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	hartrees
Energy at 0K	-308.259730
Energy at 298.15K	-308.264589
Nuclear repulsion energy	299.386842

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3504	3345	83.39
2	A	3237	3090	4.46
3	A	3224	3078	16.73
4	A	3205	3060	0.28
5	A	2239	2138	1.76
6	A	1675	1599	1.94
7	A	1534	1465	15.60
8	A	1237	1181	1.22
9	A	1201	1147	0.00
10	A	1059	1011	3.04
11	A	1013	967	0.38
12	A	775	740	2.73
13	A	466	445	0.35
14	A	979	935	0.00
15	A	858	820	0.00
16	A	407	389	0.00
17	A	1004	959	0.06
18	A	934	891	3.41
19	A	775	740	42.15
20	A	705	673	21.92
21	A	607	579	41.43
22	A	561	536	9.50
23	A	375	358	1.87
24	A	145	139	1.10
25	A	3233	3087	18.05
26	A	3214	3069	5.17
27	A	1647	1572	0.98
28	A	1486	1419	5.09
29	A	1374	1312	0.26
30	A	1332	1272	0.00
31	A	1185	1131	0.01
32	A	1109	1059	4.07
33	A	655	625	42.26
34	A	626	597	0.70
35	A	533	509	2.06
36	A	153	146	0.72

Atom	y (Å)	z (Å)
C1	0.000	0.590
C2	0.000	2.016
C3	1.209	-0.120
C4	-1.209	-0.120
C5	1.204	-1.507
C6	-1.204	-1.507
C7	0.000	-2.204
C8	0.000	3.225
H9	0.000	4.290
H10	2.144	0.428
H11	-2.144	0.428
H12	2.145	-2.047
H13	-2.145	-2.047
H14	0.000	-3.289

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4266	1.4015	1.4015	2.4179	2.4179	2.7941	2.6357	3.7007	2.1496	2.1496	3.3987	3.3987	3.8786
C2	1.4266		2.4542	2.4542	3.7234	3.7234	4.2207	1.2091	2.2741	2.6676	2.6676	4.5944	4.5944	5.3052
C3	1.4015	2.4542		2.4173	1.3875	2.7831	2.4098	3.5567	4.5727	1.0837	3.3967	2.1425	3.8676	3.3919
C4	1.4015	2.4542	2.4173		2.7831	1.3875	2.4098	3.5567	4.5727	3.3967	1.0837	3.8676	2.1425	3.3919
C5	2.4179	3.7234	1.3875	2.7831		2.4079	1.3913	4.8833	5.9213	2.1515	3.8668	1.0845	3.3918	2.1504
C6	2.4179	3.7234	2.7831	1.3875	2.4079		1.3913	4.8833	5.9213	3.8668	2.1515	3.3918	1.0845	2.1504
C7	2.7941	4.2207	2.4098	2.4098	1.3913	1.3913		5.4298	6.4948	3.3950	3.3950	2.1503	2.1503	1.0845
C8	2.6357	1.2091	3.5567	3.5567	4.8833	4.8833	5.4298		1.0650	3.5240	3.5240	5.6918	5.6918	6.5143
H9	3.7007	2.2741	4.5727	4.5727	5.9213	5.9213	6.4948	1.0650		4.4171	4.4171	6.6904	6.6904	7.5793
H10	2.1496	2.6676	1.0837	3.3967	2.1515	3.8668	3.3950	3.5240	4.4171		4.2871	2.4753	4.9513	4.2910
H11	2.1496	2.6676	3.3967	1.0837	3.8668	2.1515	3.3950	3.5240	4.4171	4.2871		4.9513	2.4753	4.2910
H12	3.3987	4.5944	2.1425	3.8676	1.0845	3.3918	2.1503	5.6918	6.6904	2.4753	4.9513		4.2891	2.4782
H13	3.3987	4.5944	3.8676	2.1425	3.3918	1.0845	2.1503	5.6918	6.6904	4.9513	2.4753	4.2891		2.4782
H14	3.8786	5.3052	3.3919	3.3919	2.1504	2.1504	1.0845	6.5143	7.5793	4.2910	4.2910	2.4782	2.4782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.214
C1	C3	H10	119.213	C1	C4	C6	120.214
C1	C4	H11	119.213	C2	C1	C3	120.409
C2	C1	C4	120.409	C2	C8	H9	180.000
C3	C1	C4	119.183	C3	C5	C7	120.271
C3	C5	H12	119.655	C4	C6	C7	120.271
C4	C6	H13	119.655	C5	C3	H10	120.573
C5	C7	C6	119.849	C5	C7	H14	120.076
C6	C4	H11	120.573	C6	C7	H14	120.076
C7	C5	H12	120.075	C7	C6	H13	120.075

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	-0.050
2	C	0.295
3	C	-0.078
4	C	-0.078
5	C	-0.119
6	C	-0.119
7	C	-0.101
8	C	-0.537
9	H	0.188
10	H	0.125
11	H	0.125
12	H	0.117
13	H	0.117
14	H	0.116

<r²>	263.330
(<r²>)^1/2	16.227

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)