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	hartrees
Energy at 0K	-195.002926
Energy at 298.15K	-195.010287
HF Energy	-195.002926
Nuclear repulsion energy	153.529504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3530	3377	60.10
2	A'	3154	3017	33.45
3	A'	3074	2941	29.23
4	A'	3059	2926	29.49
5	A'	3043	2911	15.07
6	A'	2251	2153	4.31
7	A'	1553	1485	10.34
8	A'	1541	1474	2.00
9	A'	1524	1458	1.70
10	A'	1461	1397	6.89
11	A'	1412	1350	1.80
12	A'	1349	1291	1.96
13	A'	1145	1095	6.07
14	A'	1092	1044	0.15
15	A'	1005	961	2.42
16	A'	903	864	4.17
17	A'	704	674	61.02
18	A'	524	501	8.68
19	A'	357	341	0.87
20	A'	165	158	0.43
21	A"	3147	3010	61.83
22	A"	3118	2982	4.01
23	A"	3080	2946	6.40
24	A"	1545	1478	10.91
25	A"	1351	1293	0.05
26	A"	1294	1238	0.06
27	A"	1162	1112	0.59
28	A"	909	869	0.69
29	A"	772	739	4.80
30	A"	692	662	65.16
31	A"	373	356	7.44
32	A"	237	226	0.01
33	A"	99	95	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	2.645	0.257	0.000
C2	1.446	0.438	0.000
C3	0.000	0.633	0.000
C4	-0.794	-0.688	0.000
C5	-2.301	-0.448	0.000
H6	3.697	0.100	0.000
H7	-0.293	1.227	0.878
H8	-0.293	1.227	-0.878
H9	-0.504	-1.276	0.879
H10	-0.504	-1.276	-0.879
H11	-2.852	-1.394	0.000
H12	-2.612	0.120	0.885
H13	-2.612	0.120	-0.885

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2128	2.6714	3.5659	4.9962	1.0642	3.2155	3.2155	3.6104	3.6104	5.7396	5.3329	5.3329
C2	1.2128		1.4587	2.5065	3.8505	2.2770	2.1010	2.1010	2.7407	2.7407	4.6722	4.1656	4.1656
C3	2.6714	1.4587		1.5404	2.5423	3.7356	1.0997	1.0997	2.1610	2.1610	3.4988	2.8055	2.8055
C4	3.5659	2.5065	1.5404		1.5267	4.5596	2.1648	2.1648	1.0970	1.0970	2.1764	2.1778	2.1778
C5	4.9962	3.8505	2.5423	1.5267		6.0238	2.7586	2.7586	2.1662	2.1662	1.0947	1.0966	1.0966
H6	1.0642	2.2770	3.7356	4.5596	6.0238		4.2379	4.2379	4.5071	4.5071	6.7179	6.3715	6.3715
H7	3.2155	2.1010	1.0997	2.1648	2.7586	4.2379		1.7559	2.5120	3.0654	3.7669	2.5703	3.1170
H8	3.2155	2.1010	1.0997	2.1648	2.7586	4.2379	1.7559		3.0654	2.5120	3.7669	3.1170	2.5703
H9	3.6104	2.7407	2.1610	1.0970	2.1662	4.5071	2.5120	3.0654		1.7579	2.5107	2.5291	3.0837
H10	3.6104	2.7407	2.1610	1.0970	2.1662	4.5071	3.0654	2.5120	1.7579		2.5107	3.0837	2.5291
H11	5.7396	4.6722	3.4988	2.1764	1.0947	6.7179	3.7669	3.7669	2.5107	2.5107		1.7697	1.7697
H12	5.3329	4.1656	2.8055	2.1778	1.0966	6.3715	2.5703	3.1170	2.5291	3.0837	1.7697		1.7708
H13	5.3329	4.1656	2.8055	2.1778	1.0966	6.3715	3.1170	2.5703	3.0837	2.5291	1.7697	1.7708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.057	C2	C1	H6	179.879
C2	C3	C4	113.360	C2	C3	H7	109.610
C2	C3	H8	109.610	C3	C4	C5	111.974
C3	C4	H9	108.884	C3	C4	H10	108.884
C4	C3	H7	109.024	C4	C3	H8	109.024
C4	C5	H11	111.171	C4	C5	H12	111.175
C4	C5	H13	111.175	C5	C4	H9	110.222
C5	C4	H10	110.222	H7	C3	H8	105.945
H9	C4	H10	106.488	H11	C5	H12	107.729
H11	C5	H13	107.729	H12	C5	H13	107.692

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	-0.495
2	C	0.155
3	C	-0.362
4	C	-0.305
5	C	-0.485
6	H	0.266
7	H	0.194
8	H	0.194
9	H	0.174
10	H	0.174
11	H	0.167
12	H	0.162
13	H	0.162

	x	y	z	Total
	-0.798	-0.063	0.000	0.801
CHELPG
AIM
ESP

	x	y	z
x	10.432	-0.113	0.000
y	-0.113	5.563	0.000
z	0.000	0.000	5.284

<r²>	166.424
(<r²>)^1/2	12.901

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)