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	hartrees
Energy at 0K	-307.597239
Energy at 298.15K	-307.601902
HF Energy	-306.405727
Nuclear repulsion energy	298.860238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3534	3337	87.10
2	A	3258	3077	5.02
3	A	3245	3065	4.42
4	A	3229	3050	0.37
5	A	2154	2034	0.41
6	A	1643	1552	3.30
7	A	1520	1435	17.15
8	A	1230	1162	1.21
9	A	1205	1138	0.03
10	A	1052	994	3.25
11	A	1010	954	0.66
12	A	770	728	1.53
13	A	464	438	0.40
14	A	948	895	0.00
15	A	862	814	0.00
16	A	404	381	0.00
17	A	972	918	0.08
18	A	920	869	2.98
19	A	766	724	61.22
20	A	683	645	5.52
21	A	567	535	12.76
22	A	502	474	26.50
23	A	349	329	0.30
24	A	137	130	1.10
25	A	3251	3071	9.28
26	A	3236	3057	0.89
27	A	1616	1527	1.91
28	A	1479	1397	4.73
29	A	1446	1365	1.06
30	A	1331	1257	0.09
31	A	1188	1122	0.00
32	A	1102	1041	3.80
33	A	623	588	0.39
34	A	596	563	39.10
35	A	500	472	0.01
36	A	144	136	0.60

Atom	y (Å)	z (Å)
C1	0.000	0.589
C2	0.000	2.015
C3	1.211	-0.118
C4	-1.211	-0.118
C5	1.207	-1.510
C6	-1.207	-1.510
C7	0.000	-2.209
C8	0.000	3.233
H9	0.000	4.294
H10	2.145	0.432
H11	-2.145	0.432
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		1.4256	1.4028	1.4028	2.4215	2.4215	2.7986	2.6431	3.7047	2.1506	2.1506	3.4016	3.4016	3.8824
C2	1.4256		2.4532	2.4532	3.7258	3.7258	4.2242	1.2175	2.2791	2.6659	2.6659	4.5963	4.5963	5.3080
C3	1.4028	2.4532		2.4223	1.3915	2.7899	2.4163	3.5630	4.5757	1.0837	3.4008	2.1455	3.8737	3.3978
C4	1.4028	2.4532	2.4223		2.7899	1.3915	2.4163	3.5630	4.5757	3.4008	1.0837	3.8737	2.1455	3.3978
C5	2.4215	3.7258	1.3915	2.7899		2.4138	1.3949	4.8936	5.9281	2.1563	3.8735	1.0839	3.3972	2.1532
C6	2.4215	3.7258	2.7899	1.3915	2.4138		1.3949	4.8936	5.9281	3.8735	2.1563	3.3972	1.0839	2.1532
C7	2.7986	4.2242	2.4163	2.4163	1.3949	1.3949		5.4417	6.5033	3.4023	3.4023	2.1532	2.1532	1.0838
C8	2.6431	1.2175	3.5630	3.5630	4.8936	4.8936	5.4417		1.0616	3.5276	3.5276	5.7012	5.7012	6.5255
H9	3.7047	2.2791	4.5757	4.5757	5.9281	5.9281	6.5033	1.0616		4.4179	4.4179	6.6966	6.6966	7.5871
H10	2.1506	2.6659	1.0837	3.4008	2.1563	3.8735	3.4023	3.5276	4.4179		4.2897	2.4807	4.9574	4.2982
H11	2.1506	2.6659	3.4008	1.0837	3.8735	2.1563	3.4023	3.5276	4.4179	4.2897		4.9574	2.4807	4.2982
H12	3.4016	4.5963	2.1455	3.8737	1.0839	3.3972	2.1532	5.7012	6.6966	2.4807	4.9574		4.2945	2.4816
H13	3.4016	4.5963	3.8737	2.1455	3.3972	1.0839	2.1532	5.7012	6.6966	4.9574	2.4807	4.2945		2.4816
H14	3.8824	5.3080	3.3978	3.3978	2.1532	2.1532	1.0838	6.5255	7.5871	4.2982	4.2982	2.4816	2.4816

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.126
C1	C3	H10	119.192	C1	C4	C6	120.126
C1	C4	H11	119.192	C2	C1	C3	120.300
C2	C1	C4	120.300	C2	C8	H9	180.000
C3	C1	C4	119.400	C3	C5	C7	120.264
C3	C5	H12	119.648	C4	C6	C7	120.264
C4	C6	H13	119.648	C5	C3	H10	120.682
C5	C7	C6	119.819	C5	C7	H14	120.090
C6	C4	H11	120.682	C6	C7	H14	120.090
C7	C5	H12	120.088	C7	C6	H13	120.088

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)