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	hartrees
Energy at 0K	-308.417640
Energy at 298.15K	-308.422541
Nuclear repulsion energy	298.117099

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3482	3357	97.81
2	A	3214	3099	4.47
3	A	3202	3087	17.46
4	A	3183	3069	0.28
5	A	2208	2129	10.31
6	A	1648	1589	2.30
7	A	1525	1471	13.82
8	A	1224	1180	1.39
9	A	1202	1159	0.01
10	A	1050	1012	4.77
11	A	1013	976	0.01
12	A	775	747	2.78
13	A	471	454	0.28
14	A	983	948	0.00
15	A	855	824	0.00
16	A	412	397	0.00
17	A	1004	968	0.01
18	A	934	901	2.76
19	A	776	748	45.01
20	A	704	679	40.18
21	A	605	584	64.51
22	A	570	550	4.73
23	A	381	367	5.43
24	A	146	141	2.01
25	A	3210	3095	19.10
26	A	3192	3078	5.41
27	A	1617	1559	1.06
28	A	1477	1424	4.05
29	A	1358	1309	0.45
30	A	1325	1277	0.27
31	A	1185	1143	0.03
32	A	1103	1063	5.41
33	A	657	633	52.66
34	A	634	611	1.69
35	A	532	513	3.26
36	A	161	155	1.49

Atom	y (Å)	z (Å)
C1	0.000	0.594
C2	0.000	2.026
C3	1.214	-0.120
C4	-1.214	-0.120
C5	1.210	-1.514
C6	-1.210	-1.514
C7	0.000	-2.215
C8	0.000	3.238
H9	0.000	4.304
H10	2.152	0.427
H11	-2.152	0.427
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		1.4313	1.4086	1.4086	2.4307	2.4307	2.8094	2.6439	3.7100	2.1580	2.1580	3.4124	3.4124	3.8955
C2	1.4313		2.4651	2.4651	3.7406	3.7406	4.2407	1.2126	2.2787	2.6802	2.6802	4.6124	4.6124	5.3268
C3	1.4086	2.4651		2.4286	1.3943	2.7965	2.4219	3.5706	4.5875	1.0852	3.4100	2.1497	3.8825	3.4054
C4	1.4086	2.4651	2.4286		2.7965	1.3943	2.4219	3.5706	4.5875	3.4100	1.0852	3.8825	2.1497	3.4054
C5	2.4307	3.7406	1.3943	2.7965		2.4196	1.3984	4.9037	5.9426	2.1577	3.8817	1.0860	3.4050	2.1582
C6	2.4307	3.7406	2.7965	1.3943	2.4196		1.3984	4.9037	5.9426	3.8817	2.1577	3.4050	1.0860	2.1582
C7	2.8094	4.2407	2.4219	2.4219	1.3984	1.3984		5.4533	6.5194	3.4077	3.4077	2.1581	2.1581	1.0860
C8	2.6439	1.2126	3.5706	3.5706	4.9037	4.9037	5.4533		1.0661	3.5397	3.5397	5.7130	5.7130	6.5393
H9	3.7100	2.2787	4.5875	4.5875	5.9426	5.9426	6.5194	1.0661		4.4339	4.4339	6.7126	6.7126	7.6055
H10	2.1580	2.6802	1.0852	3.4100	2.1577	3.8817	3.4077	3.5397	4.4339		4.3032	2.4814	4.9677	4.3048
H11	2.1580	2.6802	3.4100	1.0852	3.8817	2.1577	3.4077	3.5397	4.4339	4.3032		4.9677	2.4814	4.3048
H12	3.4124	4.6124	2.1497	3.8825	1.0860	3.4050	2.1581	5.7130	6.7126	2.4814	4.9677		4.3041	2.4873
H13	3.4124	4.6124	3.8825	2.1497	3.4050	1.0860	2.1581	5.7130	6.7126	4.9677	2.4814	4.3041		2.4873
H14	3.8955	5.3268	3.4054	3.4054	2.1582	2.1582	1.0860	6.5393	7.6055	4.3048	4.3048	2.4873	2.4873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.267
C1	C3	H10	119.280	C1	C4	C6	120.267
C1	C4	H11	119.280	C2	C1	C3	120.451
C2	C1	C4	120.451	C2	C8	H9	180.000
C3	C1	C4	119.097	C3	C5	C7	120.282
C3	C5	H12	119.639	C4	C6	C7	120.282
C4	C6	H13	119.639	C5	C3	H10	120.453
C5	C7	C6	119.805	C5	C7	H14	120.098
C6	C4	H11	120.453	C6	C7	H14	120.098
C7	C5	H12	120.079	C7	C6	H13	120.079

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: B3LYP/6-31+G**

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	1.117
2	C	0.068
3	C	-0.029
4	C	-0.029
5	C	-0.113
6	C	-0.113
7	C	-0.101
8	C	-1.676
9	H	0.212
10	H	0.138
11	H	0.138
12	H	0.130
13	H	0.130
14	H	0.128

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)