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	hartrees
Energy at 0K	-194.876513
Energy at 298.15K	-194.869291
HF Energy	-193.931113
Nuclear repulsion energy	154.022357

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3651	3651	58.01
2	A'	3258	3258	53.07
3	A'	3205	3205	36.08
4	A'	3196	3196	20.19
5	A'	3183	3183	29.34
6	A'	2409	2409	1.43
7	A'	1644	1644	3.31
8	A'	1628	1628	0.28
9	A'	1617	1617	1.65
10	A'	1555	1555	0.56
11	A'	1526	1526	2.48
12	A'	1423	1423	9.89
13	A'	1205	1205	1.51
14	A'	1115	1115	0.17
15	A'	1018	1018	3.44
16	A'	941	941	2.61
17	A'	772	772	45.87
18	A'	550	550	8.09
19	A'	371	371	0.87
20	A'	175	175	0.27
21	A"	3261	3261	100.34
22	A"	3237	3237	0.00
23	A"	3223	3223	2.30
24	A"	1635	1635	5.76
25	A"	1441	1441	0.00
26	A"	1373	1373	0.07
27	A"	1228	1228	0.00
28	A"	944	944	0.54
29	A"	795	795	1.27
30	A"	763	763	48.06
31	A"	395	395	6.66
32	A"	258	258	0.03
33	A"	108	108	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	2.634	0.239	0.000
C2	1.458	0.427	0.000
C3	0.000	0.638	0.000
C4	-0.794	-0.678	0.000
C5	-2.305	-0.439	0.000
H6	3.682	0.082	0.000
H7	-0.269	1.231	0.873
H8	-0.269	1.231	-0.873
H9	-0.510	-1.264	0.872
H10	-0.510	-1.264	-0.872
H11	-2.849	-1.382	0.000
H12	-2.617	0.123	0.879
H13	-2.617	0.123	-0.879

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.1906	2.6642	3.5490	4.9856	1.0595	3.1896	3.1896	3.5927	3.5927	5.7173	5.3254	5.3254
C2	1.1906		1.4736	2.5088	3.8617	2.2501	2.0958	2.0958	2.7375	2.7375	4.6711	4.1801	4.1801
C3	2.6642	1.4736		1.5369	2.5443	3.7237	1.0889	1.0889	2.1534	2.1534	3.4919	2.8083	2.8083
C4	3.5490	2.5088	1.5369		1.5295	4.5404	2.1639	2.1639	1.0884	1.0884	2.1715	2.1762	2.1762
C5	4.9856	3.8617	2.5443	1.5295		6.0098	2.7746	2.7746	2.1589	2.1589	1.0880	1.0892	1.0892
H6	1.0595	2.2501	3.7237	4.5404	6.0098		4.2060	4.2060	4.4889	4.4889	6.6927	6.3601	6.3601
H7	3.1896	2.0958	1.0889	2.1639	2.7746	4.2060		1.7451	2.5066	3.0541	3.7742	2.5966	3.1324
H8	3.1896	2.0958	1.0889	2.1639	2.7746	4.2060	1.7451		3.0541	2.5066	3.7742	3.1324	2.5966
H9	3.5927	2.7375	2.1534	1.0884	2.1589	4.4889	2.5066	3.0541		1.7446	2.4983	2.5215	3.0703
H10	3.5927	2.7375	2.1534	1.0884	2.1589	4.4889	3.0541	2.5066	1.7446		2.4983	3.0703	2.5215
H11	5.7173	4.6711	3.4919	2.1715	1.0880	6.6927	3.7742	3.7742	2.4983	2.4983		1.7580	1.7580
H12	5.3254	4.1801	2.8083	2.1762	1.0892	6.3601	2.5966	3.1324	2.5215	3.0703	1.7580		1.7589
H13	5.3254	4.1801	2.8083	2.1762	1.0892	6.3601	3.1324	2.5966	3.0703	2.5215	1.7580	1.7589

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.190	C2	C1	H6	179.446
C2	C3	C4	112.874	C2	C3	H7	108.814
C2	C3	H8	108.814	C3	C4	C5	112.145
C3	C4	H9	109.024	C3	C4	H10	109.024
C4	C3	H7	109.814	C4	C3	H8	109.814
C4	C5	H11	110.991	C4	C5	H12	111.295
C4	C5	H13	111.295	C5	C4	H9	109.970
C5	C4	H10	109.970	H7	C3	H8	106.502
H9	C4	H10	106.542	H11	C5	H12	107.693
H11	C5	H13	107.693	H12	C5	H13	107.698

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

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

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