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	hartrees
Energy at 0K	-194.759172
Energy at 298.15K	-194.766304
HF Energy	-193.999158
Nuclear repulsion energy	153.976943

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3513	3330	52.92
2	A'	3149	2985	35.43
3	A'	3087	2927	31.72
4	A'	3074	2914	15.01
5	A'	3066	2906	20.83
6	A'	2239	2123	2.39
7	A'	1537	1457	5.66
8	A'	1522	1442	0.48
9	A'	1512	1434	1.43
10	A'	1453	1377	1.29
11	A'	1434	1359	1.29
12	A'	1335	1266	6.37
13	A'	1142	1083	0.78
14	A'	1080	1023	0.23
15	A'	981	930	1.72
16	A'	898	851	2.69
17	A'	635	602	48.64
18	A'	498	472	3.91
19	A'	338	321	1.30
20	A'	145	138	0.41
21	A"	3148	2984	67.18
22	A"	3126	2963	0.59
23	A"	3108	2946	2.27
24	A"	1527	1447	6.31
25	A"	1348	1278	0.05
26	A"	1286	1219	0.04
27	A"	1147	1087	0.16
28	A"	895	849	0.90
29	A"	759	719	0.07
30	A"	624	591	51.47
31	A"	300	284	3.87
32	A"	233	221	0.14
33	A"	93	88	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	2.632	0.193	0.000
C2	1.451	0.430	0.000
C3	0.000	0.647	0.000
C4	-0.793	-0.666	0.000
C5	-2.300	-0.423	0.000
H6	3.677	0.009	0.000
H7	-0.273	1.239	0.878
H8	-0.273	1.239	-0.878
H9	-0.507	-1.250	0.877
H10	-0.507	-1.250	-0.877
H11	-2.849	-1.366	0.000
H12	-2.604	0.143	0.884
H13	-2.604	0.143	-0.884

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2041	2.6704	3.5306	4.9697	1.0621	3.2092	3.2092	3.5640	3.5640	5.6982	5.3096	5.3096
C2	1.2041		1.4670	2.4971	3.8465	2.2661	2.0967	2.0967	2.7249	2.7249	4.6600	4.1597	4.1597
C3	2.6704	1.4670		1.5336	2.5365	3.7325	1.0937	1.0937	2.1508	2.1508	3.4885	2.7955	2.7955
C4	3.5306	2.4971	1.5336		1.5263	4.5211	2.1609	2.1609	1.0925	1.0925	2.1722	2.1712	2.1712
C5	4.9697	3.8465	2.5365	1.5263		5.9929	2.7645	2.7645	2.1609	2.1609	1.0912	1.0927	1.0927
H6	1.0621	2.2661	3.7325	4.5211	5.9929		4.2295	4.2295	4.4567	4.4567	6.6699	6.3445	6.3445
H7	3.2092	2.0967	1.0937	2.1609	2.7645	4.2295		1.7567	2.5000	3.0550	3.7676	2.5758	3.1210
H8	3.2092	2.0967	1.0937	2.1609	2.7645	4.2295	1.7567		3.0550	2.5000	3.7676	3.1210	2.5758
H9	3.5640	2.7249	2.1508	1.0925	2.1609	4.4567	2.5000	3.0550		1.7549	2.5041	2.5176	3.0726
H10	3.5640	2.7249	2.1508	1.0925	2.1609	4.4567	3.0550	2.5000	1.7549		2.5041	3.0726	2.5176
H11	5.6982	4.6600	3.4885	2.1722	1.0912	6.6699	3.7676	3.7676	2.5041	2.5041		1.7658	1.7658
H12	5.3096	4.1597	2.7955	2.1712	1.0927	6.3445	2.5758	3.1210	2.5176	3.0726	1.7658		1.7679
H13	5.3096	4.1597	2.7955	2.1712	1.0927	6.3445	3.1210	2.5758	3.0726	2.5176	1.7658	1.7679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.173	C2	C1	H6	178.676
C2	C3	C4	112.629	C2	C3	H7	109.063
C2	C3	H8	109.063	C3	C4	C5	111.985
C3	C4	H9	108.809	C3	C4	H10	108.809
C4	C3	H7	109.530	C4	C3	H8	109.530
C4	C5	H11	111.077	C4	C5	H12	110.911
C4	C5	H13	110.911	C5	C4	H9	110.108
C5	C4	H10	110.108	H7	C3	H8	106.858
H9	C4	H10	106.873	H11	C5	H12	107.909
H11	C5	H13	107.909	H12	C5	H13	107.987

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

using model chemistry: CCD/TZVP

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/TZVP

States and conformations

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