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	hartrees
Energy at 0K	-307.480190
Energy at 298.15K	-307.484377
HF Energy	-306.428405
Nuclear repulsion energy	297.763045

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3490	3317	68.01
2	A₁	3231	3070	9.87
3	A₁	3217	3057	9.50
4	A₁	3202	3043	0.47
5	A₁	2128	2022	0.18
6	A₁	1649	1567	3.73
7	A₁	1526	1450	19.79
8	A₁	1229	1168	0.98
9	A₁	1212	1152	0.01
10	A₁	1053	1001	4.90
11	A₁	1016	965	0.24
12	A₁	773	735	1.89
13	A₁	469	446	0.27
14	A₂	865	822	0.00
15	A₂	813	772	0.00
16	A₂	387	368	0.00
17	B₁	862	819	0.01
18	B₁	851	808	1.72
19	B₁	713	677	114.55
20	B₁	552	525	10.49
21	B₁	438	416	0.08
22	B₁	402	382	23.27
23	B₁	252	239	5.50
24	B₁	128	121	0.71
25	B₂	3224	3064	20.90
26	B₂	3209	3050	0.83
27	B₂	1621	1540	2.70
28	B₂	1483	1409	6.13
29	B₂	1437	1366	0.33
30	B₂	1343	1276	0.05
31	B₂	1194	1135	0.01
32	B₂	1105	1050	5.38
33	B₂	632	601	0.02
34	B₂	601	571	45.64
35	B₂	514	489	0.14
36	B₂	153	145	1.05

Atom	y (Å)	z (Å)
C1	0.000	0.592
C2	0.000	2.023
C3	1.216	-0.119
C4	-1.216	-0.119
C5	1.211	-1.515
C6	-1.211	-1.515
C7	0.000	-2.218
C8	0.000	3.245
H9	0.000	4.310
H10	2.153	0.432
H11	-2.153	0.432
H12	2.154	-2.056
H13	-2.154	-2.056
H14	0.000	-3.305

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4317	1.4082	1.4082	2.4302	2.4302	2.8094	2.6532	3.7183	2.1590	2.1590	3.4131	3.4131	3.8964
C2	1.4317		2.4632	2.4632	3.7401	3.7401	4.2410	1.2216	2.2866	2.6774	2.6774	4.6130	4.6130	5.3281
C3	1.4082	2.4632		2.4317	1.3965	2.8000	2.4256	3.5767	4.5926	1.0871	3.4137	2.1523	3.8870	3.4101
C4	1.4082	2.4632	2.4317		2.8000	1.3965	2.4256	3.5767	4.5926	3.4137	1.0871	3.8870	2.1523	3.4101
C5	2.4302	3.7401	1.3965	2.8000		2.4220	1.4000	4.9118	5.9498	2.1632	3.8870	1.0870	3.4083	2.1607
C6	2.4302	3.7401	2.8000	1.3965	2.4220		1.4000	4.9118	5.9498	3.8870	2.1632	3.4083	1.0870	2.1607
C7	2.8094	4.2410	2.4256	2.4256	1.4000	1.4000		5.4626	6.5277	3.4142	3.4142	2.1602	2.1602	1.0870
C8	2.6532	1.2216	3.5767	3.5767	4.9118	4.9118	5.4626		1.0651	3.5424	3.5424	5.7217	5.7217	6.5496
H9	3.7183	2.2866	4.5926	4.5926	5.9498	5.9498	6.5277	1.0651		4.4356	4.4356	6.7204	6.7204	7.6147
H10	2.1590	2.6774	1.0871	3.4137	2.1632	3.8870	3.4142	3.5424	4.4356		4.3062	2.4878	4.9741	4.3126
H11	2.1590	2.6774	3.4137	1.0871	3.8870	2.1632	3.4142	3.5424	4.4356	4.3062		4.9741	2.4878	4.3126
H12	3.4131	4.6130	2.1523	3.8870	1.0870	3.4083	2.1602	5.7217	6.7204	2.4878	4.9741		4.3083	2.4900
H13	3.4131	4.6130	3.8870	2.1523	3.4083	1.0870	2.1602	5.7217	6.7204	4.9741	2.4878	4.3083		2.4900
H14	3.8964	5.3281	3.4101	3.4101	2.1607	2.1607	1.0870	6.5496	7.6147	4.3126	4.3126	2.4900	2.4900

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.099
C1	C3	H10	119.261	C1	C4	C6	120.099
C1	C4	H11	119.261	C2	C1	C3	120.299
C2	C1	C4	120.299	C2	C8	H9	180.000
C3	C1	C4	119.402	C3	C5	C7	120.314
C3	C5	H12	119.618	C4	C6	C7	120.314
C4	C6	H13	119.618	C5	C3	H10	120.640
C5	C7	C6	119.771	C5	C7	H14	120.115
C6	C4	H11	120.640	C6	C7	H14	120.115
C7	C5	H12	120.068	C7	C6	H13	120.068

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: MP2/6-311G*

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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All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: MP2/6-311G*

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)