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	hartrees
Energy at 0K	-194.689233
Energy at 298.15K	-194.696360
HF Energy	-193.945332
Nuclear repulsion energy	153.503417

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3526	3319	46.93
2	A'	3187	3001	35.41
3	A'	3115	2933	29.93
4	A'	3101	2919	35.15
5	A'	3098	2916	4.67
6	A'	2228	2098	0.49
7	A'	1566	1475	2.85
8	A'	1551	1460	0.38
9	A'	1537	1447	1.01
10	A'	1472	1386	0.65
11	A'	1442	1358	1.49
12	A'	1344	1266	9.13
13	A'	1149	1082	0.95
14	A'	1090	1026	0.10
15	A'	989	932	2.07
16	A'	903	850	2.46
17	A'	588	553	47.31
18	A'	489	461	0.45
19	A'	344	324	0.27
20	A'	153	144	0.11
21	A"	3183	2996	64.97
22	A"	3159	2974	7.58
23	A"	3136	2952	4.02
24	A"	1557	1466	5.15
25	A"	1364	1284	0.00
26	A"	1302	1226	0.12
27	A"	1159	1091	0.00
28	A"	899	846	0.62
29	A"	758	713	0.74
30	A"	575	541	47.46
31	A"	321	302	1.03
32	A"	246	231	0.01
33	A"	100	94	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	2.653	0.216	0.000
C2	1.455	0.415	0.000
C3	0.000	0.638	0.000
C4	-0.803	-0.671	0.000
C5	-2.310	-0.420	0.000
H6	3.702	0.044	0.000
H7	-0.271	1.234	0.876
H8	-0.271	1.234	-0.876
H9	-0.521	-1.259	0.876
H10	-0.521	-1.259	-0.876
H11	-2.864	-1.359	0.000
H12	-2.612	0.148	0.883
H13	-2.612	0.148	-0.883

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2141	2.6862	3.5682	5.0035	1.0634	3.2178	3.2178	3.6084	3.6084	5.7372	5.3385	5.3385
C2	1.2141		1.4722	2.5058	3.8565	2.2775	2.1022	2.1022	2.7343	2.7343	4.6691	4.1701	4.1701
C3	2.6862	1.4722		1.5355	2.5405	3.7497	1.0938	1.0938	2.1537	2.1537	3.4912	2.7999	2.7999
C4	3.5682	2.5058	1.5355		1.5276	4.5620	2.1627	2.1627	1.0924	1.0924	2.1725	2.1726	2.1726
C5	5.0035	3.8565	2.5405	1.5276		6.0302	2.7670	2.7670	2.1615	2.1615	1.0905	1.0919	1.0919
H6	1.0634	2.2775	3.7497	4.5620	6.0302		4.2394	4.2394	4.5062	4.5062	6.7145	6.3763	6.3763
H7	3.2178	2.1022	1.0938	2.1627	2.7670	4.2394		1.7525	2.5054	3.0574	3.7696	2.5798	3.1223
H8	3.2178	2.1022	1.0938	2.1627	2.7670	4.2394	1.7525		3.0574	2.5054	3.7696	3.1223	2.5798
H9	3.6084	2.7343	2.1537	1.0924	2.1615	4.5062	2.5054	3.0574		1.7521	2.5030	2.5201	3.0730
H10	3.6084	2.7343	2.1537	1.0924	2.1615	4.5062	3.0574	2.5054	1.7521		2.5030	3.0730	2.5201
H11	5.7372	4.6691	3.4912	2.1725	1.0905	6.7145	3.7696	3.7696	2.5030	2.5030		1.7646	1.7646
H12	5.3385	4.1701	2.7999	2.1726	1.0919	6.3763	2.5798	3.1223	2.5201	3.0730	1.7646		1.7650
H13	5.3385	4.1701	2.7999	2.1726	1.0919	6.3763	3.1223	2.5798	3.0730	2.5201	1.7646	1.7650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.301	C2	C1	H6	179.890
C2	C3	C4	112.826	C2	C3	H7	109.132
C2	C3	H8	109.132	C3	C4	C5	112.075
C3	C4	H9	108.915	C3	C4	H10	108.915
C4	C3	H7	109.536	C4	C3	H8	109.536
C4	C5	H11	111.058	C4	C5	H12	110.983
C4	C5	H13	110.983	C5	C4	H9	110.071
C5	C4	H10	110.071	H7	C3	H8	106.479
H9	C4	H10	106.634	H11	C5	H12	107.911
H11	C5	H13	107.911	H12	C5	H13	107.852

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

using model chemistry: QCISD/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 C5H8 (1-pentyne)

using model chemistry: QCISD/6-31G**

States and conformations

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