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	hartrees
Energy at 0K	-308.275549
Energy at 298.15K	-308.280465
Nuclear repulsion energy	298.843238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3498	3362	92.63
2	A	3232	3107	4.13
3	A	3220	3095	13.35
4	A	3199	3075	0.27
5	A	2232	2146	3.22
6	A	1673	1608	1.78
7	A	1521	1462	15.20
8	A	1234	1186	0.99
9	A	1185	1139	0.00
10	A	1054	1013	3.67
11	A	1010	971	0.46
12	A	774	744	2.74
13	A	465	447	0.35
14	A	991	953	0.00
15	A	860	826	0.00
16	A	407	391	0.00
17	A	1012	973	0.04
18	A	941	904	2.72
19	A	780	750	32.10
20	A	707	680	26.02
21	A	643	618	38.71
22	A	558	537	4.83
23	A	371	356	2.89
24	A	143	138	1.41
25	A	3228	3103	14.46
26	A	3209	3085	4.33
27	A	1644	1580	0.96
28	A	1474	1417	5.13
29	A	1377	1324	0.30
30	A	1316	1265	0.01
31	A	1168	1123	0.02
32	A	1100	1057	5.56
33	A	681	655	35.39
34	A	623	599	0.40
35	A	532	511	3.58
36	A	153	147	0.99

Atom	y (Å)	z (Å)
C1	0.000	0.590
C2	0.000	2.019
C3	1.210	-0.120
C4	-1.210	-0.120
C5	1.205	-1.510
C6	-1.205	-1.510
C7	0.000	-2.208
C8	0.000	3.232
H9	0.000	4.303
H10	2.150	0.430
H11	-2.150	0.430
H12	2.151	-2.052
H13	-2.151	-2.052
H14	0.000	-3.298

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4286	1.4027	1.4027	2.4207	2.4207	2.7978	2.6421	3.7134	2.1556	2.1556	3.4066	3.4066	3.8881
C2	1.4286		2.4572	2.4572	3.7282	3.7282	4.2264	1.2135	2.2848	2.6728	2.6728	4.6037	4.6037	5.3167
C3	1.4027	2.4572		2.4193	1.3892	2.7858	2.4127	3.5639	4.5861	1.0894	3.4042	2.1487	3.8761	3.4003
C4	1.4027	2.4572	2.4193		2.7858	1.3892	2.4127	3.5639	4.5861	3.4042	1.0894	3.8761	2.1487	3.4003
C5	2.4207	3.7282	1.3892	2.7858		2.4101	1.3928	4.8923	5.9365	2.1575	3.8752	1.0902	3.3995	2.1567
C6	2.4207	3.7282	2.7858	1.3892	2.4101		1.3928	4.8923	5.9365	3.8752	2.1575	3.3995	1.0902	2.1567
C7	2.7978	4.2264	2.4127	2.4127	1.3928	1.3928		5.4399	6.5113	3.4030	3.4030	2.1565	2.1565	1.0903
C8	2.6421	1.2135	3.5639	3.5639	4.8923	4.8923	5.4399		1.0713	3.5315	3.5315	5.7049	5.7049	6.5302
H9	3.7134	2.2848	4.5861	4.5861	5.9365	5.9365	6.5113	1.0713		4.4298	4.4298	6.7093	6.7093	7.6015
H10	2.1556	2.6728	1.0894	3.4042	2.1575	3.8752	3.4030	3.5315	4.4298		4.2994	2.4820	4.9654	4.3037
H11	2.1556	2.6728	3.4042	1.0894	3.8752	2.1575	3.4030	3.5315	4.4298	4.2994		4.9654	2.4820	4.3037
H12	3.4066	4.6037	2.1487	3.8761	1.0902	3.3995	2.1565	5.7049	6.7093	2.4820	4.9654		4.3017	2.4858
H13	3.4066	4.6037	3.8761	2.1487	3.3995	1.0902	2.1565	5.7049	6.7093	4.9654	2.4820	4.3017		2.4858
H14	3.8881	5.3167	3.4003	3.4003	2.1567	2.1567	1.0903	6.5302	7.6015	4.3037	4.3037	2.4858	2.4858

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.229
C1	C3	H10	119.229	C1	C4	C6	120.229
C1	C4	H11	119.229	C2	C1	C3	120.419
C2	C1	C4	120.419	C2	C8	H9	180.000
C3	C1	C4	119.163	C3	C5	C7	120.283
C3	C5	H12	119.643	C4	C6	C7	120.283
C4	C6	H13	119.643	C5	C3	H10	120.542
C5	C7	C6	119.812	C5	C7	H14	120.094
C6	C4	H11	120.542	C6	C7	H14	120.094
C7	C5	H12	120.074	C7	C6	H13	120.074

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: B1B95/cc-pVDZ

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	-0.180
2	C	0.599
3	C	0.047
4	C	0.047
5	C	0.021
6	C	0.021
7	C	0.019
8	C	-0.508
9	H	-0.013
10	H	-0.016
11	H	-0.016
12	H	-0.007
13	H	-0.007
14	H	-0.008

<r²>	264.643
(<r²>)^1/2	16.268

All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)