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	hartrees
Energy at 0K	-194.283635
Energy at 298.15K	-194.290937
HF Energy	-193.859096
Nuclear repulsion energy	152.739519

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3544	3323	46.52
2	A'	3173	2975	41.07
3	A'	3107	2914	23.84
4	A'	3094	2902	43.32
5	A'	3085	2893	8.98
6	A'	2271	2130	0.73
7	A'	1603	1503	6.59
8	A'	1590	1491	1.55
9	A'	1580	1482	1.00
10	A'	1514	1420	3.85
11	A'	1467	1376	1.33
12	A'	1396	1309	2.78
13	A'	1174	1101	2.94
14	A'	1096	1028	0.01
15	A'	996	934	3.73
16	A'	911	854	3.95
17	A'	681	639	62.78
18	A'	506	475	4.33
19	A'	352	330	0.81
20	A'	155	146	0.39
21	A"	3170	2972	76.64
22	A"	3143	2948	5.10
23	A"	3115	2921	6.24
24	A"	1593	1494	7.66
25	A"	1390	1304	0.01
26	A"	1337	1254	0.06
27	A"	1197	1122	0.02
28	A"	936	878	0.76
29	A"	783	734	1.36
30	A"	673	631	66.33
31	A"	333	312	4.09
32	A"	238	223	0.02
33	A"	99	93	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	2.662	0.243	0.000
C2	1.464	0.432	0.000
C3	0.000	0.640	0.000
C4	-0.802	-0.685	0.000
C5	-2.322	-0.440	0.000
H6	3.715	0.079	0.000
H7	-0.284	1.233	0.879
H8	-0.284	1.233	-0.879
H9	-0.517	-1.273	0.880
H10	-0.517	-1.273	-0.880
H11	-2.871	-1.387	0.000
H12	-2.628	0.127	0.886
H13	-2.628	0.127	-0.886

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2132	2.6919	3.5866	5.0311	1.0647	3.2305	3.2305	3.6304	3.6304	5.7685	5.3656	5.3656
C2	1.2132		1.4788	2.5264	3.8853	2.2779	2.1144	2.1144	2.7577	2.7577	4.7013	4.1982	4.1982
C3	2.6919	1.4788		1.5485	2.5609	3.7566	1.0978	1.0978	2.1681	2.1681	3.5144	2.8206	2.8206
C4	3.5866	2.5264	1.5485		1.5395	4.5809	2.1722	2.1722	1.0960	1.0960	2.1849	2.1862	2.1862
C5	5.0311	3.8853	2.5609	1.5395		6.0590	2.7793	2.7793	2.1741	2.1741	1.0945	1.0959	1.0959
H6	1.0647	2.2779	3.7566	4.5809	6.0590		4.2536	4.2536	4.5286	4.5286	6.7470	6.4045	6.4045
H7	3.2305	2.1144	1.0978	2.1722	2.7793	4.2536		1.7583	2.5168	3.0704	3.7853	2.5917	3.1359
H8	3.2305	2.1144	1.0978	2.1722	2.7793	4.2536	1.7583		3.0704	2.5168	3.7853	3.1359	2.5917
H9	3.6304	2.7577	2.1681	1.0960	2.1741	4.5286	2.5168	3.0704		1.7590	2.5158	2.5336	3.0882
H10	3.6304	2.7577	2.1681	1.0960	2.1741	4.5286	3.0704	2.5168	1.7590		2.5158	3.0882	2.5336
H11	5.7685	4.7013	3.5144	2.1849	1.0945	6.7470	3.7853	3.7853	2.5158	2.5158		1.7711	1.7711
H12	5.3656	4.1982	2.8206	2.1862	1.0959	6.4045	2.5917	3.1359	2.5336	3.0882	1.7711		1.7726
H13	5.3656	4.1982	2.8206	2.1862	1.0959	6.4045	3.1359	2.5917	3.0882	2.5336	1.7711	1.7726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.110	C2	C1	H6	179.845
C2	C3	C4	113.113	C2	C3	H7	109.403
C2	C3	H8	109.403	C3	C4	C5	112.052
C3	C4	H9	108.932	C3	C4	H10	108.932
C4	C3	H7	109.145	C4	C3	H8	109.145
C4	C5	H11	110.964	C4	C5	H12	110.978
C4	C5	H13	110.978	C5	C4	H9	110.018
C5	C4	H10	110.018	H7	C3	H8	106.411
H9	C4	H10	106.735	H11	C5	H12	107.919
H11	C5	H13	107.919	H12	C5	H13	107.946

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

using model chemistry: CISD/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: CISD/6-31G

States and conformations

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