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	hartrees
Energy at 0K	-308.050521
Energy at 298.15K	-308.055069
Nuclear repulsion energy	297.612213

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3400	3365	68.89
2	A	3132	3099	6.11
3	A	3119	3087	23.74
4	A	3099	3067	0.34
5	A	2145	2123	4.09
6	A	1605	1588	1.66
7	A	1482	1467	14.84
8	A	1202	1189	0.82
9	A	1170	1158	0.01
10	A	1027	1016	4.20
11	A	988	978	0.05
12	A	759	751	2.52
13	A	461	456	0.34
14	A	920	910	0.00
15	A	814	806	0.00
16	A	393	389	0.00
17	A	947	937	0.09
18	A	885	876	4.10
19	A	742	734	48.68
20	A	679	672	38.43
21	A	549	543	6.32
22	A	497	492	43.52
23	A	344	341	0.64
24	A	133	132	1.46
25	A	3128	3095	27.65
26	A	3108	3076	7.05
27	A	1573	1557	1.45
28	A	1436	1421	5.12
29	A	1340	1326	0.15
30	A	1296	1283	0.01
31	A	1155	1143	0.00
32	A	1076	1064	6.07
33	A	617	611	0.07
34	A	596	590	45.32
35	A	514	509	0.36
36	A	150	148	0.93

Atom	y (Å)	z (Å)
C1	0.000	0.598
C2	0.000	2.024
C3	1.216	-0.120
C4	-1.216	-0.120
C5	1.211	-1.515
C6	-1.211	-1.515
C7	0.000	-2.218
C8	0.000	3.240
H9	0.000	4.312
H10	2.160	0.432
H11	-2.160	0.432
H12	2.160	-2.059
H13	-2.160	-2.059
H14	0.000	-3.311

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4256	1.4126	1.4126	2.4362	2.4362	2.8164	2.6420	3.7137	2.1659	2.1659	3.4246	3.4246	3.9098
C2	1.4256		2.4649	2.4649	3.7409	3.7409	4.2420	1.2163	2.2881	2.6829	2.6829	4.6192	4.6192	5.3354
C3	1.4126	2.4649		2.4329	1.3956	2.8003	2.4253	3.5735	4.5958	1.0927	3.4208	2.1566	3.8938	3.4156
C4	1.4126	2.4649	2.4329		2.8003	1.3956	2.4253	3.5735	4.5958	3.4208	1.0927	3.8938	2.1566	3.4156
C5	2.4362	3.7409	1.3956	2.8003		2.4226	1.4003	4.9076	5.9520	2.1660	3.8929	1.0935	3.4150	2.1663
C6	2.4362	3.7409	2.8003	1.3956	2.4226		1.4003	4.9076	5.9520	3.8929	2.1660	3.4150	1.0935	2.1663
C7	2.8164	4.2420	2.4253	2.4253	1.4003	1.4003		5.4583	6.5301	3.4185	3.4185	2.1660	2.1660	1.0934
C8	2.6420	1.2163	3.5735	3.5735	4.9076	4.9076	5.4583		1.0717	3.5427	3.5427	5.7227	5.7227	6.5518
H9	3.7137	2.2881	4.5958	4.5958	5.9520	5.9520	6.5301	1.0717		4.4406	4.4406	6.7273	6.7273	7.6235
H10	2.1659	2.6829	1.0927	3.4208	2.1660	3.8929	3.4185	3.5427	4.4406		4.3191	2.4910	4.9865	4.3217
H11	2.1659	2.6829	3.4208	1.0927	3.8929	2.1660	3.4185	3.5427	4.4406	4.3191		4.9865	2.4910	4.3217
H12	3.4246	4.6192	2.1566	3.8938	1.0935	3.4150	2.1660	5.7227	6.7273	2.4910	4.9865		4.3203	2.4970
H13	3.4246	4.6192	3.8938	2.1566	3.4150	1.0935	2.1660	5.7227	6.7273	4.9865	2.4910	4.3203		2.4970
H14	3.9098	5.3354	3.4156	3.4156	2.1663	2.1663	1.0934	6.5518	7.6235	4.3217	4.3217	2.4970	2.4970

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.344
C1	C3	H10	119.113	C1	C4	C6	120.344
C1	C4	H11	119.113	C2	C1	C3	120.556
C2	C1	C4	120.556	C2	C8	H9	180.000
C3	C1	C4	118.888	C3	C5	C7	120.327
C3	C5	H12	119.598	C4	C6	C7	120.327
C4	C6	H13	119.598	C5	C3	H10	120.542
C5	C7	C6	119.768	C5	C7	H14	120.116
C6	C4	H11	120.542	C6	C7	H14	120.116
C7	C5	H12	120.075	C7	C6	H13	120.075

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: PBEPBE/6-311G*

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	-0.127
2	C	0.040
3	C	-0.149
4	C	-0.149
5	C	-0.189
6	C	-0.189
7	C	-0.178
8	C	-0.264
9	H	0.236
10	H	0.197
11	H	0.197
12	H	0.192
13	H	0.192
14	H	0.192

<r²>	266.629
(<r²>)^1/2	16.329

All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)