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	hartrees
Energy at 0K	-307.455385
Energy at 298.15K
HF Energy	-306.387721
Nuclear repulsion energy	298.736610

Atom	y (Å)	z (Å)
C1	0.000	0.586
C2	0.000	2.028
C3	1.213	-0.120
C4	-1.213	-0.120
C5	1.209	-1.513
C6	-1.209	-1.513
C7	0.000	-2.213
C8	0.000	3.238
H9	0.000	4.300
H10	2.145	0.427
H11	-2.145	0.427
H12	2.146	-2.051
H13	-2.146	-2.051
H14	0.000	-3.294

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4420	1.4034	1.4034	2.4226	2.4226	2.7991	2.6519	3.7138	2.1510	2.1510	3.4003	3.4003	3.8800
C2	1.4420		2.4666	2.4666	3.7420	3.7420	4.2411	1.2100	2.2718	2.6769	2.6769	4.6095	4.6095	5.3219
C3	1.4034	2.4666		2.4258	1.3937	2.7940	2.4193	3.5701	4.5830	1.0805	3.4022	2.1453	3.8747	3.3980
C4	1.4034	2.4666	2.4258		2.7940	1.3937	2.4193	3.5701	4.5830	3.4022	1.0805	3.8747	2.1453	3.3980
C5	2.4226	3.7420	1.3937	2.7940		2.4174	1.3965	4.9028	5.9376	2.1542	3.8745	1.0808	3.3975	2.1520
C6	2.4226	3.7420	2.7940	1.3937	2.4174		1.3965	4.9028	5.9376	3.8745	2.1542	3.3975	1.0808	2.1520
C7	2.7991	4.2411	2.4193	2.4193	1.3965	1.3965		5.4510	6.5129	3.4014	3.4014	2.1520	2.1520	1.0809
C8	2.6519	1.2100	3.5701	3.5701	4.9028	4.9028	5.4510		1.0618	3.5363	3.5363	5.7082	5.7082	6.5319
H9	3.7138	2.2718	4.5830	4.5830	5.9376	5.9376	6.5129	1.0618		4.4276	4.4276	6.7041	6.7041	7.5937
H10	2.1510	2.6769	1.0805	3.4022	2.1542	3.8745	3.4014	3.5363	4.4276		4.2902	2.4781	4.9552	4.2946
H11	2.1510	2.6769	3.4022	1.0805	3.8745	2.1542	3.4014	3.5363	4.4276	4.2902		4.9552	2.4781	4.2946
H12	3.4003	4.6095	2.1453	3.8747	1.0808	3.3975	2.1520	5.7082	6.7041	2.4781	4.9552		4.2919	2.4796
H13	3.4003	4.6095	3.8747	2.1453	3.3975	1.0808	2.1520	5.7082	6.7041	4.9552	2.4781	4.2919		2.4796
H14	3.8800	5.3219	3.3980	3.3980	2.1520	2.1520	1.0809	6.5319	7.5937	4.2946	4.2946	2.4796	2.4796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.023
C1	C3	H10	119.426	C1	C4	C6	120.023
C1	C4	H11	119.426	C2	C1	C3	120.198
C2	C1	C4	120.198	C2	C8	H9	180.000
C3	C1	C4	119.605	C3	C5	C7	120.237
C3	C5	H12	119.686	C4	C6	C7	120.237
C4	C6	H13	119.686	C5	C3	H10	120.551
C5	C7	C6	119.875	C5	C7	H14	120.063
C6	C4	H11	120.551	C6	C7	H14	120.063
C7	C5	H12	120.077	C7	C6	H13	120.077

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: MP3/6-31+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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All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: MP3/6-31+G**

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)