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	hartrees
Energy at 0K	-308.203405
Energy at 298.15K	-308.208037
HF Energy	-308.203405
Nuclear repulsion energy	297.104867

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3436	3376	82.19
2	A₁	3160	3106	5.28
3	A₁	3148	3094	26.34
4	A₁	3128	3074	0.38
5	A₁	2151	2114	11.94
6	A₁	1608	1580	2.39
7	A₁	1490	1465	11.82
8	A₁	1203	1183	1.81
9	A₁	1180	1159	0.07
10	A₁	1029	1011	4.52
11	A₁	993	976	0.00
12	A₁	762	749	2.58
13	A₁	463	455	0.30
14	A₂	944	928	0.00
15	A₂	822	808	0.00
16	A₂	395	389	0.00
17	B₁	964	947	0.02
18	B₁	896	880	2.89
19	B₁	744	731	48.70
20	B₁	679	667	37.76
21	B₁	555	546	21.53
22	B₁	531	522	45.37
23	B₁	359	353	3.14
24	B₁	135	132	1.85
25	B₂	3157	3102	28.80
26	B₂	3137	3083	8.23
27	B₂	1577	1550	0.99
28	B₂	1444	1419	3.29
29	B₂	1345	1322	0.33
30	B₂	1305	1283	0.01
31	B₂	1165	1145	0.00
32	B₂	1081	1063	5.54
33	B₂	622	611	0.23
34	B₂	608	597	56.24
35	B₂	515	506	0.57
36	B₂	150	148	1.27

Atom	y (Å)	z (Å)
C1	0.000	0.598
C2	0.000	2.027
C3	1.220	-0.119
C4	-1.220	-0.119
C5	1.214	-1.518
C6	-1.214	-1.518
C7	0.000	-2.222
C8	0.000	3.248
H9	0.000	4.318
H10	2.159	0.432
H11	-2.159	0.432
H12	2.160	-2.061
H13	-2.160	-2.061
H14	0.000	-3.312

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4293	1.4150	1.4150	2.4397	2.4397	2.8198	2.6504	3.7199	2.1654	2.1654	3.4251	3.4251	3.9097
C2	1.4293		2.4687	2.4687	3.7474	3.7474	4.2491	1.2211	2.2906	2.6844	2.6844	4.6231	4.6231	5.3389
C3	1.4150	2.4687		2.4398	1.3989	2.8077	2.4310	3.5815	4.6015	1.0889	3.4236	2.1568	3.8976	3.4178
C4	1.4150	2.4687	2.4398		2.8077	1.3989	2.4310	3.5815	4.6015	3.4236	1.0889	3.8976	2.1568	3.4178
C5	2.4397	3.7474	1.3989	2.8077		2.4289	1.4037	4.9186	5.9608	2.1667	3.8965	1.0899	3.4177	2.1662
C6	2.4397	3.7474	2.8077	1.3989	2.4289		1.4037	4.9186	5.9608	3.8965	2.1667	3.4177	1.0899	2.1662
C7	2.8198	4.2491	2.4310	2.4310	1.4037	1.4037		5.4702	6.5397	3.4212	3.4212	2.1660	2.1660	1.0898
C8	2.6504	1.2211	3.5815	3.5815	4.9186	4.9186	5.4702		1.0695	3.5486	3.5486	5.7312	5.7312	6.5600
H9	3.7199	2.2906	4.6015	4.6015	5.9608	5.9608	6.5397	1.0695		4.4453	4.4453	6.7339	6.7339	7.6295
H10	2.1654	2.6844	1.0889	3.4236	2.1667	3.8965	3.4212	3.5486	4.4453		4.3180	2.4923	4.9864	4.3217
H11	2.1654	2.6844	3.4236	1.0889	3.8965	2.1667	3.4212	3.5486	4.4453	4.3180		4.9864	2.4923	4.3217
H12	3.4251	4.6231	2.1568	3.8976	1.0899	3.4177	2.1660	5.7312	6.7339	2.4923	4.9864		4.3198	2.4963
H13	3.4251	4.6231	3.8976	2.1568	3.4177	1.0899	2.1660	5.7312	6.7339	4.9864	2.4923	4.3198		2.4963
H14	3.9097	5.3389	3.4178	3.4178	2.1662	2.1662	1.0898	6.5600	7.6295	4.3217	4.3217	2.4963	2.4963

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.190
C1	C3	H10	119.203	C1	C4	C6	120.190
C1	C4	H11	119.203	C2	C1	C3	120.413
C2	C1	C4	120.413	C2	C8	H9	180.000
C3	C1	C4	119.175	C3	C5	C7	120.308
C3	C5	H12	119.621	C4	C6	C7	120.308
C4	C6	H13	119.621	C5	C3	H10	120.607
C5	C7	C6	119.830	C5	C7	H14	120.085
C6	C4	H11	120.607	C6	C7	H14	120.085
C7	C5	H12	120.071	C7	C6	H13	120.071

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: B97D3/6-31+G**

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	-0.252
2	C	0.061
3	C	-0.091
4	C	-0.091
5	C	-0.070
6	C	-0.070
7	C	-0.150
8	C	-0.259
9	H	0.214
10	H	0.146
11	H	0.146
12	H	0.139
13	H	0.139
14	H	0.137

<r²>	267.881
(<r²>)^1/2	16.367

All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: B97D3/6-31+G**

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)