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	hartrees
Energy at 0K	-308.265575
Energy at 298.15K	-308.270143
Nuclear repulsion energy	296.356785

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3415	3389	78.37
2	A	3132	3108	4.48
3	A	3119	3095	26.14
4	A	3099	3075	0.31
5	A	2145	2129	1.61
6	A	1591	1579	2.16
7	A	1485	1473	11.60
8	A	1193	1184	2.18
9	A	1173	1164	0.20
10	A	1022	1014	2.36
11	A	985	977	0.01
12	A	755	750	2.58
13	A	460	456	0.27
14	A	932	924	0.00
15	A	826	819	0.00
16	A	399	396	0.00
17	A	960	952	0.06
18	A	894	887	2.72
19	A	749	743	35.98
20	A	683	678	15.05
21	A	553	548	1.66
22	A	492	488	43.86
23	A	363	360	0.21
24	A	141	140	0.65
25	A	3128	3104	27.38
26	A	3108	3084	8.44
27	A	1562	1550	1.09
28	A	1437	1426	3.06
29	A	1326	1315	0.18
30	A	1293	1283	0.00
31	A	1160	1152	0.00
32	A	1074	1066	3.15
33	A	619	614	0.01
34	A	578	574	40.98
35	A	504	500	0.34
36	A	151	150	0.39

Atom	y (Å)	z (Å)
C1	0.000	0.601
C2	0.000	2.034
C3	1.223	-0.120
C4	-1.223	-0.120
C5	1.217	-1.522
C6	-1.217	-1.522
C7	0.000	-2.228
C8	0.000	3.256
H9	0.000	4.327
H10	2.166	0.430
H11	-2.166	0.430
H12	2.165	-2.066
H13	-2.165	-2.066
H14	0.000	-3.321

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4335	1.4195	1.4195	2.4475	2.4475	2.8289	2.6549	3.7259	2.1723	2.1723	3.4355	3.4355	3.9219
C2	1.4335		2.4775	2.4775	3.7593	3.7593	4.2624	1.2214	2.2924	2.6950	2.6950	4.6373	4.6373	5.3554
C3	1.4195	2.4775		2.4454	1.4022	2.8140	2.4366	3.5907	4.6122	1.0919	3.4327	2.1623	3.9070	3.4262
C4	1.4195	2.4775	2.4454		2.8140	1.4022	2.4366	3.5907	4.6122	3.4327	1.0919	3.9070	2.1623	3.4262
C5	2.4475	3.7593	1.4022	2.8140		2.4342	1.4068	4.9309	5.9746	2.1709	3.9059	1.0930	3.4257	2.1716
C6	2.4475	3.7593	2.8140	1.4022	2.4342		1.4068	4.9309	5.9746	3.9059	2.1709	3.4257	1.0930	2.1716
C7	2.8289	4.2624	2.4366	2.4366	1.4068	1.4068		5.4838	6.5548	3.4287	3.4287	2.1712	2.1712	1.0930
C8	2.6549	1.2214	3.5907	3.5907	4.9309	4.9309	5.4838		1.0710	3.5600	3.5600	5.7458	5.7458	6.5768
H9	3.7259	2.2924	4.6122	4.6122	5.9746	5.9746	6.5548	1.0710		4.4579	4.4579	6.7499	6.7499	7.6478
H10	2.1723	2.6950	1.0919	3.4327	2.1709	3.9059	3.4287	3.5600	4.4579		4.3312	2.4966	4.9989	4.3315
H11	2.1723	2.6950	3.4327	1.0919	3.9059	2.1709	3.4287	3.5600	4.4579	4.3312		4.9989	2.4966	4.3315
H12	3.4355	4.6373	2.1623	3.9070	1.0930	3.4257	2.1712	5.7458	6.7499	2.4966	4.9989		4.3304	2.5024
H13	3.4355	4.6373	3.9070	2.1623	3.4257	1.0930	2.1712	5.7458	6.7499	4.9989	2.4966	4.3304		2.5024
H14	3.9219	5.3554	3.4262	3.4262	2.1716	2.1716	1.0930	6.5768	7.6478	4.3315	4.3315	2.5024	2.5024

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.307
C1	C3	H10	119.183	C1	C4	C6	120.307
C1	C4	H11	119.183	C2	C1	C3	120.535
C2	C1	C4	120.535	C2	C8	H9	180.000
C3	C1	C4	118.929	C3	C5	C7	120.328
C3	C5	H12	119.613	C4	C6	C7	120.328
C4	C6	H13	119.613	C5	C3	H10	120.510
C5	C7	C6	119.800	C5	C7	H14	120.100
C6	C4	H11	120.510	C6	C7	H14	120.100
C7	C5	H12	120.059	C7	C6	H13	120.059

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: BLYP/6-31G**

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	-0.007
2	C	0.373
3	C	-0.061
4	C	-0.061
5	C	-0.062
6	C	-0.062
7	C	-0.051
8	C	-0.523
9	H	0.127
10	H	0.068
11	H	0.068
12	H	0.064
13	H	0.064
14	H	0.062

<r²>	268.438
(<r²>)^1/2	16.384

All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: BLYP/6-31G**

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)