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	hartrees
Energy at 0K	-308.247317
Energy at 298.15K	-308.252167
Nuclear repulsion energy	299.587302

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3518	3340	76.50
2	A	3251	3086	4.76
3	A	3238	3074	18.70
4	A	3218	3055	0.25
5	A	2250	2136	1.76
6	A	1686	1601	1.84
7	A	1547	1469	15.75
8	A	1244	1181	1.23
9	A	1212	1150	0.00
10	A	1066	1012	3.00
11	A	1019	967	0.38
12	A	779	739	2.78
13	A	467	444	0.36
14	A	980	931	0.00
15	A	863	819	0.00
16	A	410	389	0.00
17	A	1008	957	0.08
18	A	938	891	3.69
19	A	779	739	45.55
20	A	708	672	22.56
21	A	601	570	37.72
22	A	561	533	14.04
23	A	377	358	1.70
24	A	146	138	1.15
25	A	3247	3082	20.00
26	A	3228	3064	5.61
27	A	1658	1574	1.00
28	A	1498	1422	5.25
29	A	1379	1309	0.34
30	A	1344	1276	0.00
31	A	1195	1134	0.01
32	A	1117	1061	3.99
33	A	651	618	42.97
34	A	628	597	0.93
35	A	535	508	1.93
36	A	154	146	0.73

Atom	y (Å)	z (Å)
C1	0.000	0.589
C2	0.000	2.015
C3	1.208	-0.120
C4	-1.208	-0.120
C5	1.203	-1.506
C6	-1.203	-1.506
C7	0.000	-2.203
C8	0.000	3.223
H9	0.000	4.288
H10	2.142	0.428
H11	-2.142	0.428
H12	2.144	-2.046
H13	-2.144	-2.046
H14	0.000	-3.287

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4264	1.4001	1.4001	2.4161	2.4161	2.7920	2.6338	3.6991	2.1483	2.1483	3.3967	3.3967	3.8763
C2	1.4264		2.4529	2.4529	3.7215	3.7215	4.2184	1.2075	2.2728	2.6662	2.6662	4.5922	4.5922	5.3027
C3	1.4001	2.4529		2.4151	1.3866	2.7810	2.4080	3.5539	4.5702	1.0834	3.3943	2.1416	3.8653	3.3901
C4	1.4001	2.4529	2.4151		2.7810	1.3866	2.4080	3.5539	4.5702	3.3943	1.0834	3.8653	2.1416	3.3901
C5	2.4161	3.7215	1.3866	2.7810		2.4063	1.3903	4.8797	5.9180	2.1504	3.8644	1.0843	3.3900	2.1494
C6	2.4161	3.7215	2.7810	1.3866	2.4063		1.3903	4.8797	5.9180	3.8644	2.1504	3.3900	1.0843	2.1494
C7	2.7920	4.2184	2.4080	2.4080	1.3903	1.3903		5.4259	6.4911	3.3930	3.3930	2.1494	2.1494	1.0843
C8	2.6338	1.2075	3.5539	3.5539	4.8797	4.8797	5.4259		1.0653	3.5213	3.5213	5.6880	5.6880	6.5102
H9	3.6991	2.2728	4.5702	4.5702	5.9180	5.9180	6.4911	1.0653		4.4145	4.4145	6.6868	6.6868	7.5754
H10	2.1483	2.6662	1.0834	3.3943	2.1504	3.8644	3.3930	3.5213	4.4145		4.2845	2.4740	4.9487	4.2889
H11	2.1483	2.6662	3.3943	1.0834	3.8644	2.1504	3.3930	3.5213	4.4145	4.2845		4.9487	2.4740	4.2889
H12	3.3967	4.5922	2.1416	3.8653	1.0843	3.3900	2.1494	5.6880	6.6868	2.4740	4.9487		4.2873	2.4773
H13	3.3967	4.5922	3.8653	2.1416	3.3900	1.0843	2.1494	5.6880	6.6868	4.9487	2.4740	4.2873		2.4773
H14	3.8763	5.3027	3.3901	3.3901	2.1494	2.1494	1.0843	6.5102	7.5754	4.2889	4.2889	2.4773	2.4773

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.224
C1	C3	H10	119.218	C1	C4	C6	120.224
C1	C4	H11	119.218	C2	C1	C3	120.406
C2	C1	C4	120.406	C2	C8	H9	180.000
C3	C1	C4	119.187	C3	C5	C7	120.258
C3	C5	H12	119.657	C4	C6	C7	120.258
C4	C6	H13	119.657	C5	C3	H10	120.558
C5	C7	C6	119.848	C5	C7	H14	120.076
C6	C4	H11	120.558	C6	C7	H14	120.076
C7	C5	H12	120.084	C7	C6	H13	120.084

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: B1B95/6-31G*

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	-0.023
2	C	0.319
3	C	-0.137
4	C	-0.137
5	C	-0.167
6	C	-0.167
7	C	-0.147
8	C	-0.603
9	H	0.226
10	H	0.173
11	H	0.173
12	H	0.164
13	H	0.164
14	H	0.162

<r²>	262.988
(<r²>)^1/2	16.217

All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: B1B95/6-31G*

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)