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	hartrees
Energy at 0K	-193.286570
Energy at 298.15K	-193.294007
HF Energy	-192.863219
Nuclear repulsion energy	153.068117

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3546	3303	48.27
2	A'	3186	2968	30.29
3	A'	3140	2925	17.28
4	A'	3120	2906	23.48
5	A'	3115	2902	6.87
6	A'	2296	2139	0.34
7	A'	1622	1511	6.34
8	A'	1609	1499	1.99
9	A'	1593	1484	1.78
10	A'	1519	1415	5.01
11	A'	1458	1358	1.25
12	A'	1396	1300	1.54
13	A'	1171	1091	5.10
14	A'	1054	982	0.01
15	A'	963	897	3.65
16	A'	903	841	3.70
17	A'	735	685	49.35
18	A'	523	487	8.42
19	A'	358	333	1.08
20	A'	164	153	0.70
21	A"	3194	2976	52.11
22	A"	3168	2952	0.52
23	A"	3148	2933	4.03
24	A"	1619	1508	8.09
25	A"	1412	1315	0.09
26	A"	1353	1261	0.06
27	A"	1208	1125	0.24
28	A"	941	876	0.66
29	A"	780	727	2.78
30	A"	734	683	52.22
31	A"	363	338	8.43
32	A"	245	228	0.02
33	A"	103	96	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	2.649	0.233	0.000
C2	1.461	0.427	0.000
C3	0.000	0.649	0.000
C4	-0.794	-0.686	0.000
C5	-2.320	-0.436	0.000
H6	3.695	0.060	0.000
H7	-0.279	1.233	0.883
H8	-0.279	1.233	-0.883
H9	-0.510	-1.265	0.881
H10	-0.510	-1.265	-0.881
H11	-2.865	-1.381	0.000
H12	-2.615	0.131	0.886
H13	-2.615	0.131	-0.886

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2035	2.6815	3.5635	5.0132	1.0602	3.2174	3.2174	3.6052	3.6052	5.7455	5.3392	5.3392
C2	1.2035		1.4780	2.5147	3.8778	2.2637	2.1113	2.1113	2.7426	2.7426	4.6889	4.1821	4.1821
C3	2.6815	1.4780		1.5532	2.5606	3.7416	1.0945	1.0945	2.1677	2.1677	3.5117	2.8094	2.8094
C4	3.5635	2.5147	1.5532		1.5457	4.5507	2.1742	2.1742	1.0920	1.0920	2.1847	2.1839	2.1839
C5	5.0132	3.8778	2.5606	1.5457		6.0349	2.7801	2.7801	2.1768	2.1768	1.0919	1.0928	1.0928
H6	1.0602	2.2637	3.7416	4.5507	6.0349		4.2364	4.2364	4.4958	4.4958	6.7166	6.3726	6.3726
H7	3.2174	2.1113	1.0945	2.1742	2.7801	4.2364		1.7652	2.5085	3.0666	3.7821	2.5832	3.1307
H8	3.2174	2.1113	1.0945	2.1742	2.7801	4.2364	1.7652		3.0666	2.5085	3.7821	3.1307	2.5832
H9	3.6052	2.7426	2.1677	1.0920	2.1768	4.4958	2.5085	3.0666		1.7626	2.5173	2.5261	3.0830
H10	3.6052	2.7426	2.1677	1.0920	2.1768	4.4958	3.0666	2.5085	1.7626		2.5173	3.0830	2.5261
H11	5.7455	4.6889	3.5117	2.1847	1.0919	6.7166	3.7821	3.7821	2.5173	2.5173		1.7711	1.7711
H12	5.3392	4.1821	2.8094	2.1839	1.0928	6.3726	2.5832	3.1307	2.5261	3.0830	1.7711		1.7722
H13	5.3392	4.1821	2.8094	2.1839	1.0928	6.3726	3.1307	2.5832	3.0830	2.5261	1.7711	1.7722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.391	C2	C1	H6	179.888
C2	C3	C4	112.093	C2	C3	H7	109.403
C2	C3	H8	109.403	C3	C4	C5	111.442
C3	C4	H9	108.811	C3	C4	H10	108.811
C4	C3	H7	109.174	C4	C3	H8	109.174
C4	C5	H11	110.668	C4	C5	H12	110.549
C4	C5	H13	110.549	C5	C4	H9	110.035
C5	C4	H10	110.035	H7	C3	H8	107.483
H9	C4	H10	107.614	H11	C5	H12	108.320
H11	C5	H13	108.320	H12	C5	H13	108.351

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

using model chemistry: CID/3-21G

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: CID/3-21G

States and conformations

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