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	hartrees
Energy at 0K	-195.228420
Energy at 298.15K	-195.235642
HF Energy	-195.228420
Nuclear repulsion energy	153.876942

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3521	3339	57.17
2	A'	3157	2993	30.91
3	A'	3087	2928	27.44
4	A'	3072	2913	26.46
5	A'	3057	2899	13.24
6	A'	2261	2144	4.69
7	A'	1540	1460	5.99
8	A'	1525	1447	0.86
9	A'	1506	1428	1.41
10	A'	1445	1371	2.58
11	A'	1413	1340	2.07
12	A'	1324	1256	6.47
13	A'	1132	1074	3.16
14	A'	1078	1023	0.27
15	A'	995	944	1.48
16	A'	896	850	3.57
17	A'	634	601	50.29
18	A'	515	488	3.90
19	A'	349	331	0.46
20	A'	161	153	0.20
21	A"	3151	2988	56.75
22	A"	3126	2964	2.98
23	A"	3092	2932	6.04
24	A"	1533	1453	8.41
25	A"	1345	1276	0.02
26	A"	1280	1214	0.09
27	A"	1142	1083	0.25
28	A"	886	840	0.78
29	A"	753	714	2.84
30	A"	619	587	52.57
31	A"	363	344	3.57
32	A"	243	231	0.01
33	A"	101	96	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	2.637	0.251	0.000
C2	1.445	0.433	0.000
C3	0.000	0.632	0.000
C4	-0.793	-0.682	0.000
C5	-2.297	-0.445	0.000
H6	3.691	0.093	0.000
H7	-0.283	1.229	0.877
H8	-0.283	1.229	-0.877
H9	-0.503	-1.271	0.877
H10	-0.503	-1.271	-0.877
H11	-2.846	-1.391	0.000
H12	-2.611	0.121	0.884
H13	-2.611	0.121	-0.884

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2063	2.6646	3.5548	4.9833	1.0655	3.2021	3.2021	3.5982	3.5982	5.7235	5.3236	5.3236
C2	1.2063		1.4583	2.4999	3.8434	2.2719	2.0947	2.0947	2.7321	2.7321	4.6618	4.1624	4.1624
C3	2.6646	1.4583		1.5351	2.5373	3.7301	1.0978	1.0978	2.1550	2.1550	3.4917	2.8035	2.8035
C4	3.5548	2.4999	1.5351		1.5230	4.5504	2.1639	2.1639	1.0952	1.0952	2.1717	2.1751	2.1751
C5	4.9833	3.8434	2.5373	1.5230		6.0124	2.7620	2.7620	2.1611	2.1611	1.0937	1.0952	1.0952
H6	1.0655	2.2719	3.7301	4.5504	6.0124		4.2252	4.2252	4.4967	4.4967	6.7031	6.3636	6.3636
H7	3.2021	2.0947	1.0978	2.1639	2.7620	4.2252		1.7533	2.5099	3.0618	3.7686	2.5783	3.1220
H8	3.2021	2.0947	1.0978	2.1639	2.7620	4.2252	1.7533		3.0618	2.5099	3.7686	3.1220	2.5783
H9	3.5982	2.7321	2.1550	1.0952	2.1611	4.4967	2.5099	3.0618		1.7538	2.5042	2.5258	3.0790
H10	3.5982	2.7321	2.1550	1.0952	2.1611	4.4967	3.0618	2.5099	1.7538		2.5042	3.0790	2.5258
H11	5.7235	4.6618	3.4917	2.1717	1.0937	6.7031	3.7686	3.7686	2.5042	2.5042		1.7670	1.7670
H12	5.3236	4.1624	2.8035	2.1751	1.0952	6.3636	2.5783	3.1220	2.5258	3.0790	1.7670		1.7677
H13	5.3236	4.1624	2.8035	2.1751	1.0952	6.3636	3.1220	2.5783	3.0790	2.5258	1.7670	1.7677

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.208	C2	C1	H6	179.860
C2	C3	C4	113.236	C2	C3	H7	109.261
C2	C3	H8	109.261	C3	C4	C5	112.134
C3	C4	H9	108.878	C3	C4	H10	108.878
C4	C3	H7	109.422	C4	C3	H8	109.422
C4	C5	H11	111.123	C4	C5	H12	111.305
C4	C5	H13	111.305	C5	C4	H9	110.192
C5	C4	H10	110.192	H7	C3	H8	105.982
H9	C4	H10	106.388	H11	C5	H12	107.655
H11	C5	H13	107.655	H12	C5	H13	107.614

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

using model chemistry: mPW1PW91/6-31G*

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	-0.541
2	C	0.324
3	C	-0.449
4	C	-0.319
5	C	-0.521
6	H	0.226
7	H	0.198
8	H	0.198
9	H	0.181
10	H	0.181
11	H	0.179
12	H	0.171
13	H	0.171

	x	y	z	Total
	-0.765	-0.073	0.000	0.769
CHELPG
AIM
ESP

	x	y	z
x	10.562	-0.081	0.000
y	-0.081	5.697	0.000
z	0.000	0.000	5.388

<r²>	165.605
(<r²>)^1/2	12.869

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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