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	hartrees
Energy at 0K	-194.683175
Energy at 298.15K	-194.690413
HF Energy	-193.946905
Nuclear repulsion energy	152.547861

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3486	3335	54.87
2	A'	3154	3018	29.96
3	A'	3079	2946	26.12
4	A'	3067	2934	23.18
5	A'	3062	2929	18.09
6	A'	2221	2124	0.96
7	A'	1509	1444	4.09
8	A'	1494	1430	0.34
9	A'	1481	1417	1.47
10	A'	1429	1367	0.45
11	A'	1406	1345	1.70
12	A'	1309	1253	10.27
13	A'	1130	1081	0.50
14	A'	1085	1038	0.18
15	A'	986	943	1.67
16	A'	892	853	2.31
17	A'	647	619	37.07
18	A'	502	480	4.52
19	A'	343	328	0.94
20	A'	157	150	0.33
21	A"	3149	3013	56.67
22	A"	3127	2991	6.29
23	A"	3107	2973	1.70
24	A"	1499	1434	6.00
25	A"	1330	1272	0.00
26	A"	1267	1212	0.02
27	A"	1132	1083	0.01
28	A"	877	839	0.75
29	A"	748	716	1.02
30	A"	643	615	37.08
31	A"	344	329	5.21
32	A"	247	237	0.06
33	A"	101	96	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	2.666	0.210	0.000
C2	1.462	0.413	0.000
C3	0.000	0.640	0.000
C4	-0.809	-0.672	0.000
C5	-2.320	-0.415	0.000
H6	3.728	0.032	0.000
H7	-0.270	1.244	0.887
H8	-0.270	1.244	-0.887
H9	-0.524	-1.268	0.887
H10	-0.524	-1.268	-0.887
H11	-2.885	-1.363	0.000
H12	-2.625	0.162	0.893
H13	-2.625	0.162	-0.893

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2217	2.7008	3.5849	5.0255	1.0769	3.2367	3.2367	3.6261	3.6261	5.7698	5.3659	5.3659
C2	1.2217		1.4791	2.5162	3.8714	2.2986	2.1153	2.1153	2.7489	2.7489	4.6956	4.1902	4.1902
C3	2.7008	1.4791		1.5410	2.5487	3.7777	1.1064	1.1064	2.1685	2.1685	3.5123	2.8134	2.8134
C4	3.5849	2.5162	1.5410		1.5334	4.5913	2.1789	2.1789	1.1059	1.1059	2.1885	2.1887	2.1887
C5	5.0255	3.8714	2.5487	1.5334		6.0652	2.7825	2.7825	2.1775	2.1775	1.1039	1.1056	1.1056
H6	1.0769	2.2986	3.7777	4.5913	6.0652		4.2709	4.2709	4.5344	4.5344	6.7590	6.4168	6.4168
H7	3.2367	2.1153	1.1064	2.1789	2.7825	4.2709		1.7737	2.5251	3.0857	3.7978	2.5917	3.1441
H8	3.2367	2.1153	1.1064	2.1789	2.7825	4.2709	1.7737		3.0857	2.5251	3.7978	3.1441	2.5917
H9	3.6261	2.7489	2.1685	1.1059	2.1775	4.5344	2.5251	3.0857		1.7734	2.5238	2.5411	3.1024
H10	3.6261	2.7489	2.1685	1.1059	2.1775	4.5344	3.0857	2.5251	1.7734		2.5238	3.1024	2.5411
H11	5.7698	4.6956	3.5123	2.1885	1.1039	6.7590	3.7978	3.7978	2.5238	2.5238		1.7862	1.7862
H12	5.3659	4.1902	2.8134	2.1887	1.1056	6.4168	2.5917	3.1441	2.5411	3.1024	1.7862		1.7861
H13	5.3659	4.1902	2.8134	2.1887	1.1056	6.4168	3.1441	2.5917	3.1024	2.5411	1.7862	1.7861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.232	C2	C1	H6	179.900
C2	C3	C4	112.828	C2	C3	H7	108.944
C2	C3	H8	108.944	C3	C4	C5	111.993
C3	C4	H9	108.910	C3	C4	H10	108.910
C4	C3	H7	109.684	C4	C3	H8	109.684
C4	C5	H11	111.112	C4	C5	H12	111.028
C4	C5	H13	111.028	C5	C4	H9	110.131
C5	C4	H10	110.131	H7	C3	H8	106.559
H9	C4	H10	106.607	H11	C5	H12	107.882
H11	C5	H13	107.882	H12	C5	H13	107.760

All results from a given calculation for C₅H₈ (1-pentyne)

using model chemistry: CCD/cc-pVDZ

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 C5H8 (1-pentyne)

using model chemistry: CCD/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈ (1-pentyne)