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	hartrees
Energy at 0K	-306.295028
Energy at 298.15K	-306.299807
Nuclear repulsion energy	296.729049

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3422	3263	75.41
2	A	3156	3009	4.54
3	A	3142	2996	11.30
4	A	3122	2977	0.32
5	A	2164	2063	0.87
6	A	1584	1510	1.24
7	A	1492	1423	18.61
8	A	1209	1153	0.61
9	A	1195	1139	0.54
10	A	1033	985	3.22
11	A	1007	960	0.21
12	A	766	731	2.89
13	A	473	451	0.11
14	A	960	915	0.00
15	A	832	793	0.00
16	A	402	384	0.00
17	A	988	942	0.09
18	A	907	865	4.28
19	A	756	721	41.68
20	A	699	667	53.10
21	A	635	606	51.99
22	A	537	512	8.46
23	A	357	340	2.91
24	A	136	130	1.92
25	A	3150	3004	12.68
26	A	3130	2985	3.93
27	A	1554	1481	1.94
28	A	1450	1383	7.25
29	A	1345	1282	0.40
30	A	1301	1240	0.02
31	A	1197	1141	0.00
32	A	1084	1034	4.05
33	A	683	652	45.34
34	A	638	608	0.44
35	A	521	497	3.11
36	A	151	144	1.26

Atom	y (Å)	z (Å)
C1	0.000	0.599
C2	0.000	2.029
C3	1.222	-0.119
C4	-1.222	-0.119
C5	1.217	-1.520
C6	-1.217	-1.520
C7	0.000	-2.224
C8	0.000	3.249
H9	0.000	4.320
H10	2.164	0.435
H11	-2.164	0.435
H12	2.164	-2.065
H13	-2.164	-2.065
H14	0.000	-3.317

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4303	1.4172	1.4172	2.4429	2.4429	2.8228	2.6508	3.7211	2.1697	2.1697	3.4315	3.4315	3.9155
C2	1.4303		2.4711	2.4711	3.7515	3.7515	4.2531	1.2205	2.2907	2.6872	2.6872	4.6303	4.6303	5.3459
C3	1.4172	2.4711		2.4446	1.4011	2.8127	2.4346	3.5830	4.6036	1.0920	3.4308	2.1618	3.9055	3.4239
C4	1.4172	2.4711	2.4446		2.8127	1.4011	2.4346	3.5830	4.6036	3.4308	1.0920	3.9055	2.1618	3.4239
C5	2.4429	3.7515	1.4011	2.8127		2.4332	1.4058	4.9219	5.9648	2.1721	3.9046	1.0928	3.4241	2.1702
C6	2.4429	3.7515	2.8127	1.4011	2.4332		1.4058	4.9219	5.9648	3.9046	2.1721	3.4241	1.0928	2.1702
C7	2.8228	4.2531	2.4346	2.4346	1.4058	1.4058		5.4736	6.5438	3.4281	3.4281	2.1698	2.1698	1.0928
C8	2.6508	1.2205	3.5830	3.5830	4.9219	4.9219	5.4736		1.0702	3.5499	3.5499	5.7377	5.7377	6.5664
H9	3.7211	2.2907	4.6036	4.6036	5.9648	5.9648	6.5438	1.0702		4.4465	4.4465	6.7410	6.7410	7.6366
H10	2.1697	2.6872	1.0920	3.4308	2.1721	3.9046	3.4281	3.5499	4.4465		4.3270	2.4996	4.9975	4.3311
H11	2.1697	2.6872	3.4308	1.0920	3.9046	2.1721	3.4281	3.5499	4.4465	4.3270		4.9975	2.4996	4.3311
H12	3.4315	4.6303	2.1618	3.9055	1.0928	3.4241	2.1698	5.7377	6.7410	2.4996	4.9975		4.3278	2.5002
H13	3.4315	4.6303	3.9055	2.1618	3.4241	1.0928	2.1698	5.7377	6.7410	4.9975	2.4996	4.3278		2.5002
H14	3.9155	5.3459	3.4239	3.4239	2.1702	2.1702	1.0928	6.5664	7.6366	4.3311	4.3311	2.5002	2.5002

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.171
C1	C3	H10	119.126	C1	C4	C6	120.171
C1	C4	H11	119.126	C2	C1	C3	120.405
C2	C1	C4	120.405	C2	C8	H9	180.000
C3	C1	C4	119.190	C3	C5	C7	120.304
C3	C5	H12	119.672	C4	C6	C7	120.304
C4	C6	H13	119.672	C5	C3	H10	120.702
C5	C7	C6	119.859	C5	C7	H14	120.070
C6	C4	H11	120.702	C6	C7	H14	120.070
C7	C5	H12	120.024	C7	C6	H13	120.024

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: PBEPBE/3-21G*

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	-0.147
2	C	0.133
3	C	-0.168
4	C	-0.168
5	C	-0.194
6	C	-0.194
7	C	-0.193
8	C	-0.341
9	H	0.252
10	H	0.205
11	H	0.205
12	H	0.204
13	H	0.204
14	H	0.202

<r²>	267.680
(<r²>)^1/2	16.361

All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: PBEPBE/3-21G*

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)