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	hartrees
Energy at 0K	-195.252210
Energy at 298.15K	-195.259415
HF Energy	-195.252210
Nuclear repulsion energy	152.372228

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3494	3359	64.64
2	A'	3129	3007	53.14
3	A'	3057	2939	36.19
4	A'	3036	2918	35.43
5	A'	3033	2915	20.54
6	A'	2195	2110	8.16
7	A'	1531	1472	15.50
8	A'	1520	1461	2.70
9	A'	1509	1450	2.33
10	A'	1438	1382	10.68
11	A'	1391	1337	2.11
12	A'	1326	1275	1.05
13	A'	1126	1082	7.08
14	A'	1070	1028	0.16
15	A'	973	935	4.01
16	A'	882	848	5.85
17	A'	689	662	75.88
18	A'	501	482	8.70
19	A'	344	330	0.93
20	A'	158	152	0.49
21	A"	3131	3009	103.41
22	A"	3103	2982	0.75
23	A"	3077	2958	5.69
24	A"	1523	1464	12.47
25	A"	1326	1274	0.00
26	A"	1268	1218	0.00
27	A"	1137	1093	0.43
28	A"	889	854	0.68
29	A"	759	730	7.63
30	A"	685	659	77.38
31	A"	348	334	8.76
32	A"	226	218	0.05
33	A"	93	90	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	2.672	0.256	0.000
C2	1.461	0.432	0.000
C3	0.000	0.636	0.000
C4	-0.804	-0.692	0.000
C5	-2.326	-0.442	0.000
H6	3.728	0.104	0.000
H7	-0.281	1.231	0.882
H8	-0.281	1.231	-0.882
H9	-0.520	-1.282	0.881
H10	-0.520	-1.282	-0.881
H11	-2.879	-1.390	0.000
H12	-2.635	0.127	0.888
H13	-2.635	0.127	-0.888

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2239	2.6992	3.6037	5.0465	1.0664	3.2323	3.2323	3.6513	3.6513	5.7901	5.3825	5.3825
C2	1.2239		1.4754	2.5292	3.8865	2.2902	2.1093	2.1093	2.7641	2.7641	4.7072	4.2023	4.2023
C3	2.6992	1.4754		1.5523	2.5633	3.7656	1.1001	1.1001	2.1739	2.1739	3.5202	2.8266	2.8266
C4	3.6037	2.5292	1.5523		1.5415	4.6017	2.1792	2.1792	1.0984	1.0984	2.1888	2.1928	2.1928
C5	5.0465	3.8865	2.5633	1.5415		6.0781	2.7855	2.7855	2.1780	2.1780	1.0974	1.0988	1.0988
H6	1.0664	2.2902	3.7656	4.6017	6.0781		4.2561	4.2561	4.5542	4.5542	6.7737	6.4244	6.4244
H7	3.2323	2.1093	1.1001	2.1792	2.7855	4.2561		1.7631	2.5246	3.0792	3.7945	2.6004	3.1452
H8	3.2323	2.1093	1.1001	2.1792	2.7855	4.2561	1.7631		3.0792	2.5246	3.7945	3.1452	2.6004
H9	3.6513	2.7641	2.1739	1.0984	2.1780	4.5542	2.5246	3.0792		1.7625	2.5208	2.5415	3.0965
H10	3.6513	2.7641	2.1739	1.0984	2.1780	4.5542	3.0792	2.5246	1.7625		2.5208	3.0965	2.5415
H11	5.7901	4.7072	3.5202	2.1888	1.0974	6.7737	3.7945	3.7945	2.5208	2.5208		1.7742	1.7742
H12	5.3825	4.2023	2.8266	2.1928	1.0988	6.4244	2.6004	3.1452	2.5415	3.0965	1.7742		1.7754
H13	5.3825	4.2023	2.8266	2.1928	1.0988	6.4244	3.1452	2.6004	3.0965	2.5415	1.7742	1.7754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.649	C2	C1	H6	179.896
C2	C3	C4	113.285	C2	C3	H7	109.101
C2	C3	H8	109.101	C3	C4	C5	111.899
C3	C4	H9	108.991	C3	C4	H10	108.991
C4	C3	H7	109.303	C4	C3	H8	109.303
C4	C5	H11	110.963	C4	C5	H12	111.195
C4	C5	H13	111.195	C5	C4	H9	110.053
C5	C4	H10	110.053	H7	C3	H8	106.524
H9	C4	H10	106.708	H11	C5	H12	107.774
H11	C5	H13	107.774	H12	C5	H13	107.779

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

using model chemistry: B3LYP/LANL2DZ

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	-0.493
2	C	0.166
3	C	-0.410
4	C	-0.305
5	C	-0.635
6	H	0.274
7	H	0.208
8	H	0.208
9	H	0.195
10	H	0.195
11	H	0.209
12	H	0.195
13	H	0.195

	x	y	z	Total
	-1.000	-0.046	0.000	1.001
CHELPG
AIM
ESP

	x	y	z
x	10.723	-0.053	0.000
y	-0.053	5.753	0.000
z	0.000	0.000	5.368

<r²>	169.211
(<r²>)^1/2	13.008

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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