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	hartrees
Energy at 0K	-306.562977
Energy at 298.15K	-306.567756
Nuclear repulsion energy	296.252963

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3418	3396	70.11
2	A	3143	3123	5.49
3	A	3129	3108	17.85
4	A	3109	3089	0.25
5	A	2155	2141	0.70
6	A	1566	1556	1.26
7	A	1495	1486	16.15
8	A	1208	1200	0.21
9	A	1186	1178	1.81
10	A	1029	1022	2.08
11	A	1001	994	0.61
12	A	762	757	2.97
13	A	473	470	0.07
14	A	960	953	0.00
15	A	832	827	0.00
16	A	407	404	0.00
17	A	988	982	0.10
18	A	908	902	3.76
19	A	757	752	37.13
20	A	701	696	42.42
21	A	627	623	47.46
22	A	538	534	7.21
23	A	359	357	2.29
24	A	137	136	1.53
25	A	3137	3117	20.19
26	A	3117	3097	5.49
27	A	1540	1530	2.21
28	A	1452	1443	5.17
29	A	1350	1342	0.49
30	A	1265	1257	0.09
31	A	1202	1194	0.00
32	A	1080	1073	3.12
33	A	678	674	41.95
34	A	641	637	0.58
35	A	520	517	2.68
36	A	154	153	1.08

Atom	y (Å)	z (Å)
C1	0.000	0.601
C2	0.000	2.036
C3	1.224	-0.119
C4	-1.224	-0.119
C5	1.219	-1.523
C6	-1.219	-1.523
C7	0.000	-2.229
C8	0.000	3.255
H9	0.000	4.323
H10	2.165	0.431
H11	-2.165	0.431
H12	2.165	-2.067
H13	-2.165	-2.067
H14	0.000	-3.320

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4346	1.4208	1.4208	2.4491	2.4491	2.8303	2.6535	3.7214	2.1718	2.1718	3.4358	3.4358	3.9213
C2	1.4346		2.4789	2.4789	3.7619	3.7619	4.2649	1.2189	2.2868	2.6949	2.6949	4.6389	4.6389	5.3559
C3	1.4208	2.4789		2.4489	1.4036	2.8177	2.4392	3.5895	4.6078	1.0901	3.4341	2.1626	3.9088	3.4268
C4	1.4208	2.4789	2.4489		2.8177	1.4036	2.4392	3.5895	4.6078	3.4341	1.0901	3.9088	2.1626	3.4268
C5	2.4491	3.7619	1.4036	2.8177		2.4375	1.4084	4.9308	5.9714	2.1715	3.9077	1.0911	3.4268	2.1713
C6	2.4491	3.7619	2.8177	1.4036	2.4375		1.4084	4.9308	5.9714	3.9077	2.1715	3.4268	1.0911	2.1713
C7	2.8303	4.2649	2.4392	2.4392	1.4084	1.4084		5.4838	6.5517	3.4301	3.4301	2.1706	2.1706	1.0910
C8	2.6535	1.2189	3.5895	3.5895	4.9308	4.9308	5.4838		1.0679	3.5580	3.5580	5.7451	5.7451	6.5748
H9	3.7214	2.2868	4.6078	4.6078	5.9714	5.9714	6.5517	1.0679		4.4531	4.4531	6.7463	6.7463	7.6427
H10	2.1718	2.6949	1.0901	3.4341	2.1715	3.9077	3.4301	3.5580	4.4531		4.3303	2.4983	4.9988	4.3314
H11	2.1718	2.6949	3.4341	1.0901	3.9077	2.1715	3.4301	3.5580	4.4531	4.3303		4.9988	2.4983	4.3314
H12	3.4358	4.6389	2.1626	3.9088	1.0911	3.4268	2.1706	5.7451	6.7463	2.4983	4.9988		4.3292	2.5011
H13	3.4358	4.6389	3.9088	2.1626	3.4268	1.0911	2.1706	5.7451	6.7463	4.9988	2.4983	4.3292		2.5011
H14	3.9213	5.3559	3.4268	3.4268	2.1713	2.1713	1.0910	6.5748	7.6427	4.3314	4.3314	2.5011	2.5011

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.248
C1	C3	H10	119.169	C1	C4	C6	120.248
C1	C4	H11	119.169	C2	C1	C3	120.481
C2	C1	C4	120.481	C2	C8	H9	180.000
C3	C1	C4	119.038	C3	C5	C7	120.314
C3	C5	H12	119.668	C4	C6	C7	120.314
C4	C6	H13	119.668	C5	C3	H10	120.584
C5	C7	C6	119.839	C5	C7	H14	120.081
C6	C4	H11	120.584	C6	C7	H14	120.081
C7	C5	H12	120.018	C7	C6	H13	120.018

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: BLYP/3-21G*

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	-0.112
2	C	0.147
3	C	-0.147
4	C	-0.147
5	C	-0.158
6	C	-0.158
7	C	-0.160
8	C	-0.329
9	H	0.217
10	H	0.170
11	H	0.170
12	H	0.169
13	H	0.169
14	H	0.168

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: BLYP/3-21G*

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)