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	hartrees
Energy at 0K	-308.327518
Energy at 298.15K	-308.332576
Nuclear repulsion energy	297.730187

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3510	3376	78.42
2	A	3231	3108	8.88
3	A	3215	3093	23.69
4	A	3194	3073	0.41
5	A	2221	2137	1.34
6	A	1660	1597	2.06
7	A	1550	1491	17.73
8	A	1244	1197	1.51
9	A	1234	1187	0.20
10	A	1066	1026	3.17
11	A	1035	996	0.04
12	A	788	758	3.13
13	A	484	465	0.14
14	A	1001	963	0.00
15	A	877	844	0.00
16	A	421	405	0.00
17	A	1033	994	0.17
18	A	957	920	4.34
19	A	799	768	41.29
20	A	723	695	34.24
21	A	657	632	68.79
22	A	580	557	2.07
23	A	383	369	2.77
24	A	148	142	1.28
25	A	3224	3101	31.07
26	A	3204	3082	5.43
27	A	1628	1566	1.42
28	A	1502	1445	5.52
29	A	1388	1336	0.27
30	A	1348	1297	0.08
31	A	1224	1177	0.00
32	A	1122	1079	3.63
33	A	702	676	52.87
34	A	654	629	0.93
35	A	542	522	4.35
36	A	165	159	0.95

Atom	y (Å)	z (Å)
C1	0.000	0.597
C2	0.000	2.028
C3	1.216	-0.120
C4	-1.216	-0.120
C5	1.212	-1.516
C6	-1.212	-1.516
C7	0.000	-2.219
C8	0.000	3.243
H9	0.000	4.308
H10	2.153	0.426
H11	-2.153	0.426
H12	2.153	-2.056
H13	-2.153	-2.056
H14	0.000	-3.304

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4314	1.4115	1.4115	2.4357	2.4357	2.8153	2.6468	3.7111	2.1596	2.1596	3.4167	3.4167	3.9006
C2	1.4314		2.4684	2.4684	3.7457	3.7457	4.2467	1.2155	2.2797	2.6833	2.6833	4.6171	4.6171	5.3320
C3	1.4115	2.4684		2.4318	1.3962	2.8004	2.4253	3.5766	4.5918	1.0846	3.4128	2.1511	3.8857	3.4081
C4	1.4115	2.4684	2.4318		2.8004	1.3962	2.4253	3.5766	4.5918	3.4128	1.0846	3.8857	2.1511	3.4081
C5	2.4357	3.7457	1.3962	2.8004		2.4232	1.4005	4.9116	5.9487	2.1586	3.8850	1.0853	3.4077	2.1596
C6	2.4357	3.7457	2.8004	1.3962	2.4232		1.4005	4.9116	5.9487	3.8850	2.1586	3.4077	1.0853	2.1596
C7	2.8153	4.2467	2.4253	2.4253	1.4005	1.4005		5.4622	6.5264	3.4104	3.4104	2.1591	2.1591	1.0853
C8	2.6468	1.2155	3.5766	3.5766	4.9116	4.9116	5.4622		1.0642	3.5456	3.5456	5.7205	5.7205	6.5475
H9	3.7111	2.2797	4.5918	4.5918	5.9487	5.9487	6.5264	1.0642		4.4385	4.4385	6.7184	6.7184	7.6117
H10	2.1596	2.6833	1.0846	3.4128	2.1586	3.8850	3.4104	3.5456	4.4385		4.3057	2.4827	4.9703	4.3069
H11	2.1596	2.6833	3.4128	1.0846	3.8850	2.1586	3.4104	3.5456	4.4385	4.3057		4.9703	2.4827	4.3069
H12	3.4167	4.6171	2.1511	3.8857	1.0853	3.4077	2.1591	5.7205	6.7184	2.4827	4.9703		4.3060	2.4884
H13	3.4167	4.6171	3.8857	2.1511	3.4077	1.0853	2.1591	5.7205	6.7184	4.9703	2.4827	4.3060		2.4884
H14	3.9006	5.3320	3.4081	3.4081	2.1596	2.1596	1.0853	6.5475	7.6117	4.3069	4.3069	2.4884	2.4884

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.343
C1	C3	H10	119.229	C1	C4	C6	120.343
C1	C4	H11	119.229	C2	C1	C3	120.519
C2	C1	C4	120.519	C2	C8	H9	180.000
C3	C1	C4	118.961	C3	C5	C7	120.277
C3	C5	H12	119.666	C4	C6	C7	120.277
C4	C6	H13	119.666	C5	C3	H10	120.428
C5	C7	C6	119.800	C5	C7	H14	120.100
C6	C4	H11	120.428	C6	C7	H14	120.100
C7	C5	H12	120.058	C7	C6	H13	120.058

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: B3LYP/6-31G

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	0.078
2	C	0.058
3	C	-0.081
4	C	-0.081
5	C	-0.139
6	C	-0.139
7	C	-0.111
8	C	-0.506
9	H	0.243
10	H	0.143
11	H	0.143
12	H	0.131
13	H	0.131
14	H	0.130

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: B3LYP/6-31G

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)