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	hartrees
Energy at 0K	-304.219787
Energy at 298.15K	-304.224048
Nuclear repulsion energy	294.197914

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3611	3299	185.84
2	A	3414	3119	3.08
3	A	3401	3107	7.16
4	A	3384	3092	0.05
5	A	2302	2103	35.39
6	A	1698	1551	2.96
7	A	1576	1440	26.61
8	A	1254	1145	1.39
9	A	1227	1121	0.20
10	A	1077	984	0.01
11	A	1030	941	0.54
12	A	785	717	1.43
13	A	471	431	0.15
14	A	1000	914	0.00
15	A	870	795	0.00
16	A	408	372	0.00
17	A	1018	930	0.01
18	A	940	859	1.62
19	A	775	708	24.46
20	A	711	650	11.13
21	A	656	600	16.86
22	A	543	496	4.76
23	A	359	328	0.62
24	A	138	126	0.74
25	A	3408	3113	14.25
26	A	3393	3100	0.05
27	A	1670	1526	1.00
28	A	1523	1391	14.57
29	A	1380	1261	0.30
30	A	1350	1233	0.10
31	A	1218	1113	0.00
32	A	1131	1033	0.07
33	A	691	631	19.26
34	A	638	583	0.03
35	A	529	484	0.64
36	A	153	140	0.58

Atom	y (Å)	z (Å)
C1	0.000	0.603
C2	0.000	2.058
C3	1.231	-0.123
C4	-1.231	-0.123
C5	1.225	-1.534
C6	-1.225	-1.534
C7	0.000	-2.243
C8	0.000	3.278
H9	0.000	4.364
H10	2.185	0.432
H11	-2.185	0.432
H12	2.182	-2.085
H13	-2.182	-2.085
H14	0.000	-3.347

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4552	1.4295	1.4295	2.4635	2.4635	2.8461	2.6745	3.7606	2.1922	2.1922	3.4624	3.4624	3.9502
C2	1.4552		2.5051	2.5051	3.7957	3.7957	4.3013	1.2193	2.3054	2.7244	2.7244	4.6829	4.6829	5.4055
C3	1.4295	2.5051		2.4621	1.4109	2.8323	2.4510	3.6170	4.6530	1.1041	3.4613	2.1801	3.9365	3.4507
C4	1.4295	2.5051	2.4621		2.8323	1.4109	2.4510	3.6170	4.6530	3.4613	1.1041	3.9365	2.1801	3.4507
C5	2.4635	3.7957	1.4109	2.8323		2.4496	1.4150	4.9654	6.0239	2.1881	3.9364	1.1042	3.4509	2.1878
C6	2.4635	3.7957	2.8323	1.4109	2.4496		1.4150	4.9654	6.0239	3.9364	2.1881	3.4509	1.1042	2.1878
C7	2.8461	4.3013	2.4510	2.4510	1.4150	1.4150		5.5206	6.6067	3.4539	3.4539	2.1875	2.1875	1.1042
C8	2.6745	1.2193	3.6170	3.6170	4.9654	4.9654	5.5206		1.0861	3.5883	3.5883	5.7898	5.7898	6.6248
H9	3.7606	2.3054	4.6530	4.6530	6.0239	6.0239	6.6067	1.0861		4.4987	4.4987	6.8081	6.8081	7.7109
H10	2.1922	2.7244	1.1041	3.4613	2.1881	3.9364	3.4539	3.5883	4.4987		4.3709	2.5169	5.0406	4.3652
H11	2.1922	2.7244	3.4613	1.1041	3.9364	2.1881	3.4539	3.5883	4.4987	4.3709		5.0406	2.5169	4.3652
H12	3.4624	4.6829	2.1801	3.9365	1.1042	3.4509	2.1875	5.7898	6.8081	2.5169	5.0406		4.3636	2.5204
H13	3.4624	4.6829	3.9365	2.1801	3.4509	1.1042	2.1875	5.7898	6.8081	5.0406	2.5169	4.3636		2.5204
H14	3.9502	5.4055	3.4507	3.4507	2.1878	2.1878	1.1042	6.6248	7.7109	4.3652	4.3652	2.5204	2.5204

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.298
C1	C3	H10	119.269	C1	C4	C6	120.298
C1	C4	H11	119.269	C2	C1	C3	120.550
C2	C1	C4	120.550	C2	C8	H9	180.000
C3	C1	C4	118.900	C3	C5	C7	120.303
C3	C5	H12	119.678	C4	C6	C7	120.303
C4	C6	H13	119.678	C5	C3	H10	120.434
C5	C7	C6	119.899	C5	C7	H14	120.051
C6	C4	H11	120.434	C6	C7	H14	120.051
C7	C5	H12	120.019	C7	C6	H13	120.019

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: PBEPBE/STO-3G

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	-0.012
2	C	-0.041
3	C	-0.073
4	C	-0.073
5	C	-0.083
6	C	-0.083
7	C	-0.081
8	C	-0.130
9	H	0.121
10	H	0.094
11	H	0.094
12	H	0.089
13	H	0.089
14	H	0.089

<r²>	270.327
(<r²>)^1/2	16.442

All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: PBEPBE/STO-3G

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)