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	hartrees
Energy at 0K	-306.619973
Energy at 298.15K	-306.625079
Nuclear repulsion energy	299.096125

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3516	3339	81.44
2	A	3255	3091	4.41
3	A	3240	3077	9.31
4	A	3221	3059	0.23
5	A	2250	2137	1.00
6	A	1655	1572	1.30
7	A	1552	1474	22.15
8	A	1250	1187	0.61
9	A	1238	1176	0.34
10	A	1071	1017	3.59
11	A	1044	992	0.26
12	A	792	752	3.31
13	A	489	464	0.10
14	A	1022	970	0.00
15	A	880	836	0.00
16	A	421	400	0.00
17	A	1051	998	0.14
18	A	965	917	5.16
19	A	796	756	45.90
20	A	732	696	45.05
21	A	721	684	76.03
22	A	566	537	5.62
23	A	376	357	4.21
24	A	143	136	2.26
25	A	3248	3084	10.47
26	A	3230	3067	2.87
27	A	1624	1542	1.90
28	A	1507	1431	8.99
29	A	1395	1325	0.38
30	A	1330	1263	0.24
31	A	1237	1175	0.01
32	A	1124	1067	4.13
33	A	758	720	47.61
34	A	662	629	0.28
35	A	546	518	5.42
36	A	160	152	1.53

Atom	y (Å)	z (Å)
C1	0.000	0.591
C2	0.000	2.017
C3	1.212	-0.118
C4	-1.212	-0.118
C5	1.207	-1.508
C6	-1.207	-1.508
C7	0.000	-2.207
C8	0.000	3.225
H9	0.000	4.287
H10	2.145	0.431
H11	-2.145	0.431
H12	2.146	-2.048
H13	-2.146	-2.048
H14	0.000	-3.290

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4261	1.4040	1.4040	2.4217	2.4217	2.7980	2.6340	3.6956	2.1506	2.1506	3.4016	3.4016	3.8811
C2	1.4261		2.4552	2.4552	3.7265	3.7265	4.2241	1.2079	2.2694	2.6677	2.6677	4.5970	4.5970	5.3072
C3	1.4040	2.4552		2.4232	1.3903	2.7896	2.4147	3.5561	4.5684	1.0824	3.4008	2.1443	3.8727	3.3954
C4	1.4040	2.4552	2.4232		2.7896	1.3903	2.4147	3.5561	4.5684	3.4008	1.0824	3.8727	2.1443	3.3954
C5	2.4217	3.7265	1.3903	2.7896		2.4137	1.3944	4.8850	5.9194	2.1540	3.8720	1.0831	3.3959	2.1519
C6	2.4217	3.7265	2.7896	1.3903	2.4137		1.3944	4.8850	5.9194	3.8720	2.1540	3.3959	1.0831	2.1519
C7	2.7980	4.2241	2.4147	2.4147	1.3944	1.3944		5.4320	6.4936	3.3994	3.3994	2.1517	2.1517	1.0831
C8	2.6340	1.2079	3.5561	3.5561	4.8850	4.8850	5.4320		1.0615	3.5225	3.5225	5.6933	5.6933	6.5151
H9	3.6956	2.2694	4.5684	4.5684	5.9194	5.9194	6.4936	1.0615		4.4122	4.4122	6.6885	6.6885	7.5767
H10	2.1506	2.6677	1.0824	3.4008	2.1540	3.8720	3.3994	3.5225	4.4122		4.2892	2.4789	4.9551	4.2945
H11	2.1506	2.6677	3.4008	1.0824	3.8720	2.1540	3.3994	3.5225	4.4122	4.2892		4.9551	2.4789	4.2945
H12	3.4016	4.5970	2.1443	3.8727	1.0831	3.3959	2.1517	5.6933	6.6885	2.4789	4.9551		4.2917	2.4792
H13	3.4016	4.5970	3.8727	2.1443	3.3959	1.0831	2.1517	5.6933	6.6885	4.9551	2.4789	4.2917		2.4792
H14	3.8811	5.3072	3.3954	3.3954	2.1519	2.1519	1.0831	6.5151	7.5767	4.2945	4.2945	2.4792	2.4792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.148
C1	C3	H10	119.187	C1	C4	C6	120.148
C1	C4	H11	119.187	C2	C1	C3	120.345
C2	C1	C4	120.345	C2	C8	H9	180.000
C3	C1	C4	119.310	C3	C5	C7	120.256
C3	C5	H12	119.697	C4	C6	C7	120.256
C4	C6	H13	119.697	C5	C3	H10	120.665
C5	C7	C6	119.882	C5	C7	H14	120.059
C6	C4	H11	120.665	C6	C7	H14	120.059
C7	C5	H12	120.047	C7	C6	H13	120.047

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: mPW1PW91/3-21G*

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	-0.132
2	C	0.087
3	C	-0.190
4	C	-0.190
5	C	-0.217
6	C	-0.217
7	C	-0.218
8	C	-0.363
9	H	0.290
10	H	0.232
11	H	0.232
12	H	0.228
13	H	0.228
14	H	0.227

<r²>	263.955
(<r²>)^1/2	16.247

All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: mPW1PW91/3-21G*

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)