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	hartrees
Energy at 0K	-195.117573
Energy at 298.15K	-195.124857
HF Energy	-195.117573
Nuclear repulsion energy	154.421323

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3485	3349	70.22
2	A'	3123	3001	28.71
3	A'	3057	2939	27.07
4	A'	3041	2923	23.20
5	A'	3031	2913	9.70
6	A'	2237	2150	10.93
7	A'	1503	1444	7.98
8	A'	1488	1430	0.92
9	A'	1466	1409	2.15
10	A'	1410	1355	3.21
11	A'	1386	1332	1.35
12	A'	1304	1253	4.58
13	A'	1119	1075	2.06
14	A'	1070	1028	0.51
15	A'	987	948	1.12
16	A'	887	852	3.58
17	A'	680	654	44.74
18	A'	514	494	8.14
19	A'	346	332	1.16
20	A'	160	153	0.39
21	A"	3115	2994	51.47
22	A"	3090	2970	1.36
23	A"	3060	2941	2.91
24	A"	1493	1435	8.24
25	A"	1325	1273	0.01
26	A"	1259	1210	0.01
27	A"	1122	1078	0.01
28	A"	872	838	0.83
29	A"	743	714	2.72
30	A"	671	645	47.28
31	A"	360	346	8.06
32	A"	241	231	0.02
33	A"	98	95	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	2.626	0.256	0.000
C2	1.439	0.434	0.000
C3	0.000	0.628	0.000
C4	-0.789	-0.682	0.000
C5	-2.289	-0.446	0.000
H6	3.677	0.101	0.000
H7	-0.280	1.224	0.875
H8	-0.280	1.224	-0.875
H9	-0.499	-1.270	0.874
H10	-0.499	-1.270	-0.874
H11	-2.837	-1.389	0.000
H12	-2.601	0.119	0.882
H13	-2.601	0.119	-0.882

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.1998	2.6520	3.5417	4.9646	1.0626	3.1857	3.1857	3.5853	3.5853	5.7055	5.3028	5.3028
C2	1.1998		1.4523	2.4928	3.8308	2.2624	2.0849	2.0849	2.7247	2.7247	4.6493	4.1478	4.1478
C3	2.6520	1.4523		1.5297	2.5284	3.7146	1.0953	1.0953	2.1480	2.1480	3.4814	2.7935	2.7935
C4	3.5417	2.4928	1.5297		1.5180	4.5347	2.1586	2.1586	1.0927	1.0927	2.1666	2.1685	2.1685
C5	4.9646	3.8308	2.5284	1.5180		5.9910	2.7551	2.7551	2.1557	2.1557	1.0909	1.0927	1.0927
H6	1.0626	2.2624	3.7146	4.5347	5.9910		4.2057	4.2057	4.4812	4.4812	6.6828	6.3401	6.3401
H7	3.1857	2.0849	1.0953	2.1586	2.7551	4.2057		1.7501	2.5033	3.0540	3.7596	2.5709	3.1137
H8	3.1857	2.0849	1.0953	2.1586	2.7551	4.2057	1.7501		3.0540	2.5033	3.7596	3.1137	2.5709
H9	3.5853	2.7247	2.1480	1.0927	2.1557	4.4812	2.5033	3.0540		1.7487	2.4997	2.5197	3.0712
H10	3.5853	2.7247	2.1480	1.0927	2.1557	4.4812	3.0540	2.5033	1.7487		2.4997	3.0712	2.5197
H11	5.7055	4.6493	3.4814	2.1666	1.0909	6.6828	3.7596	3.7596	2.4997	2.4997		1.7625	1.7625
H12	5.3028	4.1478	2.7935	2.1685	1.0927	6.3401	2.5709	3.1137	2.5197	3.0712	1.7625		1.7631
H13	5.3028	4.1478	2.7935	2.1685	1.0927	6.3401	3.1137	2.5709	3.0712	2.5197	1.7625	1.7631

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.112	C2	C1	H6	179.819
C2	C3	C4	113.402	C2	C3	H7	109.040
C2	C3	H8	109.040	C3	C4	C5	112.118
C3	C4	H9	108.851	C3	C4	H10	108.851
C4	C3	H7	109.523	C4	C3	H8	109.523
C4	C5	H11	111.242	C4	C5	H12	111.282
C4	C5	H13	111.282	C5	C4	H9	110.266
C5	C4	H10	110.266	H7	C3	H8	106.048
H9	C4	H10	106.303	H11	C5	H12	107.642
H11	C5	H13	107.642	H12	C5	H13	107.562

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

using model chemistry: HSEh1PBE/cc-pVTZ

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	-0.236
2	C	-0.004
3	C	-0.143
4	C	-0.150
5	C	-0.303
6	H	0.142
7	H	0.103
8	H	0.103
9	H	0.099
10	H	0.099
11	H	0.105
12	H	0.092
13	H	0.092

	x	y	z	Total
	-0.883	-0.083	0.000	0.887
CHELPG
AIM
ESP

	x	y	z
x	11.886	0.061	0.000
y	0.061	7.055	0.000
z	0.000	0.000	6.549

<r²>	165.082
(<r²>)^1/2	12.848

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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