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	hartrees
Energy at 0K	-307.010699
Energy at 298.15K
HF Energy	-306.266460
Nuclear repulsion energy	295.212164

Atom	y (Å)	z (Å)
C1	0.000	0.595
C2	0.000	2.050
C3	1.224	-0.122
C4	-1.224	-0.122
C5	1.221	-1.530
C6	-1.221	-1.530
C7	0.000	-2.239
C8	0.000	3.276
H9	0.000	4.349
H10	2.170	0.428
H11	-2.170	0.428
H12	2.170	-2.074
H13	-2.170	-2.074
H14	0.000	-3.332

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4545	1.4185	1.4185	2.4512	2.4512	2.8340	2.6809	3.7537	2.1762	2.1762	3.4397	3.4397	3.9274
C2	1.4545		2.4926	2.4926	3.7824	3.7824	4.2885	1.2264	2.2992	2.7086	2.7086	4.6596	4.6596	5.3819
C3	1.4185	2.4926		2.4481	1.4086	2.8217	2.4455	3.6115	4.6351	1.0940	3.4381	2.1692	3.9152	3.4360
C4	1.4185	2.4926	2.4481		2.8217	1.4086	2.4455	3.6115	4.6351	3.4381	1.0940	3.9152	2.1692	3.4360
C5	2.4512	3.7824	1.4086	2.8217		2.4418	1.4116	4.9590	6.0046	2.1764	3.9157	1.0934	3.4338	2.1766
C6	2.4512	3.7824	2.8217	1.4086	2.4418		1.4116	4.9590	6.0046	3.9157	2.1764	3.4338	1.0934	2.1766
C7	2.8340	4.2885	2.4455	2.4455	1.4116	1.4116		5.5149	6.5877	3.4383	3.4383	2.1759	2.1759	1.0934
C8	2.6809	1.2264	3.6115	3.6115	4.9590	4.9590	5.5149		1.0728	3.5801	3.5801	5.7732	5.7732	6.6083
H9	3.7537	2.2992	4.6351	4.6351	6.0046	6.0046	6.5877	1.0728		4.4809	4.4809	6.7794	6.7794	7.6811
H10	2.1762	2.7086	1.0940	3.4381	2.1764	3.9157	3.4383	3.5801	4.4809		4.3395	2.5024	5.0092	4.3417
H11	2.1762	2.7086	3.4381	1.0940	3.9157	2.1764	3.4383	3.5801	4.4809	4.3395		5.0092	2.5024	4.3417
H12	3.4397	4.6596	2.1692	3.9152	1.0934	3.4338	2.1759	5.7732	6.7794	2.5024	5.0092		4.3392	2.5081
H13	3.4397	4.6596	3.9152	2.1692	3.4338	1.0934	2.1759	5.7732	6.7794	5.0092	2.5024	4.3392		2.5081
H14	3.9274	5.3819	3.4360	3.4360	2.1766	2.1766	1.0934	6.6083	7.6811	4.3417	4.3417	2.5081	2.5081

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.226
C1	C3	H10	119.463	C1	C4	C6	120.226
C1	C4	H11	119.463	C2	C1	C3	120.355
C2	C1	C4	120.355	C2	C8	H9	180.000
C3	C1	C4	119.291	C3	C5	C7	120.256
C3	C5	H12	119.688	C4	C6	C7	120.256
C4	C6	H13	119.688	C5	C3	H10	120.311
C5	C7	C6	119.744	C5	C7	H14	120.128
C6	C4	H11	120.311	C6	C7	H14	120.128
C7	C5	H12	120.056	C7	C6	H13	120.056

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)