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	hartrees
Energy at 0K	-308.348148
Energy at 298.15K	-308.353129
Nuclear repulsion energy	296.185641

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3499	3364	89.35
2	A	3237	3112	13.85
3	A	3216	3092	21.70
4	A	3195	3071	0.45
5	A	2189	2104	5.85
6	A	1649	1586	3.07
7	A	1520	1461	23.34
8	A	1228	1180	0.92
9	A	1220	1173	0.01
10	A	1048	1008	6.59
11	A	1013	974	0.02
12	A	772	742	3.43
13	A	473	454	0.18
14	A	1025	985	0.00
15	A	889	855	0.00
16	A	418	402	0.00
17	A	1045	1005	0.27
18	A	971	934	7.85
19	A	806	775	79.11
20	A	721	694	40.19
21	A	671	645	75.75
22	A	565	543	7.35
23	A	377	362	4.23
24	A	151	145	2.13
25	A	3226	3101	34.51
26	A	3204	3080	3.30
27	A	1617	1555	1.92
28	A	1473	1416	7.31
29	A	1376	1323	0.28
30	A	1346	1294	0.22
31	A	1207	1160	0.00
32	A	1106	1064	8.32
33	A	700	672	66.25
34	A	637	613	0.47
35	A	529	508	4.84
36	A	153	147	1.54

Atom	y (Å)	z (Å)
C1	0.000	0.599
C2	0.000	2.037
C3	1.222	-0.120
C4	-1.222	-0.120
C5	1.219	-1.524
C6	-1.219	-1.524
C7	0.000	-2.232
C8	0.000	3.262
H9	0.000	4.328
H10	2.161	0.428
H11	-2.161	0.428
H12	2.162	-2.066
H13	-2.162	-2.066
H14	0.000	-3.319

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4381	1.4178	1.4178	2.4485	2.4485	2.8308	2.6626	3.7287	2.1675	2.1675	3.4314	3.4314	3.9181
C2	1.4381		2.4789	2.4789	3.7643	3.7643	4.2689	1.2245	2.2906	2.6939	2.6939	4.6376	4.6376	5.3561
C3	1.4178	2.4789		2.4445	1.4049	2.8166	2.4404	3.5953	4.6121	1.0867	3.4271	2.1612	3.9038	3.4250
C4	1.4178	2.4789	2.4445		2.8166	1.4049	2.4404	3.5953	4.6121	3.4271	1.0867	3.9038	2.1612	3.4250
C5	2.4485	3.7643	1.4049	2.8166		2.4379	1.4093	4.9388	5.9777	2.1680	3.9033	1.0872	3.4239	2.1695
C6	2.4485	3.7643	2.8166	1.4049	2.4379		1.4093	4.9388	5.9777	3.9033	2.1680	3.4239	1.0872	2.1695
C7	2.8308	4.2689	2.4404	2.4404	1.4093	1.4093		5.4934	6.5595	3.4271	3.4271	2.1682	2.1682	1.0873
C8	2.6626	1.2245	3.5953	3.5953	4.9388	4.9388	5.4934		1.0661	3.5632	3.5632	5.7493	5.7493	6.5807
H9	3.7287	2.2906	4.6121	4.6121	5.9777	5.9777	6.5595	1.0661		4.4580	4.4580	6.7491	6.7491	7.6467
H10	2.1675	2.6939	1.0867	3.4271	2.1680	3.9033	3.4271	3.5632	4.4580		4.3215	2.4941	4.9905	4.3257
H11	2.1675	2.6939	3.4271	1.0867	3.9033	2.1680	3.4271	3.5632	4.4580	4.3215		4.9905	2.4941	4.3257
H12	3.4314	4.6376	2.1612	3.9038	1.0872	3.4239	2.1682	5.7493	6.7491	2.4941	4.9905		4.3236	2.4988
H13	3.4314	4.6376	3.9038	2.1612	3.4239	1.0872	2.1682	5.7493	6.7491	4.9905	2.4941	4.3236		2.4988
H14	3.9181	5.3561	3.4250	3.4250	2.1695	2.1695	1.0873	6.5807	7.6467	4.3257	4.3257	2.4988	2.4988

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.318
C1	C3	H10	119.276	C1	C4	C6	120.318
C1	C4	H11	119.276	C2	C1	C3	120.451
C2	C1	C4	120.451	C2	C8	H9	180.000
C3	C1	C4	119.097	C3	C5	C7	120.260
C3	C5	H12	119.731	C4	C6	C7	120.260
C4	C6	H13	119.731	C5	C3	H10	120.407
C5	C7	C6	119.747	C5	C7	H14	120.126
C6	C4	H11	120.407	C6	C7	H14	120.126
C7	C5	H12	120.010	C7	C6	H13	120.010

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: B3LYP/SDD

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	0.290
2	C	0.094
3	C	-0.371
4	C	-0.371
5	C	-0.200
6	C	-0.200
7	C	-0.225
8	C	-0.452
9	H	0.280
10	H	0.242
11	H	0.242
12	H	0.223
13	H	0.223
14	H	0.224

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)