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	hartrees
Energy at 0K	-195.114188
Energy at 298.15K	-195.121473
HF Energy	-195.114188
Nuclear repulsion energy	154.299545

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3491	3352	74.47
2	A'	3128	3004	29.38
3	A'	3062	2940	27.10
4	A'	3045	2924	24.54
5	A'	3037	2915	9.47
6	A'	2243	2154	11.48
7	A'	1506	1446	9.53
8	A'	1492	1432	1.21
9	A'	1471	1412	2.52
10	A'	1415	1358	3.87
11	A'	1390	1335	1.62
12	A'	1307	1254	3.83
13	A'	1120	1076	2.35
14	A'	1070	1027	0.53
15	A'	988	948	1.25
16	A'	888	853	4.07
17	A'	681	654	49.33
18	A'	515	494	9.47
19	A'	348	334	1.52
20	A'	161	154	0.48
21	A"	3122	2997	53.19
22	A"	3097	2974	1.07
23	A"	3068	2946	2.97
24	A"	1497	1437	9.47
25	A"	1328	1275	0.01
26	A"	1262	1211	0.02
27	A"	1124	1080	0.02
28	A"	875	841	0.91
29	A"	746	717	2.21
30	A"	671	644	53.92
31	A"	360	345	9.15
32	A"	241	232	0.04
33	A"	96	92	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	2.628	0.259	0.000
C2	1.440	0.436	0.000
C3	0.000	0.628	0.000
C4	-0.790	-0.684	0.000
C5	-2.290	-0.448	0.000
H6	3.680	0.106	0.000
H7	-0.281	1.224	0.876
H8	-0.281	1.224	-0.876
H9	-0.499	-1.271	0.876
H10	-0.499	-1.271	-0.876
H11	-2.839	-1.392	0.000
H12	-2.604	0.117	0.883
H13	-2.604	0.117	-0.883

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2013	2.6537	3.5455	4.9690	1.0635	3.1872	3.1872	3.5902	3.5902	5.7106	5.3076	5.3076
C2	1.2013		1.4526	2.4948	3.8334	2.2648	2.0853	2.0853	2.7277	2.7277	4.6525	4.1510	4.1510
C3	2.6537	1.4526		1.5310	2.5304	3.7173	1.0962	1.0962	2.1499	2.1499	3.4839	2.7963	2.7963
C4	3.5455	2.4948	1.5310		1.5190	4.5395	2.1602	2.1602	1.0937	1.0937	2.1678	2.1703	2.1703
C5	4.9690	3.8334	2.5304	1.5190		5.9965	2.7572	2.7572	2.1569	2.1569	1.0920	1.0937	1.0937
H6	1.0635	2.2648	3.7173	4.5395	5.9965		4.2080	4.2080	4.4872	4.4872	6.6890	6.3459	6.3459
H7	3.1872	2.0853	1.0962	2.1602	2.7572	4.2080		1.7521	2.5048	3.0565	3.7624	2.5736	3.1170
H8	3.1872	2.0853	1.0962	2.1602	2.7572	4.2080	1.7521		3.0565	2.5048	3.7624	3.1170	2.5736
H9	3.5902	2.7277	2.1499	1.0937	2.1569	4.4872	2.5048	3.0565		1.7512	2.5006	2.5209	3.0735
H10	3.5902	2.7277	2.1499	1.0937	2.1569	4.4872	3.0565	2.5048	1.7512		2.5006	3.0735	2.5209
H11	5.7106	4.6525	3.4839	2.1678	1.0920	6.6890	3.7624	3.7624	2.5006	2.5006		1.7640	1.7640
H12	5.3076	4.1510	2.7963	2.1703	1.0937	6.3459	2.5736	3.1170	2.5209	3.0735	1.7640		1.7651
H13	5.3076	4.1510	2.7963	2.1703	1.0937	6.3459	3.1170	2.5736	3.0735	2.5209	1.7640	1.7651

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.159	C2	C1	H6	179.841
C2	C3	C4	113.456	C2	C3	H7	109.004
C2	C3	H8	109.004	C3	C4	C5	112.123
C3	C4	H9	108.853	C3	C4	H10	108.853
C4	C3	H7	109.510	C4	C3	H8	109.510
C4	C5	H11	111.200	C4	C5	H12	111.301
C4	C5	H13	111.301	C5	C4	H9	110.226
C5	C4	H10	110.226	H7	C3	H8	106.093
H9	C4	H10	106.379	H11	C5	H12	107.623
H11	C5	H13	107.623	H12	C5	H13	107.605

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

using model chemistry: HSEh1PBE/TZVP

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	-0.175
2	C	0.024
3	C	-0.333
4	C	-0.217
5	C	-0.356
6	H	0.156
7	H	0.142
8	H	0.142
9	H	0.126
10	H	0.126
11	H	0.136
12	H	0.115
13	H	0.115

	x	y	z	Total
	-0.896	-0.086	0.000	0.900
CHELPG
AIM
ESP

	x	y	z
x	11.705	-0.016	0.000
y	-0.016	6.833	0.000
z	0.000	0.000	6.423

<r²>	165.398
(<r²>)^1/2	12.861

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

using model chemistry: HSEh1PBE/TZVP

States and conformations

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