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	hartrees
Energy at 0K	-307.843923
Energy at 298.15K	-307.849015
HF Energy	-306.478179
Nuclear repulsion energy	300.349492

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3496	3319	79.89
2	A₁	3256	3091	5.91
3	A₁	3239	3075	5.94
4	A₁	3216	3054	0.35
5	A₁	2149	2040	0.35
6	A₁	1660	1576	3.85
7	A₁	1532	1454	15.38
8	A₁	1242	1180	1.22
9	A₁	1213	1152	0.04
10	A₁	1060	1006	4.32
11	A₁	1027	975	0.23
12	A₁	779	740	1.60
13	A₁	473	449	0.37
14	A₂	1004	953	0.00
15	A₂	884	839	0.00
16	A₂	416	395	0.00
17	B₁	1011	960	0.48
18	B₁	967	918	5.77
19	B₁	815	774	32.87
20	B₁	727	690	38.18
21	B₁	687	652	47.77
22	B₁	591	561	0.13
23	B₁	390	370	6.20
24	B₁	150	142	2.02
25	B₂	3247	3082	11.69
26	B₂	3227	3064	1.19
27	B₂	1629	1546	2.10
28	B₂	1494	1418	3.93
29	B₂	1458	1385	0.99
30	B₂	1343	1275	0.05
31	B₂	1200	1139	0.01
32	B₂	1109	1053	4.71
33	B₂	680	646	36.46
34	B₂	633	601	0.59
35	B₂	534	507	4.86
36	B₂	163	154	1.28

Atom	y (Å)	z (Å)
C1	0.000	0.585
C2	0.000	2.006
C3	1.204	-0.117
C4	-1.204	-0.117
C5	1.201	-1.502
C6	-1.201	-1.502
C7	0.000	-2.199
C8	0.000	3.218
H9	0.000	4.274
H10	2.132	0.428
H11	-2.132	0.428
H12	2.135	-2.037
H13	-2.135	-2.037
H14	0.000	-3.276

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4205	1.3937	1.3937	2.4086	2.4086	2.7843	2.6324	3.6891	2.1383	2.1383	3.3820	3.3820	3.8607
C2	1.4205		2.4404	2.4404	3.7081	3.7081	4.2048	1.2118	2.2686	2.6528	2.6528	4.5724	4.5724	5.2812
C3	1.3937	2.4404		2.4074	1.3853	2.7753	2.4048	3.5453	4.5535	1.0769	3.3804	2.1343	3.8518	3.3799
C4	1.3937	2.4404	2.4074		2.7753	1.3853	2.4048	3.5453	4.5535	3.3804	1.0769	3.8518	2.1343	3.3799
C5	2.4086	3.7081	1.3853	2.7753		2.4022	1.3885	4.8705	5.9004	2.1432	3.8521	1.0765	3.3790	2.1416
C6	2.4086	3.7081	2.7753	1.3853	2.4022		1.3885	4.8705	5.9004	3.8521	2.1432	3.3790	1.0765	2.1416
C7	2.7843	4.2048	2.4048	2.4048	1.3885	1.3885		5.4167	6.4735	3.3835	3.3835	2.1414	2.1414	1.0764
C8	2.6324	1.2118	3.5453	3.5453	4.8705	4.8705	5.4167		1.0568	3.5115	3.5115	5.6723	5.6723	6.4931
H9	3.6891	2.2686	4.5535	4.5535	5.9004	5.9004	6.4735	1.0568		4.3981	4.3981	6.6632	6.6632	7.5499
H10	2.1383	2.6528	1.0769	3.3804	2.1432	3.8521	3.3835	3.5115	4.3981		4.2650	2.4652	4.9286	4.2734
H11	2.1383	2.6528	3.3804	1.0769	3.8521	2.1432	3.3835	3.5115	4.3981	4.2650		4.9286	2.4652	4.2734
H12	3.3820	4.5724	2.1343	3.8518	1.0765	3.3790	2.1414	5.6723	6.6632	2.4652	4.9286		4.2706	2.4683
H13	3.3820	4.5724	3.8518	2.1343	3.3790	1.0765	2.1414	5.6723	6.6632	4.9286	2.4652	4.2706		2.4683
H14	3.8607	5.2812	3.3799	3.3799	2.1416	2.1416	1.0764	6.4931	7.5499	4.2734	4.2734	2.4683	2.4683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.158
C1	C3	H10	119.332	C1	C4	C6	120.158
C1	C4	H11	119.332	C2	C1	C3	120.265
C2	C1	C4	120.265	C2	C8	H9	180.000
C3	C1	C4	119.470	C3	C5	C7	120.219
C3	C5	H12	119.690	C4	C6	C7	120.219
C4	C6	H13	119.690	C5	C3	H10	120.510
C5	C7	C6	119.775	C5	C7	H14	120.112
C6	C4	H11	120.510	C6	C7	H14	120.112
C7	C5	H12	120.091	C7	C6	H13	120.091

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: MP2=FULL/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)