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	hartrees
Energy at 0K	-306.959196
Energy at 298.15K	-306.963772
HF Energy	-306.283473
Nuclear repulsion energy	292.706943

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3474	3346	46.27
2	A	3212	3094	18.07
3	A	3188	3071	20.41
4	A	3166	3049	0.88
5	A	2076	2000	0.02
6	A	1609	1550	6.29
7	A	1503	1448	18.71
8	A	1222	1177	0.00
9	A	1204	1160	2.25
10	A	1036	997	6.06
11	A	997	961	0.56
12	A	754	726	2.35
13	A	464	447	0.04
14	A	887	854	0.00
15	A	814	784	0.00
16	A	393	379	0.00
17	A	891	858	0.77
18	A	854	823	7.27
19	A	732	705	102.31
20	A	649	625	17.58
21	A	611	588	59.79
22	A	519	499	11.84
23	A	337	325	2.97
24	A	140	135	2.45
25	A	3199	3081	44.30
26	A	3175	3057	0.51
27	A	1581	1523	3.07
28	A	1458	1405	4.02
29	A	1372	1321	0.04
30	A	1340	1291	0.07
31	A	1201	1157	0.02
32	A	1088	1048	7.08
33	A	660	636	59.20
34	A	631	608	0.50
35	A	508	489	2.81
36	A	144	139	1.52

Atom	y (Å)	z (Å)
C1	0.000	0.603
C2	0.000	2.060
C3	1.237	-0.121
C4	-1.237	-0.121
C5	1.233	-1.544
C6	-1.233	-1.544
C7	0.000	-2.260
C8	0.000	3.308
H9	0.000	4.379
H10	2.181	0.432
H11	-2.181	0.432
H12	2.182	-2.088
H13	-2.182	-2.088
H14	0.000	-3.355

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4571	1.4330	1.4330	2.4754	2.4754	2.8635	2.7045	3.7757	2.1875	2.1875	3.4647	3.4647	3.9578
C2	1.4571		2.5074	2.5074	3.8087	3.8087	4.3205	1.2475	2.3186	2.7215	2.7215	4.6871	4.6871	5.4149
C3	1.4330	2.5074		2.4731	1.4225	2.8497	2.4710	3.6449	4.6666	1.0942	3.4618	2.1825	3.9442	3.4620
C4	1.4330	2.5074	2.4731		2.8497	1.4225	2.4710	3.6449	4.6666	3.4618	1.0942	3.9442	2.1825	3.4620
C5	2.4754	3.8087	1.4225	2.8497		2.4655	1.4260	5.0053	6.0492	2.1912	3.9439	1.0945	3.4581	2.1909
C6	2.4754	3.8087	2.8497	1.4225	2.4655		1.4260	5.0053	6.0492	3.9439	2.1912	3.4581	1.0945	2.1909
C7	2.8635	4.3205	2.4710	2.4710	1.4260	1.4260		5.5680	6.6391	3.4647	3.4647	2.1890	2.1890	1.0944
C8	2.7045	1.2475	3.6449	3.6449	5.0053	5.0053	5.5680		1.0711	3.6090	3.6090	5.8202	5.8202	6.6624
H9	3.7757	2.3186	4.6666	4.6666	6.0492	6.0492	6.6391	1.0711		4.5092	4.5092	6.8250	6.8250	7.7335
H10	2.1875	2.7215	1.0942	3.4618	2.1912	3.9439	3.4647	3.6090	4.5092		4.3615	2.5200	5.0384	4.3698
H11	2.1875	2.7215	3.4618	1.0942	3.9439	2.1912	3.4647	3.6090	4.5092	4.3615		5.0384	2.5200	4.3698
H12	3.4647	4.6871	2.1825	3.9442	1.0945	3.4581	2.1890	5.8202	6.8250	2.5200	5.0384		4.3644	2.5232
H13	3.4647	4.6871	3.9442	2.1825	3.4581	1.0945	2.1890	5.8202	6.8250	5.0384	2.5200	4.3644		2.5232
H14	3.9578	5.4149	3.4620	3.4620	2.1909	2.1909	1.0944	6.6624	7.7335	4.3698	4.3698	2.5232	2.5232

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.201
C1	C3	H10	119.286	C1	C4	C6	120.201
C1	C4	H11	119.286	C2	C1	C3	120.355
C2	C1	C4	120.355	C2	C8	H9	180.000
C3	C1	C4	119.291	C3	C5	C7	120.332
C3	C5	H12	119.678	C4	C6	C7	120.332
C4	C6	H13	119.678	C5	C3	H10	120.513
C5	C7	C6	119.644	C5	C7	H14	120.178
C6	C4	H11	120.513	C6	C7	H14	120.178
C7	C5	H12	119.990	C7	C6	H13	119.990

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: MP2/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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All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: MP2/LANL2DZ

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)