-231.914983
HF Energy	-231.635442
Nuclear repulsion energy	174.656864

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3299	3137	0.00
2	A_g	3204	3047	0.00
3	A_g	3194	3038	0.00
4	A_g	2271	2160	0.00
5	A_g	1658	1576	0.00
6	A_g	1457	1385	0.00
7	A_g	1336	1270	0.00
8	A_g	1098	1044	0.00
9	A_g	726	690	0.00
10	A_g	526	500	0.00
11	A_g	223	212	0.00
12	A_u	1009	960	48.52
13	A_u	937	891	89.99
14	A_u	681	647	13.65
15	A_u	177	168	7.70
16	A_u	43	41	0.11
17	B_g	1005	956	0.00
18	B_g	937	892	0.00
19	B_g	681	648	0.00
20	B_g	333	316	0.00
21	B_u	3299	3137	15.68
22	B_u	3203	3046	12.79
23	B_u	3194	3038	15.25
24	B_u	1685	1602	43.10
25	B_u	1478	1406	5.56
26	B_u	1333	1268	2.64
27	B_u	1228	1168	19.70
28	B_u	1026	976	0.44
29	B_u	531	505	10.88
30	B_u	110	104	2.86

Atom	x (Å)	y (Å)
C1	0.000	0.612
C2	0.000	-0.612
C3	0.000	2.034
C4	0.000	-2.034
C5	1.113	2.791
C6	-1.113	-2.791
H7	-0.972	2.518
H8	0.972	-2.518
H9	2.101	2.346
H10	1.046	3.871
H11	-2.101	-2.346
H12	-1.046	-3.871

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2232	1.4222	2.6455	2.4469	3.5796	2.1400	3.2772	2.7243	3.4227	3.6279	4.6026
C2	1.2232		2.6455	1.4222	3.5796	2.4469	3.2772	2.1400	3.6279	4.6026	2.7243	3.4227
C3	1.4222	2.6455		4.0677	1.3461	4.9512	1.0863	4.6545	2.1237	2.1136	4.8578	5.9964
C4	2.6455	1.4222	4.0677		4.9512	1.3461	4.6545	1.0863	4.8578	5.9964	2.1237	2.1136
C5	2.4469	3.5796	1.3461	4.9512		6.0088	2.1035	5.3104	1.0826	1.0822	6.0594	7.0023
C6	3.5796	2.4469	4.9512	1.3461	6.0088		5.3104	2.1035	6.0594	7.0023	1.0826	1.0822
H7	2.1400	3.2772	1.0863	4.6545	2.1035	5.3104		5.3984	3.0778	2.4296	4.9934	6.3890
H8	3.2772	2.1400	4.6545	1.0863	5.3104	2.1035	5.3984		4.9934	6.3890	3.0778	2.4296
H9	2.7243	3.6279	2.1237	4.8578	1.0826	6.0594	3.0778	4.9934		1.8536	6.2985	6.9678
H10	3.4227	4.6026	2.1136	5.9964	1.0822	7.0023	2.4296	6.3890	1.8536		6.9678	8.0188
H11	3.6279	2.7243	4.8578	2.1237	6.0594	1.0826	4.9934	3.0778	6.2985	6.9678		1.8536
H12	4.6026	3.4227	5.9964	2.1136	7.0023	1.0822	6.3890	2.4296	6.9678	8.0188	1.8536

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.202
C1	C3	H7	116.467	C2	C1	C3	180.000
C2	C4	C6	124.202	C2	C4	H8	116.467
C3	C5	H9	121.575	C3	C5	H10	120.626
C4	C6	H11	121.575	C4	C6	H12	120.626
C5	C3	H7	119.332	C6	C4	H8	119.332
H9	C5	H10	117.799	H11	C6	H12	117.799

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

using model chemistry: B2PLYP=FULL/6-31+G**

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: B2PLYP=FULL/6-31+G**

States and conformations

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