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	hartrees
Energy at 0K	-308.062202
Energy at 298.15K	-308.066872
Nuclear repulsion energy	297.642871

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3413	3382	86.24
2	A	3134	3106	4.37
3	A	3122	3094	16.42
4	A	3103	3074	0.27
5	A	2144	2124	4.13
6	A	1599	1584	1.78
7	A	1474	1460	14.82
8	A	1199	1188	0.86
9	A	1163	1152	0.02
10	A	1024	1015	4.17
11	A	986	977	0.06
12	A	758	751	2.50
13	A	460	456	0.33
14	A	939	931	0.00
15	A	821	813	0.00
16	A	393	390	0.00
17	A	961	952	0.05
18	A	895	887	3.72
19	A	746	740	45.18
20	A	682	676	35.76
21	A	587	582	32.23
22	A	528	523	13.73
23	A	349	346	2.26
24	A	134	133	1.60
25	A	3130	3102	18.32
26	A	3112	3083	5.26
27	A	1569	1554	1.39
28	A	1429	1416	5.03
29	A	1337	1325	0.14
30	A	1289	1277	0.01
31	A	1149	1138	0.00
32	A	1072	1062	6.05
33	A	640	635	40.46
34	A	616	610	0.68
35	A	518	513	2.16
36	A	151	150	1.05

Atom	y (Å)	z (Å)
C1	0.000	0.597
C2	0.000	2.024
C3	1.217	-0.119
C4	-1.217	-0.119
C5	1.212	-1.515
C6	-1.212	-1.515
C7	0.000	-2.217
C8	0.000	3.240
H9	0.000	4.311
H10	2.159	0.432
H11	-2.159	0.432
H12	2.159	-2.059
H13	-2.159	-2.059
H14	0.000	-3.310

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4268	1.4122	1.4122	2.4353	2.4353	2.8148	2.6429	3.7132	2.1650	2.1650	3.4230	3.4230	3.9071
C2	1.4268		2.4648	2.4648	3.7410	3.7410	4.2416	1.2162	2.2864	2.6823	2.6823	4.6186	4.6186	5.3339
C3	1.4122	2.4648		2.4336	1.3958	2.8009	2.4254	3.5732	4.5940	1.0915	3.4203	2.1562	3.8933	3.4145
C4	1.4122	2.4648	2.4336		2.8009	1.3958	2.4254	3.5732	4.5940	3.4203	1.0915	3.8933	2.1562	3.4145
C5	2.4353	3.7410	1.3958	2.8009		2.4230	1.4003	4.9074	5.9504	2.1655	3.8924	1.0924	3.4141	2.1652
C6	2.4353	3.7410	2.8009	1.3958	2.4230		1.4003	4.9074	5.9504	3.8924	2.1655	3.4141	1.0924	2.1652
C7	2.8148	4.2416	2.4254	2.4254	1.4003	1.4003		5.4577	6.5280	3.4176	3.4176	2.1649	2.1649	1.0923
C8	2.6429	1.2162	3.5732	3.5732	4.9074	4.9074	5.4577		1.0702	3.5420	3.5420	5.7221	5.7221	6.5501
H9	3.7132	2.2864	4.5940	4.5940	5.9504	5.9504	6.5280	1.0702		4.4387	4.4387	6.7253	6.7253	7.6203
H10	2.1650	2.6823	1.0915	3.4203	2.1655	3.8924	3.4176	3.5420	4.4387		4.3174	2.4909	4.9848	4.3199
H11	2.1650	2.6823	3.4203	1.0915	3.8924	2.1655	3.4176	3.5420	4.4387	4.3174		4.9848	2.4909	4.3199
H12	3.4230	4.6186	2.1562	3.8933	1.0924	3.4141	2.1649	5.7221	6.7253	2.4909	4.9848		4.3181	2.4953
H13	3.4230	4.6186	3.8933	2.1562	3.4141	1.0924	2.1649	5.7221	6.7253	4.9848	2.4909	4.3181		2.4953
H14	3.9071	5.3339	3.4145	3.4145	2.1652	2.1652	1.0923	6.5501	7.6203	4.3199	4.3199	2.4953	2.4953

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.284
C1	C3	H10	119.152	C1	C4	C6	120.284
C1	C4	H11	119.152	C2	C1	C3	120.500
C2	C1	C4	120.500	C2	C8	H9	180.000
C3	C1	C4	119.000	C3	C5	C7	120.313
C3	C5	H12	119.625	C4	C6	C7	120.313
C4	C6	H13	119.625	C5	C3	H10	120.565
C5	C7	C6	119.806	C5	C7	H14	120.097
C6	C4	H11	120.565	C6	C7	H14	120.097
C7	C5	H12	120.062	C7	C6	H13	120.062

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: PBEPBE/6-311G**

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	-0.204
2	C	0.066
3	C	-0.021
4	C	-0.021
5	C	-0.097
6	C	-0.097
7	C	-0.086
8	C	-0.145
9	H	0.105
10	H	0.099
11	H	0.099
12	H	0.100
13	H	0.100
14	H	0.101

<r²>	266.617
(<r²>)^1/2	16.328

All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: PBEPBE/6-311G**

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)