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	hartrees
Energy at 0K	-308.047342
Energy at 298.15K	-308.052043
HF Energy	-307.710475
Nuclear repulsion energy	298.386097

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3514	3336	73.53
2	A₁	3243	3078	7.61
3	A₁	3231	3067	17.60
4	A₁	3213	3049	0.35
5	A₁	2196	2084	0.23
6	A₁	1669	1584	2.28
7	A₁	1548	1469	16.33
8	A₁	1238	1175	1.62
9	A₁	1221	1159	0.02
10	A₁	1063	1009	2.86
11	A₁	1023	971	0.10
12	A₁	780	741	2.67
13	A₁	473	449	0.26
14	A₂	948	900	0.00
15	A₂	852	809	0.00
16	A₂	408	388	0.00
17	B₁	962	913	0.00
18	B₁	911	865	2.60
19	B₁	755	716	68.85
20	B₁	674	640	3.92
21	B₁	566	538	8.00
22	B₁	496	471	39.26
23	B₁	363	344	0.03
24	B₁	144	136	0.88
25	B₂	3238	3073	23.62
26	B₂	3221	3058	4.15
27	B₂	1640	1557	1.33
28	B₂	1498	1422	5.21
29	B₂	1381	1311	0.28
30	B₂	1349	1281	0.00
31	B₂	1205	1144	0.00
32	B₂	1117	1060	3.40
33	B₂	639	606	0.02
34	B₂	611	580	44.75
35	B₂	525	498	0.13
36	B₂	158	150	0.60

Atom	y (Å)	z (Å)
C1	0.000	0.592
C2	0.000	2.025
C3	1.213	-0.120
C4	-1.213	-0.120
C5	1.209	-1.514
C6	-1.209	-1.514
C7	0.000	-2.214
C8	0.000	3.241
H9	0.000	4.306
H10	2.149	0.427
H11	-2.149	0.427
H12	2.149	-2.056
H13	-2.149	-2.056
H14	0.000	-3.299

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4332	1.4064	1.4064	2.4285	2.4285	2.8065	2.6487	3.7135	2.1550	2.1550	3.4101	3.4101	3.8917
C2	1.4332		2.4645	2.4645	3.7403	3.7403	4.2397	1.2155	2.2803	2.6781	2.6781	4.6122	4.6122	5.3249
C3	1.4064	2.4645		2.4252	1.3941	2.7938	2.4199	3.5731	4.5890	1.0840	3.4054	2.1500	3.8790	3.4027
C4	1.4064	2.4645	2.4252		2.7938	1.3941	2.4199	3.5731	4.5890	3.4054	1.0840	3.8790	2.1500	3.4027
C5	2.4285	3.7403	1.3941	2.7938		2.4170	1.3966	4.9064	5.9442	2.1567	3.8779	1.0852	3.4010	2.1558
C6	2.4285	3.7403	2.7938	1.3941	2.4170		1.3966	4.9064	5.9442	3.8779	2.1567	3.4010	1.0852	2.1558
C7	2.8065	4.2397	2.4199	2.4199	1.3966	1.3966		5.4552	6.5200	3.4046	3.4046	2.1550	2.1550	1.0852
C8	2.6487	1.2155	3.5731	3.5731	4.9064	4.9064	5.4552		1.0648	3.5406	3.5406	5.7158	5.7158	6.5404
H9	3.7135	2.2803	4.5890	4.5890	5.9442	5.9442	6.5200	1.0648		4.4343	4.4343	6.7145	6.7145	7.6052
H10	2.1550	2.6781	1.0840	3.4054	2.1567	3.8779	3.4046	3.5406	4.4343		4.2972	2.4822	4.9630	4.3013
H11	2.1550	2.6781	3.4054	1.0840	3.8779	2.1567	3.4046	3.5406	4.4343	4.2972		4.9630	2.4822	4.3013
H12	3.4101	4.6122	2.1500	3.8790	1.0852	3.4010	2.1550	5.7158	6.7145	2.4822	4.9630		4.2982	2.4832
H13	3.4101	4.6122	3.8790	2.1500	3.4010	1.0852	2.1550	5.7158	6.7145	4.9630	2.4822	4.2982		2.4832
H14	3.8917	5.3249	3.4027	3.4027	2.1558	2.1558	1.0852	6.5404	7.6052	4.3013	4.3013	2.4832	2.4832

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.264
C1	C3	H10	119.270	C1	C4	C6	120.264
C1	C4	H11	119.270	C2	C1	C3	120.432
C2	C1	C4	120.432	C2	C8	H9	180.000
C3	C1	C4	119.135	C3	C5	C7	120.248
C3	C5	H12	119.747	C4	C6	C7	120.248
C4	C6	H13	119.747	C5	C3	H10	120.467
C5	C7	C6	119.841	C5	C7	H14	120.080
C6	C4	H11	120.467	C6	C7	H14	120.080
C7	C5	H12	120.005	C7	C6	H13	120.005

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	C	-0.001
2	C	0.254
3	C	-0.156
4	C	-0.156
5	C	-0.165
6	C	-0.165
7	C	-0.153
8	C	-0.555
9	H	0.242
10	H	0.178
11	H	0.178
12	H	0.166
13	H	0.166
14	H	0.166

<r²>	265.255
(<r²>)^1/2	16.287

All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)