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	hartrees
Energy at 0K	-307.379802
Energy at 298.15K	-307.384097
HF Energy	-306.374140
Nuclear repulsion energy	298.116788

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3518	3318	70.05
2	A₁	3249	3064	9.21
3	A₁	3237	3052	8.79
4	A₁	3222	3038	0.68
5	A₁	2157	2034	0.77
6	A₁	1675	1579	3.65
7	A₁	1549	1460	18.93
8	A₁	1245	1174	1.35
9	A₁	1230	1160	0.06
10	A₁	1069	1008	3.79
11	A₁	1028	969	0.39
12	A₁	782	737	1.90
13	A₁	473	446	0.24
14	A₂	888	838	0.00
15	A₂	824	777	0.00
16	A₂	393	370	0.00
17	B₁	893	842	0.22
18	B₁	862	813	0.77
19	B₁	724	683	92.53
20	B₁	560	528	9.70
21	B₁	488	460	0.54
22	B₁	404	381	23.54
23	B₁	284	267	8.64
24	B₁	136	128	0.37
25	B₂	3243	3058	18.65
26	B₂	3229	3045	1.27
27	B₂	1647	1553	2.04
28	B₂	1504	1419	5.74
29	B₂	1454	1371	0.21
30	B₂	1359	1282	0.04
31	B₂	1216	1147	0.01
32	B₂	1123	1059	3.73
33	B₂	638	602	0.01
34	B₂	579	546	45.36
35	B₂	511	482	1.18
36	B₂	156	147	0.59

Atom	y (Å)	z (Å)
C1	0.000	0.589
C2	0.000	2.020
C3	1.214	-0.120
C4	-1.214	-0.120
C5	1.209	-1.513
C6	-1.209	-1.513
C7	0.000	-2.214
C8	0.000	3.244
H9	0.000	4.311
H10	2.151	0.431
H11	-2.151	0.431
H12	2.152	-2.054
H13	-2.152	-2.054
H14	0.000	-3.302

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4313	1.4056	1.4056	2.4252	2.4252	2.8034	2.6547	3.7214	2.1571	2.1571	3.4086	3.4086	3.8908
C2	1.4313		2.4603	2.4603	3.7348	3.7348	4.2347	1.2234	2.2901	2.6746	2.6746	4.6081	4.6081	5.3221
C3	1.4056	2.4603		2.4274	1.3937	2.7947	2.4208	3.5759	4.5935	1.0875	3.4098	2.1501	3.8821	3.4056
C4	1.4056	2.4603	2.4274		2.7947	1.3937	2.4208	3.5759	4.5935	3.4098	1.0875	3.8821	2.1501	3.4056
C5	2.4252	3.7348	1.3937	2.7947		2.4174	1.3972	4.9084	5.9480	2.1611	3.8822	1.0874	3.4039	2.1585
C6	2.4252	3.7348	2.7947	1.3937	2.4174		1.3972	4.9084	5.9480	3.8822	2.1611	3.4039	1.0874	2.1585
C7	2.8034	4.2347	2.4208	2.4208	1.3972	1.3972		5.4582	6.5248	3.4099	3.4099	2.1579	2.1579	1.0874
C8	2.6547	1.2234	3.5759	3.5759	4.9084	4.9084	5.4582		1.0667	3.5410	3.5410	5.7185	5.7185	6.5455
H9	3.7214	2.2901	4.5935	4.5935	5.9480	5.9480	6.5248	1.0667		4.4358	4.4358	6.7188	6.7188	7.6122
H10	2.1571	2.6746	1.0875	3.4098	2.1611	3.8822	3.4099	3.5410	4.4358		4.3025	2.4856	4.9695	4.3085
H11	2.1571	2.6746	3.4098	1.0875	3.8822	2.1611	3.4099	3.5410	4.4358	4.3025		4.9695	2.4856	4.3085
H12	3.4086	4.6081	2.1501	3.8821	1.0874	3.4039	2.1579	5.7185	6.7188	2.4856	4.9695		4.3039	2.4873
H13	3.4086	4.6081	3.8821	2.1501	3.4039	1.0874	2.1579	5.7185	6.7188	4.9695	2.4856	4.3039		2.4873
H14	3.8908	5.3221	3.4056	3.4056	2.1585	2.1585	1.0874	6.5455	7.6122	4.3085	4.3085	2.4873	2.4873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.080
C1	C3	H10	119.271	C1	C4	C6	120.080
C1	C4	H11	119.271	C2	C1	C3	120.286
C2	C1	C4	120.286	C2	C8	H9	180.000
C3	C1	C4	119.428	C3	C5	C7	120.316
C3	C5	H12	119.626	C4	C6	C7	120.316
C4	C6	H13	119.626	C5	C3	H10	120.649
C5	C7	C6	119.781	C5	C7	H14	120.110
C6	C4	H11	120.649	C6	C7	H14	120.110
C7	C5	H12	120.058	C7	C6	H13	120.058

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: MP2/6-31G*

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: MP2/6-31G*

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)