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	hartrees
Energy at 0K	-195.057600
Energy at 298.15K	-195.064834
HF Energy	-195.057600
Nuclear repulsion energy	153.912540

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3509	3349	65.22
2	A'	3151	3007	28.31
3	A'	3077	2936	27.15
4	A'	3060	2920	24.23
5	A'	3046	2906	13.17
6	A'	2258	2155	4.87
7	A'	1517	1448	5.49
8	A'	1502	1434	0.84
9	A'	1480	1412	1.48
10	A'	1425	1360	2.38
11	A'	1397	1333	2.12
12	A'	1307	1247	6.22
13	A'	1124	1072	2.94
14	A'	1075	1026	0.30
15	A'	994	948	1.32
16	A'	892	851	3.63
17	A'	642	612	48.48
18	A'	514	491	4.32
19	A'	349	333	0.50
20	A'	160	153	0.21
21	A"	3143	2999	52.33
22	A"	3118	2975	3.13
23	A"	3083	2942	5.68
24	A"	1509	1440	7.92
25	A"	1330	1270	0.02
26	A"	1264	1206	0.08
27	A"	1126	1075	0.24
28	A"	876	836	0.79
29	A"	747	713	2.83
30	A"	628	599	50.90
31	A"	364	347	3.96
32	A"	244	233	0.01
33	A"	100	96	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	2.637	0.252	0.000
C2	1.443	0.433	0.000
C3	0.000	0.631	0.000
C4	-0.793	-0.682	0.000
C5	-2.296	-0.444	0.000
H6	3.691	0.094	0.000
H7	-0.283	1.229	0.877
H8	-0.283	1.229	-0.877
H9	-0.502	-1.271	0.877
H10	-0.502	-1.271	-0.877
H11	-2.847	-1.389	0.000
H12	-2.609	0.123	0.884
H13	-2.609	0.123	-0.884

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2073	2.6641	3.5550	4.9820	1.0658	3.2015	3.2015	3.5978	3.5978	5.7241	5.3216	5.3216
C2	1.2073		1.4568	2.4990	3.8409	2.2731	2.0935	2.0935	2.7310	2.7310	4.6610	4.1593	4.1593
C3	2.6641	1.4568		1.5340	2.5353	3.7298	1.0985	1.0985	2.1540	2.1540	3.4907	2.8013	2.8013
C4	3.5550	2.4990	1.5340		1.5217	4.5510	2.1636	2.1636	1.0958	1.0958	2.1720	2.1740	2.1740
C5	4.9820	3.8409	2.5353	1.5217		6.0114	2.7606	2.7606	2.1613	2.1613	1.0937	1.0955	1.0955
H6	1.0658	2.2731	3.7298	4.5510	6.0114		4.2248	4.2248	4.4966	4.4966	6.7042	6.3620	6.3620
H7	3.2015	2.0935	1.0985	2.1636	2.7606	4.2248		1.7537	2.5099	3.0619	3.7678	2.5759	3.1200
H8	3.2015	2.0935	1.0985	2.1636	2.7606	4.2248	1.7537		3.0619	2.5099	3.7678	3.1200	2.5759
H9	3.5978	2.7310	2.1540	1.0958	2.1613	4.4966	2.5099	3.0619		1.7537	2.5060	2.5263	3.0792
H10	3.5978	2.7310	2.1540	1.0958	2.1613	4.4966	3.0619	2.5099	1.7537		2.5060	3.0792	2.5263
H11	5.7241	4.6610	3.4907	2.1720	1.0937	6.7042	3.7678	3.7678	2.5060	2.5060		1.7670	1.7670
H12	5.3216	4.1593	2.8013	2.1740	1.0955	6.3620	2.5759	3.1200	2.5263	3.0792	1.7670		1.7675
H13	5.3216	4.1593	2.8013	2.1740	1.0955	6.3620	3.1200	2.5759	3.0792	2.5263	1.7670	1.7675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.195	C2	C1	H6	179.868
C2	C3	C4	113.322	C2	C3	H7	109.224
C2	C3	H8	109.224	C3	C4	C5	112.137
C3	C4	H9	108.847	C3	C4	H10	108.847
C4	C3	H7	109.440	C4	C3	H8	109.440
C4	C5	H11	111.238	C4	C5	H12	111.292
C4	C5	H13	111.292	C5	C4	H9	110.260
C5	C4	H10	110.260	H7	C3	H8	105.924
H9	C4	H10	106.303	H11	C5	H12	107.640
H11	C5	H13	107.640	H12	C5	H13	107.549

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

using model chemistry: HSEh1PBE/6-31G**

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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Number	Element	Mulliken
1	C	-0.476
2	C	0.268
3	C	-0.340
4	C	-0.242
5	C	-0.392
6	H	0.190
7	H	0.157
8	H	0.157
9	H	0.140
10	H	0.140
11	H	0.134
12	H	0.130
13	H	0.130

	x	y	z	Total
	-0.786	-0.070	0.000	0.790
CHELPG
AIM
ESP

	x	y	z
x	10.746	-0.071	0.000
y	-0.071	5.800	0.000
z	0.000	0.000	5.479

<r²>	165.566
(<r²>)^1/2	12.867

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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