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	hartrees
Energy at 0K	-306.489899
Energy at 298.15K	-306.495393
HF Energy	-306.489899
Nuclear repulsion energy	301.391461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3617	3279	94.86
2	A₁	3356	3042	5.05
3	A₁	3342	3029	20.35
4	A₁	3320	3009	0.20
5	A₁	2379	2156	10.47
6	A₁	1784	1617	2.14
7	A₁	1650	1496	20.85
8	A₁	1294	1173	1.67
9	A₁	1287	1167	0.00
10	A₁	1119	1014	2.79
11	A₁	1084	983	0.06
12	A₁	819	743	3.69
13	A₁	500	453	0.21
14	A₂	1107	1003	0.00
15	A₂	953	864	0.00
16	A₂	451	409	0.00
17	B₁	1120	1015	0.05
18	B₁	1050	952	4.63
19	B₁	857	777	55.70
20	B₁	792	718	56.37
21	B₁	767	695	39.37
22	B₁	609	552	2.22
23	B₁	410	372	6.20
24	B₁	157	142	2.46
25	B₂	3351	3038	20.65
26	B₂	3331	3019	5.57
27	B₂	1753	1589	1.39
28	B₂	1594	1445	6.91
29	B₂	1461	1324	0.25
30	B₂	1319	1196	1.02
31	B₂	1194	1083	5.12
32	B₂	1166	1057	0.47
33	B₂	829	752	42.82
34	B₂	681	617	0.73
35	B₂	587	532	8.88
36	B₂	180	163	1.69

Atom	y (Å)	z (Å)
C1	0.000	0.581
C2	0.000	2.017
C3	1.197	-0.120
C4	-1.197	-0.120
C5	1.194	-1.496
C6	-1.194	-1.496
C7	0.000	-2.187
C8	0.000	3.193
H9	0.000	4.246
H10	2.121	0.421
H11	-2.121	0.421
H12	2.124	-2.030
H13	-2.124	-2.030
H14	0.000	-3.259

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4365	1.3868	1.3868	2.3958	2.3958	2.7679	2.6125	3.6657	2.1274	2.1274	3.3654	3.3654	3.8398
C2	1.4365		2.4491	2.4491	3.7108	3.7108	4.2044	1.1760	2.2292	2.6545	2.6545	4.5704	4.5704	5.2763
C3	1.3868	2.4491		2.3943	1.3768	2.7595	2.3893	3.5223	4.5269	1.0710	3.3624	2.1233	3.8315	3.3602
C4	1.3868	2.4491	2.3943		2.7595	1.3768	2.3893	3.5223	4.5269	3.3624	1.0710	3.8315	2.1233	3.3602
C5	2.3958	3.7108	1.3768	2.7595		2.3886	1.3798	4.8391	5.8654	2.1302	3.8305	1.0721	3.3612	2.1294
C6	2.3958	3.7108	2.7595	1.3768	2.3886		1.3798	4.8391	5.8654	3.8305	2.1302	3.3612	1.0721	2.1294
C7	2.7679	4.2044	2.3893	2.3893	1.3798	1.3798		5.3804	6.4336	3.3625	3.3625	2.1301	2.1301	1.0719
C8	2.6125	1.1760	3.5223	3.5223	4.8391	4.8391	5.3804		1.0531	3.4903	3.4903	5.6383	5.6383	6.4524
H9	3.6657	2.2292	4.5269	4.5269	5.8654	5.8654	6.4336	1.0531		4.3737	4.3737	6.6257	6.6257	7.5055
H10	2.1274	2.6545	1.0710	3.3624	2.1302	3.8305	3.3625	3.4903	4.3737		4.2430	2.4512	4.9025	4.2484
H11	2.1274	2.6545	3.3624	1.0710	3.8305	2.1302	3.3625	3.4903	4.3737	4.2430		4.9025	2.4512	4.2484
H12	3.3654	4.5704	2.1233	3.8315	1.0721	3.3612	2.1301	5.6383	6.6257	2.4512	4.9025		4.2485	2.4545
H13	3.3654	4.5704	3.8315	2.1233	3.3612	1.0721	2.1301	5.6383	6.6257	4.9025	2.4512	4.2485		2.4545
H14	3.8398	5.2763	3.3602	3.3602	2.1294	2.1294	1.0719	6.4524	7.5055	4.2484	4.2484	2.4545	2.4545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.202
C1	C3	H10	119.341	C1	C4	C6	120.202
C1	C4	H11	119.341	C2	C1	C3	120.319
C2	C1	C4	120.319	C2	C8	H9	180.000
C3	C1	C4	119.362	C3	C5	C7	120.169
C3	C5	H12	119.720	C4	C6	C7	120.169
C4	C6	H13	119.720	C5	C3	H10	120.456
C5	C7	C6	119.895	C5	C7	H14	120.052
C6	C4	H11	120.456	C6	C7	H14	120.052
C7	C5	H12	120.111	C7	C6	H13	120.111

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: HF/Def2TZVPP

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	-0.207
2	C	-0.010
3	C	-0.106
4	C	-0.106
5	C	-0.160
6	C	-0.160
7	C	-0.023
8	C	0.096
9	H	0.192
10	H	0.100
11	H	0.100
12	H	0.094
13	H	0.094
14	H	0.097

<r²>	261.710
(<r²>)^1/2	16.177

All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)