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	hartrees
Energy at 0K	-306.296472
Energy at 298.15K	-306.302053
Nuclear repulsion energy	299.113176

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3683	3316	87.83
2	A	3425	3084	16.60
3	A	3406	3067	28.39
4	A	3385	3048	0.83
5	A	2365	2130	6.31
6	A	1797	1618	3.73
7	A	1654	1489	30.36
8	A	1320	1188	0.15
9	A	1313	1182	1.97
10	A	1128	1016	5.09
11	A	1091	983	0.77
12	A	825	743	4.56
13	A	507	457	0.02
14	A	1139	1026	0.00
15	A	987	889	0.00
16	A	460	414	0.00
17	A	1158	1043	0.18
18	A	1083	975	8.46
19	A	889	801	80.38
20	A	825	743	94.90
21	A	790	711	50.60
22	A	625	563	3.41
23	A	419	377	8.63
24	A	164	148	3.26
25	A	3415	3075	43.78
26	A	3395	3056	3.03
27	A	1763	1587	1.56
28	A	1599	1440	8.46
29	A	1484	1336	0.13
30	A	1361	1225	2.08
31	A	1275	1148	1.49
32	A	1190	1071	6.30
33	A	850	765	62.09
34	A	692	623	0.48
35	A	594	534	12.37
36	A	180	162	2.61

Atom	y (Å)	z (Å)
C1	0.000	0.588
C2	0.000	2.030
C3	1.209	-0.119
C4	-1.209	-0.119
C5	1.208	-1.512
C6	-1.208	-1.512
C7	0.000	-2.212
C8	0.000	3.231
H9	0.000	4.284
H10	2.135	0.420
H11	-2.135	0.420
H12	2.138	-2.044
H13	-2.138	-2.044
H14	0.000	-3.284

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4417	1.4008	1.4008	2.4225	2.4225	2.8001	2.6427	3.6956	2.1416	2.1416	3.3913	3.3913	3.8721
C2	1.4417		2.4660	2.4660	3.7420	3.7420	4.2418	1.2010	2.2538	2.6740	2.6740	4.6012	4.6012	5.3138
C3	1.4008	2.4660		2.4179	1.3925	2.7890	2.4166	3.5618	4.5661	1.0717	3.3872	2.1375	3.8609	3.3876
C4	1.4008	2.4660	2.4179		2.7890	1.3925	2.4166	3.5618	4.5661	3.3872	1.0717	3.8609	2.1375	3.3876
C5	2.4225	3.7420	1.3925	2.7890		2.4151	1.3958	4.8941	5.9201	2.1429	3.8606	1.0719	3.3874	2.1444
C6	2.4225	3.7420	2.7890	1.3925	2.4151		1.3958	4.8941	5.9201	3.8606	2.1429	3.3874	1.0719	2.1444
C7	2.8001	4.2418	2.4166	2.4166	1.3958	1.3958		5.4428	6.4957	3.3889	3.3889	2.1443	2.1443	1.0720
C8	2.6427	1.2010	3.5618	3.5618	4.8941	4.8941	5.4428		1.0528	3.5299	3.5299	5.6921	5.6921	6.5148
H9	3.6956	2.2538	4.5661	4.5661	5.9201	5.9201	6.4957	1.0528		4.4145	4.4145	6.6796	6.6796	7.5677
H10	2.1416	2.6740	1.0717	3.3872	2.1429	3.8606	3.3889	3.5299	4.4145		4.2700	2.4644	4.9325	4.2751
H11	2.1416	2.6740	3.3872	1.0717	3.8606	2.1429	3.3889	3.5299	4.4145	4.2700		4.9325	2.4644	4.2751
H12	3.3913	4.6012	2.1375	3.8609	1.0719	3.3874	2.1443	5.6921	6.6796	2.4644	4.9325		4.2755	2.4710
H13	3.3913	4.6012	3.8609	2.1375	3.3874	1.0719	2.1443	5.6921	6.6796	4.9325	2.4644	4.2755		2.4710
H14	3.8721	5.3138	3.3876	3.3876	2.1444	2.1444	1.0720	6.5148	7.5677	4.2751	4.2751	2.4710	2.4710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.283
C1	C3	H10	119.446	C1	C4	C6	120.283
C1	C4	H11	119.446	C2	C1	C3	120.341
C2	C1	C4	120.341	C2	C8	H9	180.000
C3	C1	C4	119.319	C3	C5	C7	120.159
C3	C5	H12	119.739	C4	C6	C7	120.159
C4	C6	H13	119.739	C5	C3	H10	120.271
C5	C7	C6	119.796	C5	C7	H14	120.102
C6	C4	H11	120.271	C6	C7	H14	120.102
C7	C5	H12	120.102	C7	C6	H13	120.102

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: HF/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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Number	Element	Mulliken
1	C	0.240
2	C	0.067
3	C	-0.322
4	C	-0.322
5	C	-0.207
6	C	-0.207
7	C	-0.214
8	C	-0.414
9	H	0.264
10	H	0.232
11	H	0.232
12	H	0.217
13	H	0.217
14	H	0.219

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: HF/SDD

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)