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	hartrees
Energy at 0K	-304.435237
Energy at 298.15K	-304.439414
Nuclear repulsion energy	292.812822

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3580	3313	168.22
2	A	3373	3121	1.72
3	A	3360	3109	3.75
4	A	3344	3094	0.09
5	A	2269	2100	34.46
6	A	1663	1539	3.29
7	A	1560	1443	24.04
8	A	1231	1139	1.92
9	A	1217	1126	1.41
10	A	1059	980	0.01
11	A	1017	941	0.34
12	A	773	715	1.68
13	A	467	432	0.09
14	A	988	914	0.00
15	A	861	797	0.00
16	A	404	374	0.00
17	A	1004	929	0.01
18	A	929	859	1.47
19	A	765	707	24.12
20	A	701	649	8.10
21	A	645	596	16.06
22	A	534	494	4.30
23	A	355	328	0.51
24	A	137	127	0.64
25	A	3366	3115	7.78
26	A	3353	3102	0.00
27	A	1637	1515	1.15
28	A	1507	1394	11.63
29	A	1369	1267	0.48
30	A	1304	1206	0.00
31	A	1212	1122	0.00
32	A	1117	1033	0.01
33	A	680	629	18.66
34	A	634	587	0.04
35	A	522	483	0.53
36	A	154	142	0.52

Atom	y (Å)	z (Å)
C1	0.000	0.607
C2	0.000	2.071
C3	1.238	-0.124
C4	-1.238	-0.124
C5	1.231	-1.542
C6	-1.231	-1.542
C7	0.000	-2.254
C8	0.000	3.292
H9	0.000	4.379
H10	2.195	0.431
H11	-2.195	0.431
H12	2.190	-2.094
H13	-2.190	-2.094
H14	0.000	-3.360

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4638	1.4375	1.4375	2.4770	2.4770	2.8614	2.6850	3.7720	2.2021	2.2021	3.4776	3.4776	3.9677
C2	1.4638		2.5198	2.5198	3.8171	3.8171	4.3251	1.2212	2.3083	2.7401	2.7401	4.7058	4.7058	5.4314
C3	1.4375	2.5198		2.4755	1.4182	2.8474	2.4638	3.6334	4.6701	1.1063	3.4773	2.1884	3.9537	3.4652
C4	1.4375	2.5198	2.4755		2.8474	1.4182	2.4638	3.6334	4.6701	3.4773	1.1063	3.9537	2.1884	3.4652
C5	2.4770	3.8171	1.4182	2.8474		2.4627	1.4224	4.9886	6.0479	2.1956	3.9537	1.1063	3.4656	2.1961
C6	2.4770	3.8171	2.8474	1.4182	2.4627		1.4224	4.9886	6.0479	3.9537	2.1956	3.4656	1.1063	2.1961
C7	2.8614	4.3251	2.4638	2.4638	1.4224	1.4224		5.5464	6.6334	3.4680	3.4680	2.1959	2.1959	1.1063
C8	2.6850	1.2212	3.6334	3.6334	4.9886	4.9886	5.5464		1.0870	3.6064	3.6064	5.8145	5.8145	6.6527
H9	3.7720	2.3083	4.6701	4.6701	6.0479	6.0479	6.6334	1.0870		4.5176	4.5176	6.8338	6.8338	7.7397
H10	2.2021	2.7401	1.1063	3.4773	2.1956	3.9537	3.4680	3.6064	4.5176		4.3900	2.5249	5.0600	4.3808
H11	2.2021	2.7401	3.4773	1.1063	3.9537	2.1956	3.4680	3.6064	4.5176	4.3900		5.0600	2.5249	4.3808
H12	3.4776	4.7058	2.1884	3.9537	1.1063	3.4656	2.1959	5.8145	6.8338	2.5249	5.0600		4.3801	2.5298
H13	3.4776	4.7058	3.9537	2.1884	3.4656	1.1063	2.1959	5.8145	6.8338	5.0600	2.5249	4.3801		2.5298
H14	3.9677	5.4314	3.4652	3.4652	2.1961	2.1961	1.1063	6.6527	7.7397	4.3808	4.3808	2.5298	2.5298

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.308
C1	C3	H10	119.346	C1	C4	C6	120.308
C1	C4	H11	119.346	C2	C1	C3	120.567
C2	C1	C4	120.567	C2	C8	H9	180.000
C3	C1	C4	118.866	C3	C5	C7	120.302
C3	C5	H12	119.676	C4	C6	C7	120.302
C4	C6	H13	119.676	C5	C3	H10	120.346
C5	C7	C6	119.915	C5	C7	H14	120.042
C6	C4	H11	120.346	C6	C7	H14	120.042
C7	C5	H12	120.022	C7	C6	H13	120.022

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: BLYP/STO-3G

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	-0.008
2	C	-0.041
3	C	-0.066
4	C	-0.066
5	C	-0.075
6	C	-0.075
7	C	-0.073
8	C	-0.125
9	H	0.115
10	H	0.086
11	H	0.086
12	H	0.081
13	H	0.081
14	H	0.081

<r²>	272.838
(<r²>)^1/2	16.518

All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: BLYP/STO-3G

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)