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	hartrees
Energy at 0K	-193.947108
Energy at 298.15K	-193.954753
HF Energy	-193.947108
Nuclear repulsion energy	154.274327

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3645	3290	62.19
2	A'	3251	2935	53.22
3	A'	3198	2887	39.73
4	A'	3190	2879	17.75
5	A'	3177	2868	28.94
6	A'	2410	2175	1.54
7	A'	1637	1477	3.24
8	A'	1621	1463	0.44
9	A'	1609	1452	1.57
10	A'	1553	1402	0.68
11	A'	1524	1376	2.31
12	A'	1424	1285	9.19
13	A'	1207	1089	1.53
14	A'	1115	1006	0.18
15	A'	1019	919	3.45
16	A'	943	851	2.40
17	A'	805	726	49.54
18	A'	553	500	9.55
19	A'	373	337	1.04
20	A'	177	160	0.32
21	A"	3254	2937	100.75
22	A"	3230	2916	0.00
23	A"	3217	2903	2.11
24	A"	1627	1468	5.70
25	A"	1438	1297	0.00
26	A"	1371	1237	0.07
27	A"	1227	1107	0.00
28	A"	946	854	0.38
29	A"	798	721	20.38
30	A"	795	717	33.27
31	A"	403	364	7.98
32	A"	257	232	0.02
33	A"	108	97	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	2.629	0.242	0.000
C2	1.456	0.426	0.000
C3	0.000	0.637	0.000
C4	-0.793	-0.677	0.000
C5	-2.301	-0.439	0.000
H6	3.673	0.081	0.000
H7	-0.267	1.228	0.871
H8	-0.267	1.228	-0.871
H9	-0.510	-1.261	0.871
H10	-0.510	-1.261	-0.871
H11	-2.842	-1.380	0.000
H12	-2.612	0.121	0.878
H13	-2.612	0.121	-0.878

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.1878	2.6588	3.5435	4.9773	1.0564	3.1814	3.1814	3.5877	3.5877	5.7069	5.3154	5.3154
C2	1.1878		1.4711	2.5046	3.8553	2.2442	2.0910	2.0910	2.7326	2.7326	4.6620	4.1723	4.1723
C3	2.6588	1.4711		1.5347	2.5404	3.7152	1.0867	1.0867	2.1494	2.1494	3.4851	2.8031	2.8031
C4	3.5435	2.5046	1.5347		1.5269	4.5302	2.1606	2.1606	1.0860	1.0860	2.1665	2.1715	2.1715
C5	4.9773	3.8553	2.5404	1.5269		5.9972	2.7712	2.7712	2.1547	2.1547	1.0852	1.0865	1.0865
H6	1.0564	2.2442	3.7152	4.5302	5.9972		4.1956	4.1956	4.4787	4.4787	6.6774	6.3462	6.3462
H7	3.1814	2.0910	1.0867	2.1606	2.7712	4.1956		1.7430	2.5014	3.0484	3.7678	2.5932	3.1280
H8	3.1814	2.0910	1.0867	2.1606	2.7712	4.1956	1.7430		3.0484	2.5014	3.7678	3.1280	2.5932
H9	3.5877	2.7326	2.1494	1.0860	2.1547	4.4787	2.5014	3.0484		1.7417	2.4926	2.5155	3.0635
H10	3.5877	2.7326	2.1494	1.0860	2.1547	4.4787	3.0484	2.5014	1.7417		2.4926	3.0635	2.5155
H11	5.7069	4.6620	3.4851	2.1665	1.0852	6.6774	3.7678	3.7678	2.4926	2.4926		1.7539	1.7539
H12	5.3154	4.1723	2.8031	2.1715	1.0865	6.3462	2.5932	3.1280	2.5155	3.0635	1.7539		1.7553
H13	5.3154	4.1723	2.8031	2.1715	1.0865	6.3462	3.1280	2.5932	3.0635	2.5155	1.7539	1.7553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.353	C2	C1	H6	179.864
C2	C3	C4	112.856	C2	C3	H7	108.739
C2	C3	H8	108.739	C3	C4	C5	112.145
C3	C4	H9	109.002	C3	C4	H10	109.002
C4	C3	H7	109.835	C4	C3	H8	109.835
C4	C5	H11	110.946	C4	C5	H12	111.263
C4	C5	H13	111.263	C5	C4	H9	109.953
C5	C4	H10	109.953	H7	C3	H8	106.635
H9	C4	H10	106.623	H11	C5	H12	107.724
H11	C5	H13	107.724	H12	C5	H13	107.753

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

using model chemistry: HF/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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Number	Element	Mulliken
1	C	-0.455
2	C	0.107
3	C	-0.233
4	C	-0.215
5	C	-0.341
6	H	0.244
7	H	0.147
8	H	0.147
9	H	0.126
10	H	0.126
11	H	0.120
12	H	0.113
13	H	0.113

	x	y	z	Total
	-0.713	-0.073	0.000	0.717
CHELPG
AIM
ESP

	x	y	z
x	10.040	-0.134	0.000
y	-0.134	5.603	0.000
z	0.000	0.000	5.350

<r²>	165.678
(<r²>)^1/2	12.872

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

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

States and conformations

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