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	hartrees
Energy at 0K	-307.629872
Energy at 298.15K	-307.634143
HF Energy	-306.428855
Nuclear repulsion energy	298.091972

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3489	3304	68.18
2	A	3235	3064	9.15
3	A	3222	3051	10.08
4	A	3206	3036	0.43
5	A	2133	2020	0.17
6	A	1655	1567	3.69
7	A	1529	1448	19.90
8	A	1233	1167	0.89
9	A	1214	1150	0.00
10	A	1056	1000	4.96
11	A	1018	965	0.27
12	A	776	735	1.88
13	A	470	445	0.28
14	A	869	823	0.00
15	A	815	772	0.00
16	A	388	368	0.00
17	A	865	819	0.03
18	A	854	809	1.77
19	A	715	677	114.71
20	A	560	530	10.12
21	A	448	424	0.66
22	A	411	389	24.66
23	A	278	264	3.44
24	A	132	125	1.08
25	A	3229	3058	20.14
26	A	3214	3044	1.25
27	A	1627	1541	2.65
28	A	1487	1408	6.15
29	A	1444	1367	0.42
30	A	1344	1273	0.04
31	A	1197	1133	0.01
32	A	1108	1049	5.50
33	A	634	600	0.07
34	A	609	577	45.48
35	A	518	491	0.30
36	A	154	146	1.05

Atom	y (Å)	z (Å)
C1	0.000	0.590
C2	0.000	2.020
C3	1.215	-0.118
C4	-1.215	-0.118
C5	1.210	-1.513
C6	-1.210	-1.513
C7	0.000	-2.214
C8	0.000	3.241
H9	0.000	4.306
H10	2.152	0.432
H11	-2.152	0.432
H12	2.152	-2.054
H13	-2.152	-2.054
H14	0.000	-3.301

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4303	1.4063	1.4063	2.4266	2.4266	2.8045	2.6508	3.7159	2.1574	2.1574	3.4094	3.4094	3.8910
C2	1.4303		2.4597	2.4597	3.7351	3.7351	4.2348	1.2206	2.2857	2.6745	2.6745	4.6079	4.6079	5.3213
C3	1.4063	2.4597		2.4296	1.3950	2.7973	2.4226	3.5722	4.5882	1.0865	3.4111	2.1507	3.8839	3.4065
C4	1.4063	2.4597	2.4296		2.7973	1.3950	2.4226	3.5722	4.5882	3.4111	1.0865	3.8839	2.1507	3.4065
C5	2.4266	3.7351	1.3950	2.7973		2.4197	1.3983	4.9058	5.9438	2.1612	3.8837	1.0865	3.4054	2.1585
C6	2.4266	3.7351	2.7973	1.3950	2.4197		1.3983	4.9058	5.9438	3.8837	2.1612	3.4054	1.0865	2.1585
C7	2.8045	4.2348	2.4226	2.4226	1.3983	1.3983		5.4554	6.5205	3.4106	3.4106	2.1583	2.1583	1.0865
C8	2.6508	1.2206	3.5722	3.5722	4.9058	4.9058	5.4554		1.0651	3.5384	3.5384	5.7156	5.7156	6.5419
H9	3.7159	2.2857	4.5882	4.5882	5.9438	5.9438	6.5205	1.0651		4.4315	4.4315	6.7143	6.7143	7.6070
H10	2.1574	2.6745	1.0865	3.4111	2.1612	3.8837	3.4106	3.5384	4.4315		4.3032	2.4858	4.9703	4.3085
H11	2.1574	2.6745	3.4111	1.0865	3.8837	2.1612	3.4106	3.5384	4.4315	4.3032		4.9703	2.4858	4.3085
H12	3.4094	4.6079	2.1507	3.8839	1.0865	3.4054	2.1583	5.7156	6.7143	2.4858	4.9703		4.3047	2.4875
H13	3.4094	4.6079	3.8839	2.1507	3.4054	1.0865	2.1583	5.7156	6.7143	4.9703	2.4858	4.3047		2.4875
H14	3.8910	5.3213	3.4065	3.4065	2.1585	2.1585	1.0865	6.5419	7.6070	4.3085	4.3085	2.4875	2.4875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.048
C1	C3	H10	119.320	C1	C4	C6	120.048
C1	C4	H11	119.320	C2	C1	C3	120.251
C2	C1	C4	120.251	C2	C8	H9	180.000
C3	C1	C4	119.498	C3	C5	C7	120.295
C3	C5	H12	119.634	C4	C6	C7	120.295
C4	C6	H13	119.634	C5	C3	H10	120.633
C5	C7	C6	119.818	C5	C7	H14	120.091
C6	C4	H11	120.633	C6	C7	H14	120.091
C7	C5	H12	120.072	C7	C6	H13	120.072

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: MP2=FULL/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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All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: MP2=FULL/6-311G*

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)