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	hartrees
Energy at 0K	-306.965916
Energy at 298.15K	-306.970497
HF Energy	-306.284849
Nuclear repulsion energy	292.806231

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3475	3354	47.36
2	A	3212	3100	17.76
3	A	3188	3077	19.88
4	A	3165	3055	0.89
5	A	2075	2003	0.02
6	A	1609	1553	6.32
7	A	1503	1451	18.71
8	A	1222	1180	0.00
9	A	1204	1162	2.30
10	A	1035	999	6.00
11	A	997	962	0.56
12	A	754	728	2.35
13	A	464	448	0.04
14	A	887	856	0.00
15	A	814	786	0.00
16	A	393	380	0.00
17	A	890	859	0.77
18	A	854	824	7.29
19	A	731	706	102.69
20	A	649	626	17.01
21	A	611	590	60.14
22	A	519	501	11.58
23	A	338	326	2.99
24	A	140	135	2.44
25	A	3198	3087	43.03
26	A	3174	3064	0.49
27	A	1581	1526	3.08
28	A	1458	1408	3.98
29	A	1371	1323	0.05
30	A	1340	1293	0.07
31	A	1201	1159	0.02
32	A	1088	1050	7.05
33	A	661	638	59.28
34	A	631	609	0.48
35	A	508	490	2.80
36	A	144	139	1.52

Atom	y (Å)	z (Å)
C1	0.000	0.603
C2	0.000	2.059
C3	1.236	-0.121
C4	-1.236	-0.121
C5	1.232	-1.543
C6	-1.232	-1.543
C7	0.000	-2.260
C8	0.000	3.306
H9	0.000	4.377
H10	2.180	0.432
H11	-2.180	0.432
H12	2.182	-2.087
H13	-2.182	-2.087
H14	0.000	-3.354

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4567	1.4325	1.4325	2.4745	2.4745	2.8624	2.7032	3.7742	2.1869	2.1869	3.4637	3.4637	3.9566
C2	1.4567		2.5065	2.5065	3.8074	3.8074	4.3190	1.2466	2.3175	2.7206	2.7206	4.6857	4.6857	5.4133
C3	1.4325	2.5065		2.4724	1.4220	2.8489	2.4702	3.6431	4.6647	1.0941	3.4609	2.1819	3.9433	3.4612
C4	1.4325	2.5065	2.4724		2.8489	1.4220	2.4702	3.6431	4.6647	3.4609	1.0941	3.9433	2.1819	3.4612
C5	2.4745	3.8074	1.4220	2.8489		2.4648	1.4256	5.0032	6.0469	2.1908	3.9429	1.0944	3.4573	2.1904
C6	2.4745	3.8074	2.8489	1.4220	2.4648		1.4256	5.0032	6.0469	3.9429	2.1908	3.4573	1.0944	2.1904
C7	2.8624	4.3190	2.4702	2.4702	1.4256	1.4256		5.5656	6.6366	3.4639	3.4639	2.1886	2.1886	1.0943
C8	2.7032	1.2466	3.6431	3.6431	5.0032	5.0032	5.5656		1.0709	3.6073	3.6073	5.8180	5.8180	6.6599
H9	3.7742	2.3175	4.6647	4.6647	6.0469	6.0469	6.6366	1.0709		4.5072	4.5072	6.8226	6.8226	7.7308
H10	2.1869	2.7206	1.0941	3.4609	2.1908	3.9429	3.4639	3.6073	4.5072		4.3604	2.5195	5.0373	4.3689
H11	2.1869	2.7206	3.4609	1.0941	3.9429	2.1908	3.4639	3.6073	4.5072	4.3604		5.0373	2.5195	4.3689
H12	3.4637	4.6857	2.1819	3.9433	1.0944	3.4573	2.1886	5.8180	6.8226	2.5195	5.0373		4.3636	2.5228
H13	3.4637	4.6857	3.9433	2.1819	3.4573	1.0944	2.1886	5.8180	6.8226	5.0373	2.5195	4.3636		2.5228
H14	3.9566	5.4133	3.4612	3.4612	2.1904	2.1904	1.0943	6.6599	7.7308	4.3689	4.3689	2.5228	2.5228

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.194
C1	C3	H10	119.286	C1	C4	C6	120.194
C1	C4	H11	119.286	C2	C1	C3	120.348
C2	C1	C4	120.348	C2	C8	H9	180.000
C3	C1	C4	119.305	C3	C5	C7	120.331
C3	C5	H12	119.674	C4	C6	C7	120.331
C4	C6	H13	119.674	C5	C3	H10	120.521
C5	C7	C6	119.647	C5	C7	H14	120.177
C6	C4	H11	120.521	C6	C7	H14	120.177
C7	C5	H12	119.995	C7	C6	H13	119.995

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: MP2/SDD

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/SDD

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)