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	hartrees
Energy at 0K	-194.798611
Energy at 298.15K	-194.805826
HF Energy	-193.981360
Nuclear repulsion energy	153.718857

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3514	3333	57.85
2	A'	3172	3009	27.15
3	A'	3096	2937	27.54
4	A'	3077	2919	30.31
5	A'	3076	2918	3.33
6	A'	2144	2034	1.04
7	A'	1528	1449	6.08
8	A'	1512	1434	0.81
9	A'	1497	1420	1.58
10	A'	1430	1356	2.42
11	A'	1404	1332	1.62
12	A'	1310	1243	5.28
13	A'	1134	1076	1.45
14	A'	1088	1032	0.20
15	A'	988	937	1.66
16	A'	896	850	3.24
17	A'	654	620	41.91
18	A'	498	473	4.04
19	A'	341	323	1.06
20	A'	151	144	0.37
21	A"	3169	3006	50.32
22	A"	3146	2984	3.73
23	A"	3120	2960	3.00
24	A"	1519	1441	7.93
25	A"	1342	1273	0.01
26	A"	1277	1212	0.07
27	A"	1137	1079	0.00
28	A"	886	840	0.87
29	A"	755	716	0.88
30	A"	654	620	42.81
31	A"	330	313	5.10
32	A"	241	229	0.13
33	A"	97	92	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	2.643	0.203	0.000
C2	1.445	0.421	0.000
C3	0.000	0.643	0.000
C4	-0.797	-0.668	0.000
C5	-2.302	-0.420	0.000
H6	3.691	0.017	0.000
H7	-0.276	1.236	0.880
H8	-0.276	1.236	-0.880
H9	-0.509	-1.253	0.879
H10	-0.509	-1.253	-0.879
H11	-2.858	-1.361	0.000
H12	-2.602	0.150	0.885
H13	-2.602	0.150	-0.885

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2178	2.6798	3.5485	4.9844	1.0637	3.2193	3.2193	3.5818	3.5818	5.7190	5.3196	5.3196
C2	1.2178		1.4623	2.4928	3.8407	2.2815	2.0978	2.0978	2.7198	2.7198	4.6577	4.1518	4.1518
C3	2.6798	1.4623		1.5344	2.5356	3.7435	1.0964	1.0964	2.1516	2.1516	3.4904	2.7922	2.7922
C4	3.5485	2.4928	1.5344		1.5258	4.5396	2.1617	2.1617	1.0946	1.0946	2.1744	2.1705	2.1705
C5	4.9844	3.8407	2.5356	1.5258		6.0088	2.7609	2.7609	2.1642	2.1642	1.0930	1.0943	1.0943
H6	1.0637	2.2815	3.7435	4.5396	6.0088		4.2419	4.2419	4.4750	4.4750	6.6921	6.3560	6.3560
H7	3.2193	2.0978	1.0964	2.1617	2.7609	4.2419		1.7599	2.5008	3.0574	3.7665	2.5674	3.1156
H8	3.2193	2.0978	1.0964	2.1617	2.7609	4.2419	1.7599		3.0574	2.5008	3.7665	3.1156	2.5674
H9	3.5818	2.7198	2.1516	1.0946	2.1642	4.4750	2.5008	3.0574		1.7581	2.5104	2.5198	3.0760
H10	3.5818	2.7198	2.1516	1.0946	2.1642	4.4750	3.0574	2.5008	1.7581		2.5104	3.0760	2.5198
H11	5.7190	4.6577	3.4904	2.1744	1.0930	6.6921	3.7665	3.7665	2.5104	2.5104		1.7693	1.7693
H12	5.3196	4.1518	2.7922	2.1705	1.0943	6.3560	2.5674	3.1156	2.5198	3.0760	1.7693		1.7705
H13	5.3196	4.1518	2.7922	2.1705	1.0943	6.3560	3.1156	2.5674	3.0760	2.5198	1.7693	1.7705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.370	C2	C1	H6	179.673
C2	C3	C4	112.557	C2	C3	H7	109.306
C2	C3	H8	109.306	C3	C4	C5	111.902
C3	C4	H9	108.693	C3	C4	H10	108.693
C4	C3	H7	109.376	C4	C3	H8	109.376
C4	C5	H11	111.187	C4	C5	H12	110.793
C4	C5	H13	110.793	C5	C4	H9	110.277
C5	C4	H10	110.277	H7	C3	H8	106.749
H9	C4	H10	106.847	H11	C5	H12	107.977
H11	C5	H13	107.977	H12	C5	H13	107.986

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

using model chemistry: MP2=FULL/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=FULL/6-311G**

States and conformations

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