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	hartrees
Energy at 0K	-307.467316
Energy at 298.15K	-307.471847
HF Energy	-306.386017
Nuclear repulsion energy	298.636341

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3543	3311	71.39
2	A	3285	3070	9.45
3	A	3272	3057	9.64
4	A	3256	3043	0.64
5	A	2162	2020	0.65
6	A	1681	1570	3.82
7	A	1553	1452	16.31
8	A	1247	1165	1.86
9	A	1227	1146	0.05
10	A	1069	998	3.24
11	A	1028	961	0.43
12	A	783	731	1.80
13	A	473	442	0.26
14	A	918	858	0.00
15	A	841	785	0.00
16	A	394	368	0.00
17	A	921	860	0.14
18	A	882	824	0.84
19	A	733	685	82.17
20	A	579	541	14.64
21	A	497	465	0.14
22	A	450	421	23.81
23	A	341	319	0.15
24	A	142	133	0.91
25	A	3279	3063	20.57
26	A	3264	3050	1.11
27	A	1653	1544	1.84
28	A	1509	1410	4.51
29	A	1458	1362	0.19
30	A	1362	1272	0.04
31	A	1211	1132	0.01
32	A	1123	1049	3.27
33	A	638	596	0.05
34	A	617	577	42.99
35	A	522	488	0.22
36	A	159	149	0.65

Atom	y (Å)	z (Å)
C1	0.000	0.588
C2	0.000	2.018
C3	1.212	-0.120
C4	-1.212	-0.120
C5	1.207	-1.511
C6	-1.207	-1.511
C7	0.000	-2.211
C8	0.000	3.239
H9	0.000	4.301
H10	2.145	0.428
H11	-2.145	0.428
H12	2.145	-2.050
H13	-2.145	-2.050
H14	0.000	-3.292

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4299	1.4036	1.4036	2.4213	2.4213	2.7984	2.6518	3.7137	2.1508	2.1508	3.3998	3.3998	3.8799
C2	1.4299		2.4571	2.4571	3.7296	3.7296	4.2283	1.2219	2.2837	2.6695	2.6695	4.5986	4.5986	5.3098
C3	1.4036	2.4571		2.4247	1.3917	2.7913	2.4172	3.5711	4.5841	1.0816	3.4017	2.1440	3.8729	3.3965
C4	1.4036	2.4571	2.4247		2.7913	1.3917	2.4172	3.5711	4.5841	3.4017	1.0816	3.8729	2.1440	3.3965
C5	2.4213	3.7296	1.3917	2.7913		2.4144	1.3952	4.9017	5.9366	2.1544	3.8729	1.0816	3.3954	2.1516
C6	2.4213	3.7296	2.7913	1.3917	2.4144		1.3952	4.9017	5.9366	3.8729	2.1544	3.3954	1.0816	2.1516
C7	2.7984	4.2283	2.4172	2.4172	1.3952	1.3952		5.4501	6.5120	3.4008	3.4008	2.1512	2.1512	1.0816
C8	2.6518	1.2219	3.5711	3.5711	4.9017	4.9017	5.4501		1.0619	3.5359	3.5359	5.7079	5.7079	6.5317
H9	3.7137	2.2837	4.5841	4.5841	5.9366	5.9366	6.5120	1.0619		4.4272	4.4272	6.7038	6.7038	7.5936
H10	2.1508	2.6695	1.0816	3.4017	2.1544	3.8729	3.4008	3.5359	4.4272		4.2899	2.4784	4.9545	4.2946
H11	2.1508	2.6695	3.4017	1.0816	3.8729	2.1544	3.4008	3.5359	4.4272	4.2899		4.9545	2.4784	4.2946
H12	3.3998	4.5986	2.1440	3.8729	1.0816	3.3954	2.1512	5.7079	6.7038	2.4784	4.9545		4.2903	2.4789
H13	3.3998	4.5986	3.8729	2.1440	3.3954	1.0816	2.1512	5.7079	6.7038	4.9545	2.4784	4.2903		2.4789
H14	3.8799	5.3098	3.3965	3.3965	2.1516	2.1516	1.0816	6.5317	7.5936	4.2946	4.2946	2.4789	2.4789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.044
C1	C3	H10	119.307	C1	C4	C6	120.044
C1	C4	H11	119.307	C2	C1	C3	120.257
C2	C1	C4	120.257	C2	C8	H9	180.000
C3	C1	C4	119.487	C3	C5	C7	120.299
C3	C5	H12	119.657	C4	C6	C7	120.299
C4	C6	H13	119.657	C5	C3	H10	120.649
C5	C7	C6	119.827	C5	C7	H14	120.087
C6	C4	H11	120.649	C6	C7	H14	120.087
C7	C5	H12	120.043	C7	C6	H13	120.043

All results from a given calculation for C₆H₅CCH (phenylacetylene)

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

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)