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	hartrees
Energy at 0K	-194.691431
Energy at 298.15K	-194.698568
HF Energy	-193.951301
Nuclear repulsion energy	153.542877

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3526	3323	51.16
2	A'	3190	3006	35.22
3	A'	3118	2938	31.10
4	A'	3104	2925	28.71
5	A'	3101	2922	12.48
6	A'	2236	2107	2.89
7	A'	1557	1467	5.23
8	A'	1543	1454	0.81
9	A'	1531	1443	1.27
10	A'	1469	1384	1.69
11	A'	1441	1358	1.34
12	A'	1343	1266	6.83
13	A'	1148	1082	0.93
14	A'	1092	1029	0.17
15	A'	990	933	2.08
16	A'	903	851	2.72
17	A'	609	574	62.12
18	A'	496	467	2.19
19	A'	345	325	1.11
20	A'	154	145	0.35
21	A"	3186	3002	63.94
22	A"	3164	2981	4.25
23	A"	3142	2961	2.24
24	A"	1547	1458	6.97
25	A"	1354	1276	0.02
26	A"	1293	1219	0.11
27	A"	1152	1086	0.11
28	A"	897	845	0.85
29	A"	758	714	0.28
30	A"	598	563	62.91
31	A"	310	292	3.62
32	A"	239	225	0.06
33	A"	96	90	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	2.652	0.216	0.000
C2	1.455	0.415	0.000
C3	0.000	0.637	0.000
C4	-0.803	-0.671	0.000
C5	-2.309	-0.419	0.000
H6	3.701	0.044	0.000
H7	-0.269	1.232	0.877
H8	-0.269	1.232	-0.877
H9	-0.522	-1.259	0.877
H10	-0.522	-1.259	-0.877
H11	-2.863	-1.358	0.000
H12	-2.611	0.148	0.883
H13	-2.611	0.148	-0.883

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2132	2.6848	3.5664	5.0014	1.0639	3.2143	3.2143	3.6073	3.6073	5.7351	5.3364	5.3364
C2	1.2132		1.4717	2.5056	3.8557	2.2770	2.0996	2.0996	2.7346	2.7346	4.6683	4.1691	4.1691
C3	2.6848	1.4717		1.5353	2.5395	3.7486	1.0935	1.0935	2.1532	2.1532	3.4902	2.7992	2.7992
C4	3.5664	2.5056	1.5353		1.5277	4.5606	2.1628	2.1628	1.0923	1.0923	2.1720	2.1728	2.1728
C5	5.0014	3.8557	2.5395	1.5277		6.0287	2.7674	2.7674	2.1612	2.1612	1.0905	1.0919	1.0919
H6	1.0639	2.2770	3.7486	4.5606	6.0287		4.2362	4.2362	4.5055	4.5055	6.7128	6.3746	6.3746
H7	3.2143	2.0996	1.0935	2.1628	2.7674	4.2362		1.7544	2.5037	3.0570	3.7696	2.5805	3.1237
H8	3.2143	2.0996	1.0935	2.1628	2.7674	4.2362	1.7544		3.0570	2.5037	3.7696	3.1237	2.5805
H9	3.6073	2.7346	2.1532	1.0923	2.1612	4.5055	2.5037	3.0570		1.7538	2.5025	2.5190	3.0728
H10	3.6073	2.7346	2.1532	1.0923	2.1612	4.5055	3.0570	2.5037	1.7538		2.5025	3.0728	2.5190
H11	5.7351	4.6683	3.4902	2.1720	1.0905	6.7128	3.7696	3.7696	2.5025	2.5025		1.7644	1.7644
H12	5.3364	4.1691	2.7992	2.1728	1.0919	6.3746	2.5805	3.1237	2.5190	3.0728	1.7644		1.7660
H13	5.3364	4.1691	2.7992	2.1728	1.0919	6.3746	3.1237	2.5805	3.0728	2.5190	1.7644	1.7660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.214	C2	C1	H6	179.843
C2	C3	C4	112.851	C2	C3	H7	108.983
C2	C3	H8	108.983	C3	C4	C5	112.012
C3	C4	H9	108.896	C3	C4	H10	108.896
C4	C3	H7	109.574	C4	C3	H8	109.574
C4	C5	H11	111.011	C4	C5	H12	110.985
C4	C5	H13	110.985	C5	C4	H9	110.045
C5	C4	H10	110.045	H7	C3	H8	106.684
H9	C4	H10	106.797	H11	C5	H12	107.893
H11	C5	H13	107.893	H12	C5	H13	107.934

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

using model chemistry: CCD/6-31+G**

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/6-31+G**

States and conformations

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