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	hartrees
Energy at 0K	-308.092554
Energy at 298.15K	-308.097249
Nuclear repulsion energy	298.200995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3400	3376	88.36
2	A	3130	3108	4.91
3	A	3118	3097	13.82
4	A	3099	3078	0.40
5	A	2142	2128	7.05
6	A	1597	1586	1.73
7	A	1476	1466	13.84
8	A	1199	1191	1.01
9	A	1164	1156	0.03
10	A	1025	1018	3.84
11	A	989	983	0.03
12	A	758	753	2.27
13	A	459	456	0.35
14	A	946	940	0.00
15	A	825	819	0.00
16	A	395	392	0.00
17	A	966	960	0.10
18	A	903	897	3.76
19	A	751	746	39.82
20	A	685	681	33.37
21	A	587	583	37.56
22	A	530	527	9.83
23	A	353	350	2.77
24	A	135	134	1.50
25	A	3126	3104	17.03
26	A	3108	3086	4.68
27	A	1566	1556	1.36
28	A	1432	1422	4.81
29	A	1334	1325	0.18
30	A	1293	1284	0.01
31	A	1149	1141	0.00
32	A	1073	1065	5.56
33	A	633	629	40.55
34	A	615	611	1.41
35	A	518	514	2.44
36	A	151	150	1.05

Atom	y (Å)	z (Å)
C1	0.000	0.597
C2	0.000	2.021
C3	1.214	-0.120
C4	-1.214	-0.120
C5	1.209	-1.512
C6	-1.209	-1.512
C7	0.000	-2.214
C8	0.000	3.235
H9	0.000	4.305
H10	2.154	0.431
H11	-2.154	0.431
H12	2.155	-2.055
H13	-2.155	-2.055
H14	0.000	-3.304

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4245	1.4095	1.4095	2.4308	2.4308	2.8103	2.6385	3.7081	2.1606	2.1606	3.4167	3.4167	3.9008
C2	1.4245		2.4610	2.4610	3.7345	3.7345	4.2348	1.2140	2.2836	2.6773	2.6773	4.6104	4.6104	5.3253
C3	1.4095	2.4610		2.4278	1.3927	2.7944	2.4204	3.5677	4.5879	1.0899	3.4129	2.1517	3.8851	3.4081
C4	1.4095	2.4610	2.4278		2.7944	1.3927	2.4204	3.5677	4.5879	3.4129	1.0899	3.8851	2.1517	3.4081
C5	2.4308	3.7345	1.3927	2.7944		2.4174	1.3974	4.8990	5.9414	2.1615	3.8843	1.0907	3.4072	2.1614
C6	2.4308	3.7345	2.7944	1.3927	2.4174		1.3974	4.8990	5.9414	3.8843	2.1615	3.4072	1.0907	2.1614
C7	2.8103	4.2348	2.4204	2.4204	1.3974	1.3974		5.4488	6.5184	3.4113	3.4113	2.1610	2.1610	1.0906
C8	2.6385	1.2140	3.5677	3.5677	4.8990	4.8990	5.4488		1.0696	3.5358	3.5358	5.7119	5.7119	6.5393
H9	3.7081	2.2836	4.5879	4.5879	5.9414	5.9414	6.5184	1.0696		4.4321	4.4321	6.7146	6.7146	7.6090
H10	2.1606	2.6773	1.0899	3.4129	2.1615	3.8843	3.4113	3.5358	4.4321		4.3085	2.4860	4.9750	4.3122
H11	2.1606	2.6773	3.4129	1.0899	3.8843	2.1615	3.4113	3.5358	4.4321	4.3085		4.9750	2.4860	4.3122
H12	3.4167	4.6104	2.1517	3.8851	1.0907	3.4072	2.1610	5.7119	6.7146	2.4860	4.9750		4.3102	2.4912
H13	3.4167	4.6104	3.8851	2.1517	3.4072	1.0907	2.1610	5.7119	6.7146	4.9750	2.4860	4.3102		2.4912
H14	3.9008	5.3253	3.4081	3.4081	2.1614	2.1614	1.0906	6.5393	7.6090	4.3122	4.3122	2.4912	2.4912

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.331
C1	C3	H10	119.085	C1	C4	C6	120.331
C1	C4	H11	119.085	C2	C1	C3	120.544
C2	C1	C4	120.544	C2	C8	H9	180.000
C3	C1	C4	118.911	C3	C5	C7	120.334
C3	C5	H12	119.597	C4	C6	C7	120.334
C4	C6	H13	119.597	C5	C3	H10	120.584
C5	C7	C6	119.757	C5	C7	H14	120.121
C6	C4	H11	120.584	C6	C7	H14	120.121
C7	C5	H12	120.068	C7	C6	H13	120.068

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: PBEPBE/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	0.135
2	C	0.074
3	C	-0.113
4	C	-0.113
5	C	-0.095
6	C	-0.095
7	C	-0.101
8	C	-0.329
9	H	0.127
10	H	0.100
11	H	0.100
12	H	0.104
13	H	0.104
14	H	0.103

<r²>	265.942
(<r²>)^1/2	16.308

All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)