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	hartrees
Energy at 0K	-194.118328
Energy at 298.15K	-194.125938
HF Energy	-194.118328
Nuclear repulsion energy	153.448187

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3559	3412	58.50
2	A'	3156	3025	26.54
3	A'	3136	3006	6.32
4	A'	3114	2986	5.78
5	A'	3088	2960	16.48
6	A'	2286	2191	1.94
7	A'	1577	1512	9.54
8	A'	1565	1500	2.64
9	A'	1545	1481	2.62
10	A'	1474	1414	7.87
11	A'	1419	1361	1.56
12	A'	1364	1308	1.60
13	A'	1145	1098	7.99
14	A'	1055	1011	0.14
15	A'	969	929	2.96
16	A'	901	863	2.62
17	A'	825	791	47.53
18	A'	536	514	10.11
19	A'	362	347	0.94
20	A'	173	166	0.58
21	A"	3192	3060	31.96
22	A"	3162	3031	2.37
23	A"	3148	3018	2.92
24	A"	1571	1507	11.04
25	A"	1378	1321	0.14
26	A"	1322	1268	0.13
27	A"	1180	1131	0.95
28	A"	927	888	0.56
29	A"	802	769	51.37
30	A"	788	756	1.62
31	A"	391	375	10.86
32	A"	275	264	0.03
33	A"	124	119	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	2.639	0.222	0.000
C2	1.451	0.422	0.000
C3	0.000	0.645	0.000
C4	-0.791	-0.687	0.000
C5	-2.308	-0.421	0.000
H6	3.686	0.046	0.000
H7	-0.279	1.231	0.885
H8	-0.279	1.231	-0.885
H9	-0.507	-1.268	0.884
H10	-0.507	-1.268	-0.884
H11	-2.870	-1.359	0.000
H12	-2.596	0.153	0.887
H13	-2.596	0.153	-0.887

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2048	2.6730	3.5492	4.9890	1.0616	3.2118	3.2118	3.5918	3.5918	5.7322	5.3105	5.3105
C2	1.2048		1.4682	2.5018	3.8525	2.2665	2.1048	2.1048	2.7332	2.7332	4.6741	4.1521	4.1521
C3	2.6730	1.4682		1.5493	2.5421	3.7345	1.0976	1.0976	2.1668	2.1668	3.5004	2.7872	2.7872
C4	3.5492	2.5018	1.5493		1.5399	4.5373	2.1739	2.1739	1.0948	1.0948	2.1849	2.1797	2.1797
C5	4.9890	3.8525	2.5421	1.5399		6.0124	2.7622	2.7622	2.1774	2.1774	1.0935	1.0955	1.0955
H6	1.0616	2.2665	3.7345	4.5373	6.0124		4.2318	4.2318	4.4824	4.4824	6.7056	6.3456	6.3456
H7	3.2118	2.1048	1.0976	2.1739	2.7622	4.2318		1.7698	2.5092	3.0698	3.7692	2.5557	3.1101
H8	3.2118	2.1048	1.0976	2.1739	2.7622	4.2318	1.7698		3.0698	2.5092	3.7692	3.1101	2.5557
H9	3.5918	2.7332	2.1668	1.0948	2.1774	4.4824	2.5092	3.0698		1.7672	2.5249	2.5264	3.0853
H10	3.5918	2.7332	2.1668	1.0948	2.1774	4.4824	3.0698	2.5092	1.7672		2.5249	3.0853	2.5264
H11	5.7322	4.6741	3.5004	2.1849	1.0935	6.7056	3.7692	3.7692	2.5249	2.5249		1.7743	1.7743
H12	5.3105	4.1521	2.7872	2.1797	1.0955	6.3456	2.5557	3.1101	2.5264	3.0853	1.7743		1.7748
H13	5.3105	4.1521	2.7872	2.1797	1.0955	6.3456	3.1101	2.5557	3.0853	2.5264	1.7743	1.7748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.190	C2	C1	H6	179.989
C2	C3	C4	111.989	C2	C3	H7	109.395
C2	C3	H8	109.395	C3	C4	C5	110.755
C3	C4	H9	108.859	C3	C4	H10	108.859
C4	C3	H7	109.246	C4	C3	H8	109.246
C4	C5	H11	111.000	C4	C5	H12	110.465
C4	C5	H13	110.465	C5	C4	H9	110.331
C5	C4	H10	110.331	H7	C3	H8	107.462
H9	C4	H10	107.629	H11	C5	H12	108.308
H11	C5	H13	108.308	H12	C5	H13	108.204

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

using model chemistry: M06-2X/3-21G

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	-0.388
2	C	0.079
3	C	-0.484
4	C	-0.389
5	C	-0.576
6	H	0.261
7	H	0.237
8	H	0.237
9	H	0.214
10	H	0.214
11	H	0.202
12	H	0.196
13	H	0.196

	x	y	z	Total
	-0.764	-0.085	0.000	0.768
CHELPG
AIM
ESP

	x	y	z
x	9.895	-0.175	0.000
y	-0.175	5.138	0.000
z	0.000	0.000	4.865

<r²>	166.252
(<r²>)^1/2	12.894

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

using model chemistry: M06-2X/3-21G

States and conformations

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