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	hartrees
Energy at 0K	-194.645036
Energy at 298.15K	-194.652008
HF Energy	-193.968339
Nuclear repulsion energy	153.609932

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3490	3317	52.03
2	A	3166	3009	28.41
3	A	3165	3008	53.38
4	A	3143	2986	2.46
5	A	3117	2962	3.47
6	A	3094	2940	27.41
7	A	3074	2921	30.92
8	A	3073	2920	3.79
9	A	2137	2031	0.88
10	A	1546	1469	10.11
11	A	1540	1463	10.58
12	A	1531	1455	1.19
13	A	1518	1442	1.52
14	A	1448	1376	5.30
15	A	1409	1339	1.40
16	A	1355	1287	0.00
17	A	1319	1253	2.81
18	A	1287	1223	0.07
19	A	1140	1084	0.01
20	A	1135	1079	2.77
21	A	1085	1031	0.17
22	A	985	936	2.22
23	A	897	852	4.21
24	A	887	843	1.19
25	A	747	710	1.55
26	A	562	534	51.27
27	A	545	518	53.94
28	A	469	446	1.28
29	A	334	318	0.16
30	A	284	270	0.69
31	A	240	228	0.13
32	A	139	132	0.16
33	A	97	92	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	2.637	0.173	0.000
C2	1.446	0.435	0.000
C3	0.000	0.652	0.000
C4	-0.794	-0.661	0.000
C5	-2.299	-0.415	0.000
H6	3.680	-0.042	0.000
H7	-0.277	1.246	0.877
H8	-0.277	1.246	-0.877
H9	-0.504	-1.248	0.876
H10	-0.504	-1.248	-0.876
H11	-2.852	-1.357	0.000
H12	-2.604	0.152	0.886
H13	-2.604	0.152	-0.886

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2192	2.6801	3.5308	4.9713	1.0646	3.2263	3.2263	3.5570	3.5570	5.6987	5.3153	5.3153
C2	1.2192		1.4625	2.4941	3.8410	2.2838	2.0964	2.0964	2.7209	2.7209	4.6573	4.1557	4.1557
C3	2.6801	1.4625		1.5344	2.5347	3.7445	1.0948	1.0948	2.1516	2.1516	3.4888	2.7956	2.7956
C4	3.5308	2.4941	1.5344		1.5257	4.5161	2.1618	2.1618	1.0935	1.0935	2.1729	2.1731	2.1731
C5	4.9713	3.8410	2.5347	1.5257		5.9906	2.7601	2.7601	2.1645	2.1645	1.0927	1.0948	1.0948
H6	1.0646	2.2838	3.7445	4.5161	5.9906		4.2520	4.2520	4.4411	4.4411	6.6630	6.3486	6.3486
H7	3.2263	2.0964	1.0948	2.1618	2.7601	4.2520		1.7543	2.5035	3.0565	3.7655	2.5716	3.1180
H8	3.2263	2.0964	1.0948	2.1618	2.7601	4.2520	1.7543		3.0565	2.5035	3.7655	3.1180	2.5716
H9	3.5570	2.7209	2.1516	1.0935	2.1645	4.4411	2.5035	3.0565		1.7529	2.5089	2.5233	3.0779
H10	3.5570	2.7209	2.1516	1.0935	2.1645	4.4411	3.0565	2.5035	1.7529		2.5089	3.0779	2.5233
H11	5.6987	4.6573	3.4888	2.1729	1.0927	6.6630	3.7655	3.7655	2.5089	2.5089		1.7674	1.7674
H12	5.3153	4.1557	2.7956	2.1731	1.0948	6.3486	2.5716	3.1180	2.5233	3.0779	1.7674		1.7719
H13	5.3153	4.1557	2.7956	2.1731	1.0948	6.3486	3.1180	2.5716	3.0779	2.5233	1.7674	1.7719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	176.111	C2	C1	H6	179.264
C2	C3	C4	112.634	C2	C3	H7	109.281
C2	C3	H8	109.281	C3	C4	C5	111.854
C3	C4	H9	108.762	C3	C4	H10	108.762
C4	C3	H7	109.484	C4	C3	H8	109.484
C4	C5	H11	111.095	C4	C5	H12	110.983
C4	C5	H13	110.983	C5	C4	H9	110.374
C5	C4	H10	110.374	H7	C3	H8	106.488
H9	C4	H10	106.553	H11	C5	H12	107.795
H11	C5	H13	107.795	H12	C5	H13	108.047

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

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

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