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	hartrees
Energy at 0K	-307.444890
Energy at 298.15K	-307.449518
HF Energy	-306.376553
Nuclear repulsion energy	298.809792

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3533	3315	67.49
2	A₁	3263	3062	6.72
3	A₁	3251	3050	14.52
4	A₁	3233	3033	0.27
5	A₁	2289	2148	0.06
6	A₁	1713	1607	2.94
7	A₁	1576	1479	19.68
8	A₁	1257	1179	1.07
9	A₁	1239	1163	0.00
10	A₁	1080	1014	3.66
11	A₁	1040	976	0.33
12	A₁	791	742	2.51
13	A₁	479	449	0.18
14	A₂	925	868	0.00
15	A₂	850	798	0.00
16	A₂	404	379	0.00
17	B₁	922	865	0.44
18	B₁	891	836	1.07
19	B₁	743	697	94.76
20	B₁	601	564	7.61
21	B₁	547	513	3.71
22	B₁	461	433	31.84
23	B₁	349	327	0.37
24	B₁	145	136	0.91
25	B₂	3258	3057	19.47
26	B₂	3241	3041	3.16
27	B₂	1682	1578	1.80
28	B₂	1522	1428	6.41
29	B₂	1381	1296	0.10
30	B₂	1314	1233	0.59
31	B₂	1213	1138	0.13
32	B₂	1135	1065	3.64
33	B₂	648	608	0.40
34	B₂	625	587	47.29
35	B₂	533	500	0.42
36	B₂	163	153	0.69

Atom	y (Å)	z (Å)
C1	0.000	0.585
C2	0.000	2.026
C3	1.212	-0.119
C4	-1.212	-0.119
C5	1.208	-1.512
C6	-1.208	-1.512
C7	0.000	-2.211
C8	0.000	3.234
H9	0.000	4.301
H10	2.149	0.431
H11	-2.149	0.431
H12	2.150	-2.052
H13	-2.150	-2.052
H14	0.000	-3.297

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4401	1.4020	1.4020	2.4200	2.4200	2.7961	2.6484	3.7154	2.1547	2.1547	3.4032	3.4032	3.8829
C2	1.4401		2.4634	2.4634	3.7377	3.7377	4.2363	1.2083	2.2753	2.6763	2.6763	4.6101	4.6101	5.3230
C3	1.4020	2.4634		2.4244	1.3926	2.7922	2.4176	3.5652	4.5831	1.0863	3.4060	2.1489	3.8787	3.4017
C4	1.4020	2.4634	2.4244		2.7922	1.3926	2.4176	3.5652	4.5831	3.4060	1.0863	3.8787	2.1489	3.4017
C5	2.4200	3.7377	1.3926	2.7922		2.4158	1.3956	4.8967	5.9366	2.1583	3.8784	1.0866	3.4015	2.1560
C6	2.4200	3.7377	2.7922	1.3926	2.4158		1.3956	4.8967	5.9366	3.8784	2.1583	3.4015	1.0866	2.1560
C7	2.7961	4.2363	2.4176	2.4176	1.3956	1.3956		5.4445	6.5115	3.4052	3.4052	2.1562	2.1562	1.0867
C8	2.6484	1.2083	3.5652	3.5652	4.8967	4.8967	5.4445		1.0670	3.5322	3.5322	5.7068	5.7068	6.5312
H9	3.7154	2.2753	4.5831	4.5831	5.9366	5.9366	6.5115	1.0670		4.4269	4.4269	6.7072	6.7072	7.5983
H10	2.1547	2.6763	1.0863	3.4060	2.1583	3.8784	3.4052	3.5322	4.4269		4.2983	2.4830	4.9650	4.3032
H11	2.1547	2.6763	3.4060	1.0863	3.8784	2.1583	3.4052	3.5322	4.4269	4.2983		4.9650	2.4830	4.3032
H12	3.4032	4.6101	2.1489	3.8787	1.0866	3.4015	2.1562	5.7068	6.7072	2.4830	4.9650		4.3007	2.4848
H13	3.4032	4.6101	3.8787	2.1489	3.4015	1.0866	2.1562	5.7068	6.7072	4.9650	2.4830	4.3007		2.4848
H14	3.8829	5.3230	3.4017	3.4017	2.1560	2.1560	1.0867	6.5312	7.5983	4.3032	4.3032	2.4848	2.4848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	119.985
C1	C3	H10	119.441	C1	C4	C6	119.985
C1	C4	H11	119.441	C2	C1	C3	120.162
C2	C1	C4	120.162	C2	C8	H9	180.000
C3	C1	C4	119.677	C3	C5	C7	120.238
C3	C5	H12	119.668	C4	C6	C7	120.238
C4	C6	H13	119.668	C5	C3	H10	120.574
C5	C7	C6	119.877	C5	C7	H14	120.061
C6	C4	H11	120.574	C6	C7	H14	120.061
C7	C5	H12	120.094	C7	C6	H13	120.094

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: MP3=FULL/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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All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: MP3=FULL/6-31G*

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)