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	hartrees
Energy at 0K	-307.408788
Energy at 298.15K	-307.413356
HF Energy	-306.375663
Nuclear repulsion energy	298.280737

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3501	3313	59.78
2	A₁	3234	3061	7.59
3	A₁	3222	3049	15.41
4	A₁	3204	3033	0.40
5	A₁	2248	2127	0.06
6	A₁	1706	1615	3.24
7	A₁	1568	1484	18.61
8	A₁	1250	1183	1.40
9	A₁	1233	1167	0.00
10	A₁	1076	1018	3.56
11	A₁	1037	981	0.31
12	A₁	786	744	2.23
13	A₁	476	451	0.16
14	A₂	919	870	0.00
15	A₂	843	798	0.00
16	A₂	401	380	0.00
17	B₁	916	867	0.40
18	B₁	884	837	1.24
19	B₁	738	698	91.78
20	B₁	597	565	5.87
21	B₁	543	514	4.45
22	B₁	456	431	31.30
23	B₁	339	321	0.61
24	B₁	142	134	0.85
25	B₂	3229	3056	22.14
26	B₂	3212	3041	3.16
27	B₂	1676	1587	1.77
28	B₂	1515	1434	5.83
29	B₂	1375	1301	0.08
30	B₂	1316	1246	0.51
31	B₂	1209	1144	0.07
32	B₂	1130	1069	3.43
33	B₂	645	610	0.12
34	B₂	612	580	46.20
35	B₂	528	500	0.31
36	B₂	161	152	0.67

Atom	y (Å)	z (Å)
C1	0.000	0.587
C2	0.000	2.028
C3	1.212	-0.120
C4	-1.212	-0.120
C5	1.208	-1.513
C6	-1.208	-1.513
C7	0.000	-2.213
C8	0.000	3.238
H9	0.000	4.307
H10	2.150	0.431
H11	-2.150	0.431
H12	2.152	-2.055
H13	-2.152	-2.055
H14	0.000	-3.301

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4407	1.4034	1.4034	2.4225	2.4225	2.7997	2.6509	3.7199	2.1561	2.1561	3.4073	3.4073	3.8881
C2	1.4407		2.4663	2.4663	3.7410	3.7410	4.2404	1.2101	2.2792	2.6784	2.6784	4.6149	4.6149	5.3288
C3	1.4034	2.4663		2.4244	1.3929	2.7923	2.4183	3.5701	4.5899	1.0880	3.4075	2.1508	3.8809	3.4042
C4	1.4034	2.4663	2.4244		2.7923	1.3929	2.4183	3.5701	4.5899	3.4075	1.0880	3.8809	2.1508	3.4042
C5	2.4225	3.7410	1.3929	2.7923		2.4158	1.3959	4.9019	5.9438	2.1603	3.8803	1.0886	3.4033	2.1579
C6	2.4225	3.7410	2.7923	1.3929	2.4158		1.3959	4.9019	5.9438	3.8803	2.1603	3.4033	1.0886	2.1579
C7	2.7997	4.2404	2.4183	2.4183	1.3959	1.3959		5.4505	6.5196	3.4078	3.4078	2.1578	2.1578	1.0884
C8	2.6509	1.2101	3.5701	3.5701	4.9019	4.9019	5.4505		1.0690	3.5360	3.5360	5.7134	5.7134	6.5390
H9	3.7199	2.2792	4.5899	4.5899	5.9438	5.9438	6.5196	1.0690		4.4325	4.4325	6.7157	6.7157	7.6080
H10	2.1561	2.6784	1.0880	3.4075	2.1603	3.8803	3.4078	3.5360	4.4325		4.3008	2.4856	4.9689	4.3072
H11	2.1561	2.6784	3.4075	1.0880	3.8803	2.1603	3.4078	3.5360	4.4325	4.3008		4.9689	2.4856	4.3072
H12	3.4073	4.6149	2.1508	3.8809	1.0886	3.4033	2.1578	5.7134	6.7157	2.4856	4.9689		4.3041	2.4869
H13	3.4073	4.6149	3.8809	2.1508	3.4033	1.0886	2.1578	5.7134	6.7157	4.9689	2.4856	4.3041		2.4869
H14	3.8881	5.3288	3.4042	3.4042	2.1579	2.1579	1.0884	6.5390	7.6080	4.3072	4.3072	2.4869	2.4869

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.076
C1	C3	H10	119.319	C1	C4	C6	120.076
C1	C4	H11	119.319	C2	C1	C3	120.255
C2	C1	C4	120.255	C2	C8	H9	180.000
C3	C1	C4	119.490	C3	C5	C7	120.263
C3	C5	H12	119.668	C4	C6	C7	120.263
C4	C6	H13	119.668	C5	C3	H10	120.604
C5	C7	C6	119.832	C5	C7	H14	120.084
C6	C4	H11	120.604	C6	C7	H14	120.084
C7	C5	H12	120.069	C7	C6	H13	120.069

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: CCD/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: CCD/6-31G*

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)