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	hartrees
Energy at 0K	-308.347816
Energy at 298.15K	-308.352793
Nuclear repulsion energy	296.210466

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3497	3361	90.42
2	A	3236	3111	13.61
3	A	3216	3091	21.40
4	A	3194	3070	0.44
5	A	2191	2106	5.81
6	A	1650	1586	3.04
7	A	1520	1461	23.23
8	A	1228	1180	0.91
9	A	1220	1173	0.01
10	A	1049	1008	6.63
11	A	1013	974	0.01
12	A	772	742	3.43
13	A	473	454	0.18
14	A	1024	985	0.00
15	A	889	855	0.00
16	A	418	402	0.00
17	A	1045	1004	0.26
18	A	971	933	7.74
19	A	806	775	78.86
20	A	722	694	40.72
21	A	671	645	75.87
22	A	565	543	7.45
23	A	377	362	4.26
24	A	151	145	2.16
25	A	3226	3100	34.01
26	A	3203	3079	3.35
27	A	1618	1555	1.90
28	A	1473	1416	7.31
29	A	1376	1323	0.27
30	A	1347	1294	0.24
31	A	1207	1160	0.00
32	A	1107	1064	8.31
33	A	700	673	66.15
34	A	638	613	0.46
35	A	529	508	4.91
36	A	154	148	1.55

Atom	y (Å)	z (Å)
C1	0.000	0.599
C2	0.000	2.037
C3	1.222	-0.120
C4	-1.222	-0.120
C5	1.219	-1.524
C6	-1.219	-1.524
C7	0.000	-2.232
C8	0.000	3.261
H9	0.000	4.328
H10	2.161	0.428
H11	-2.161	0.428
H12	2.162	-2.066
H13	-2.162	-2.066
H14	0.000	-3.319

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4380	1.4177	1.4177	2.4482	2.4482	2.8305	2.6625	3.7286	2.1674	2.1674	3.4312	3.4312	3.9178
C2	1.4380		2.4787	2.4787	3.7640	3.7640	4.2685	1.2245	2.2907	2.6938	2.6938	4.6373	4.6373	5.3557
C3	1.4177	2.4787		2.4442	1.4047	2.8162	2.4400	3.5951	4.6121	1.0868	3.4269	2.1611	3.9035	3.4247
C4	1.4177	2.4787	2.4442		2.8162	1.4047	2.4400	3.5951	4.6121	3.4269	1.0868	3.9035	2.1611	3.4247
C5	2.4482	3.7640	1.4047	2.8162		2.4376	1.4091	4.9385	5.9775	2.1679	3.9030	1.0872	3.4235	2.1693
C6	2.4482	3.7640	2.8162	1.4047	2.4376		1.4091	4.9385	5.9775	3.9030	2.1679	3.4235	1.0872	2.1693
C7	2.8305	4.2685	2.4400	2.4400	1.4091	1.4091		5.4930	6.5591	3.4268	3.4268	2.1679	2.1679	1.0873
C8	2.6625	1.2245	3.5951	3.5951	4.9385	4.9385	5.4930		1.0662	3.5631	3.5631	5.7490	5.7490	6.5802
H9	3.7286	2.2907	4.6121	4.6121	5.9775	5.9775	6.5591	1.0662		4.4579	4.4579	6.7489	6.7489	7.6464
H10	2.1674	2.6938	1.0868	3.4269	2.1679	3.9030	3.4268	3.5631	4.4579		4.3213	2.4940	4.9902	4.3254
H11	2.1674	2.6938	3.4269	1.0868	3.9030	2.1679	3.4268	3.5631	4.4579	4.3213		4.9902	2.4940	4.3254
H12	3.4312	4.6373	2.1611	3.9035	1.0872	3.4235	2.1679	5.7490	6.7489	2.4940	4.9902		4.3232	2.4985
H13	3.4312	4.6373	3.9035	2.1611	3.4235	1.0872	2.1679	5.7490	6.7489	4.9902	2.4940	4.3232		2.4985
H14	3.9178	5.3557	3.4247	3.4247	2.1693	2.1693	1.0873	6.5802	7.6464	4.3254	4.3254	2.4985	2.4985

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.318
C1	C3	H10	119.273	C1	C4	C6	120.318
C1	C4	H11	119.273	C2	C1	C3	120.454
C2	C1	C4	120.454	C2	C8	H9	180.000
C3	C1	C4	119.093	C3	C5	C7	120.261
C3	C5	H12	119.733	C4	C6	C7	120.261
C4	C6	H13	119.733	C5	C3	H10	120.409
C5	C7	C6	119.749	C5	C7	H14	120.125
C6	C4	H11	120.409	C6	C7	H14	120.125
C7	C5	H12	120.006	C7	C6	H13	120.006

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: B3LYP/LANL2DZ

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	0.293
2	C	0.092
3	C	-0.368
4	C	-0.368
5	C	-0.203
6	C	-0.203
7	C	-0.226
8	C	-0.456
9	H	0.281
10	H	0.242
11	H	0.242
12	H	0.224
13	H	0.224
14	H	0.225

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)