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	hartrees
Energy at 0K	-194.011072
Energy at 298.15K	-194.018728
HF Energy	-194.011072
Nuclear repulsion energy	154.618631

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3616	3278	69.09
2	A'	3220	2919	54.75
3	A'	3175	2878	45.18
4	A'	3168	2872	2.72
5	A'	3154	2859	30.58
6	A'	2380	2157	7.02
7	A'	1627	1475	5.61
8	A'	1610	1460	0.67
9	A'	1601	1451	2.11
10	A'	1540	1396	0.93
11	A'	1516	1374	1.71
12	A'	1420	1287	9.28
13	A'	1201	1089	0.92
14	A'	1108	1005	0.33
15	A'	1009	915	2.73
16	A'	937	850	2.38
17	A'	813	737	50.56
18	A'	552	500	12.78
19	A'	372	337	1.62
20	A'	178	161	0.51
21	A"	3225	2923	92.51
22	A"	3201	2901	1.26
23	A"	3186	2888	0.83
24	A"	1614	1463	6.40
25	A"	1433	1299	0.06
26	A"	1367	1239	0.00
27	A"	1224	1110	0.13
28	A"	943	855	0.40
29	A"	806	731	53.25
30	A"	796	722	2.02
31	A"	401	363	11.77
32	A"	257	233	0.03
33	A"	107	97	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	2.616	0.270	0.000
C2	1.452	0.431	0.000
C3	0.000	0.630	0.000
C4	-0.787	-0.686	0.000
C5	-2.293	-0.456	0.000
H6	3.662	0.147	0.000
H7	-0.270	1.221	0.870
H8	-0.270	1.221	-0.870
H9	-0.502	-1.267	0.870
H10	-0.502	-1.267	-0.870
H11	-2.830	-1.396	0.000
H12	-2.606	0.103	0.874
H13	-2.606	0.103	-0.874

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.1752	2.6407	3.5350	4.9623	1.0530	3.1606	3.1606	3.5836	3.5836	5.6953	5.2975	5.2975
C2	1.1752		1.4655	2.5025	3.8485	2.2281	2.0843	2.0843	2.7313	2.7313	4.6556	4.1642	4.1642
C3	2.6407	1.4655		1.5335	2.5370	3.6935	1.0854	1.0854	2.1468	2.1468	3.4805	2.7990	2.7990
C4	3.5350	2.5025	1.5335		1.5232	4.5264	2.1585	2.1585	1.0844	1.0844	2.1627	2.1668	2.1668
C5	4.9623	3.8485	2.5370	1.5232		5.9852	2.7675	2.7675	2.1501	2.1501	1.0828	1.0837	1.0837
H6	1.0530	2.2281	3.6935	4.5264	5.9852		4.1675	4.1675	4.4828	4.4828	6.6728	6.3288	6.3288
H7	3.1606	2.0843	1.0854	2.1585	2.7675	4.1675		1.7391	2.4989	3.0447	3.7626	2.5899	3.1224
H8	3.1606	2.0843	1.0854	2.1585	2.7675	4.1675	1.7391		3.0447	2.4989	3.7626	3.1224	2.5899
H9	3.5836	2.7313	2.1468	1.0844	2.1501	4.4828	2.4989	3.0447		1.7397	2.4886	2.5109	3.0573
H10	3.5836	2.7313	2.1468	1.0844	2.1501	4.4828	3.0447	2.4989	1.7397		2.4886	3.0573	2.5109
H11	5.6953	4.6556	3.4805	2.1627	1.0828	6.6728	3.7626	3.7626	2.4886	2.4886		1.7494	1.7494
H12	5.2975	4.1642	2.7990	2.1668	1.0837	6.3288	2.5899	3.1224	2.5109	3.0573	1.7494		1.7489
H13	5.2975	4.1642	2.7990	2.1668	1.0837	6.3288	3.1224	2.5899	3.0573	2.5109	1.7494	1.7489

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.899	C2	C1	H6	178.803
C2	C3	C4	113.099	C2	C3	H7	108.678
C2	C3	H8	108.678	C3	C4	C5	112.194
C3	C4	H9	108.969	C3	C4	H10	108.969
C4	C3	H7	109.840	C4	C3	H8	109.840
C4	C5	H11	111.048	C4	C5	H12	111.319
C4	C5	H13	111.319	C5	C4	H9	109.942
C5	C4	H10	109.942	H7	C3	H8	106.481
H9	C4	H10	106.661	H11	C5	H12	107.697
H11	C5	H13	107.697	H12	C5	H13	107.582

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

using model chemistry: HF/Def2TZVPP

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	0.126
2	C	-0.269
3	C	-0.272
4	C	0.029
5	C	-0.202
6	H	0.192
7	H	0.075
8	H	0.075
9	H	0.040
10	H	0.040
11	H	0.064
12	H	0.051
13	H	0.051

	x	y	z	Total
	-0.852	-0.088	0.000	0.856
CHELPG
AIM
ESP

	x	y	z
x	11.144	0.020	0.000
y	0.020	6.889	0.000
z	0.000	0.000	6.495

<r²>	165.400
(<r²>)^1/2	12.861

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

using model chemistry: HF/Def2TZVPP

States and conformations

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