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	hartrees
Energy at 0K	-307.486958
Energy at 298.15K	-307.490930
HF Energy	-306.396619
Nuclear repulsion energy	298.223998

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	154	145	1.38
2	A	154	144	3.54
3	A	3528	3314	73.64
4	A	3279	3080	9.44
5	A	3265	3067	8.47
6	A	3250	3052	0.61
7	A	2146	2016	0.40
8	A	1669	1568	4.79
9	A	1544	1450	14.58
10	A	1240	1165	1.87
11	A	1223	1148	0.05
12	A	1062	998	5.22
13	A	1023	961	0.18
14	A	779	732	1.69
15	A	471	443	0.25
16	A	917	861	0.00
17	A	834	783	0.00
18	A	383	359	0.00
19	A	908	853	0.14
20	A	874	821	0.76
21	A	722	678	120.16
22	A	561	527	31.31
23	A	417	392	13.22
24	A	289	271	0.04
25	A	125	117	4.25
26	A	3272	3073	19.43
27	A	3257	3059	0.89
28	A	1641	1541	1.83
29	A	1501	1410	3.60
30	A	1456	1367	0.08
31	A	1359	1276	0.00
32	A	1206	1132	0.00
33	A	1117	1049	5.00
34	A	636	597	1.69
35	A	626	588	53.41
36	A	516	485	1.01

Atom	y (Å)	z (Å)
C1	0.000	0.589
C2	0.000	2.020
C3	1.214	-0.119
C4	-1.214	-0.119
C5	1.209	-1.513
C6	-1.209	-1.513
C7	0.000	-2.214
C8	0.000	3.244
H9	0.000	4.307
H10	2.148	0.428
H11	-2.148	0.428
H12	2.148	-2.052
H13	-2.148	-2.052
H14	0.000	-3.297

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4306	1.4055	1.4055	2.4252	2.4252	2.8035	2.6549	3.7181	2.1538	2.1538	3.4040	3.4040	3.8856
C2	1.4306		2.4595	2.4595	3.7342	3.7342	4.2341	1.2242	2.2875	2.6733	2.6733	4.6033	4.6033	5.3163
C3	1.4055	2.4595		2.4280	1.3941	2.7954	2.4215	3.5756	4.5899	1.0823	3.4060	2.1463	3.8776	3.4013
C4	1.4055	2.4595	2.4280		2.7954	1.3941	2.4215	3.5756	4.5899	3.4060	1.0823	3.8776	2.1463	3.4013
C5	2.4252	3.7342	1.3941	2.7954		2.4179	1.3975	4.9085	5.9448	2.1564	3.8776	1.0822	3.3995	2.1544
C6	2.4252	3.7342	2.7954	1.3941	2.4179		1.3975	4.9085	5.9448	3.8776	2.1564	3.3995	1.0822	2.1544
C7	2.8035	4.2341	2.4215	2.4215	1.3975	1.3975		5.4583	6.5216	3.4051	3.4051	2.1538	2.1538	1.0821
C8	2.6549	1.2242	3.5756	3.5756	4.9085	4.9085	5.4583		1.0633	3.5415	3.5415	5.7147	5.7147	6.5405
H9	3.7181	2.2875	4.5899	4.5899	5.9448	5.9448	6.5216	1.0633		4.4341	4.4341	6.7119	6.7119	7.6037
H10	2.1538	2.6733	1.0823	3.4060	2.1564	3.8776	3.4051	3.5415	4.4341		4.2955	2.4798	4.9598	4.2994
H11	2.1538	2.6733	3.4060	1.0823	3.8776	2.1564	3.4051	3.5415	4.4341	4.2955		4.9598	2.4798	4.2994
H12	3.4040	4.6033	2.1463	3.8776	1.0822	3.3995	2.1538	5.7147	6.7119	2.4798	4.9598		4.2953	2.4823
H13	3.4040	4.6033	3.8776	2.1463	3.3995	1.0822	2.1538	5.7147	6.7119	4.9598	2.4798	4.2953		2.4823
H14	3.8856	5.3163	3.4013	3.4013	2.1544	2.1544	1.0821	6.5405	7.6037	4.2994	4.2994	2.4823	2.4823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.053
C1	C3	H10	119.366	C1	C4	C6	120.053
C1	C4	H11	119.366	C2	C1	C3	120.262
C2	C1	C4	120.262	C2	C8	H9	180.000
C3	C1	C4	119.476	C3	C5	C7	120.318
C3	C5	H12	119.632	C4	C6	C7	120.318
C4	C6	H13	119.632	C5	C3	H10	120.581
C5	C7	C6	119.781	C5	C7	H14	120.110
C6	C4	H11	120.581	C6	C7	H14	120.110
C7	C5	H12	120.050	C7	C6	H13	120.050

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: MP2=FULL/6-31+G**

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=FULL/6-31+G**

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)