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	hartrees
Energy at 0K	-308.335199
Energy at 298.15K	-308.340148
Nuclear repulsion energy	298.963956

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3508	3339	97.40
2	A	3246	3089	4.52
3	A	3234	3078	13.64
4	A	3215	3060	0.27
5	A	2232	2125	9.90
6	A	1675	1594	2.21
7	A	1537	1463	15.62
8	A	1239	1179	0.94
9	A	1208	1149	0.01
10	A	1061	1010	5.29
11	A	1019	970	0.13
12	A	781	743	2.77
13	A	472	449	0.32
14	A	993	945	0.00
15	A	862	820	0.00
16	A	411	391	0.00
17	A	1012	963	0.02
18	A	941	896	3.56
19	A	778	741	53.57
20	A	705	671	38.45
21	A	634	603	67.20
22	A	571	544	3.48
23	A	380	362	5.61
24	A	146	139	2.11
25	A	3241	3085	15.35
26	A	3224	3068	4.21
27	A	1644	1565	1.00
28	A	1488	1416	5.05
29	A	1376	1310	0.60
30	A	1339	1274	0.07
31	A	1190	1132	0.05
32	A	1112	1059	6.14
33	A	677	644	54.19
34	A	634	603	0.85
35	A	537	512	4.26
36	A	160	152	1.53

Atom	y (Å)	z (Å)
C1	0.000	0.591
C2	0.000	2.019
C3	1.211	-0.119
C4	-1.211	-0.119
C5	1.206	-1.509
C6	-1.206	-1.509
C7	0.000	-2.208
C8	0.000	3.229
H9	0.000	4.295
H10	2.146	0.428
H11	-2.146	0.428
H12	2.147	-2.049
H13	-2.147	-2.049
H14	0.000	-3.293

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4279	1.4035	1.4035	2.4218	2.4218	2.7988	2.6385	3.7040	2.1525	2.1525	3.4027	3.4027	3.8836
C2	1.4279		2.4570	2.4570	3.7285	3.7285	4.2268	1.2105	2.2761	2.6714	2.6714	4.5996	4.5996	5.3116
C3	1.4035	2.4570		2.4213	1.3900	2.7880	2.4143	3.5607	4.5771	1.0841	3.4013	2.1449	3.8728	3.3967
C4	1.4035	2.4570	2.4213		2.7880	1.3900	2.4143	3.5607	4.5771	3.4013	1.0841	3.8728	2.1449	3.3967
C5	2.4218	3.7285	1.3900	2.7880		2.4123	1.3940	4.8897	5.9281	2.1536	3.8721	1.0848	3.3965	2.1531
C6	2.4218	3.7285	2.7880	1.3900	2.4123		1.3940	4.8897	5.9281	3.8721	2.1536	3.3965	1.0848	2.1531
C7	2.7988	4.2268	2.4143	2.4143	1.3940	1.3940		5.4373	6.5029	3.3995	3.3995	2.1531	2.1531	1.0848
C8	2.6385	1.2105	3.5607	3.5607	4.8897	4.8897	5.4373		1.0655	3.5288	3.5288	5.6982	5.6982	6.5221
H9	3.7040	2.2761	4.5771	4.5771	5.9281	5.9281	6.5029	1.0655		4.4223	4.4223	6.6973	6.6973	7.5877
H10	2.1525	2.6714	1.0841	3.4013	2.1536	3.8721	3.3995	3.5288	4.4223		4.2927	2.4772	4.9569	4.2957
H11	2.1525	2.6714	3.4013	1.0841	3.8721	2.1536	3.3995	3.5288	4.4223	4.2927		4.9569	2.4772	4.2957
H12	3.4027	4.5996	2.1449	3.8728	1.0848	3.3965	2.1531	5.6982	6.6973	2.4772	4.9569		4.2944	2.4815
H13	3.4027	4.5996	3.8728	2.1449	3.3965	1.0848	2.1531	5.6982	6.6973	4.9569	2.4772	4.2944		2.4815
H14	3.8836	5.3116	3.3967	3.3967	2.1531	2.1531	1.0848	6.5221	7.5877	4.2957	4.2957	2.4815	2.4815

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.207
C1	C3	H10	119.275	C1	C4	C6	120.207
C1	C4	H11	119.275	C2	C1	C3	120.392
C2	C1	C4	120.392	C2	C8	H9	180.000
C3	C1	C4	119.216	C3	C5	C7	120.269
C3	C5	H12	119.647	C4	C6	C7	120.269
C4	C6	H13	119.647	C5	C3	H10	120.518
C5	C7	C6	119.830	C5	C7	H14	120.085
C6	C4	H11	120.518	C6	C7	H14	120.085
C7	C5	H12	120.083	C7	C6	H13	120.083

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: mPW1PW91/6-31+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	1.387
2	C	0.100
3	C	-0.098
4	C	-0.098
5	C	-0.166
6	C	-0.166
7	C	-0.154
8	C	-1.900
9	H	0.252
10	H	0.175
11	H	0.175
12	H	0.165
13	H	0.165
14	H	0.163

<r²>	264.761
(<r²>)^1/2	16.271

All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)