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	hartrees
Energy at 0K	-194.017363
Energy at 298.15K	-194.021674
Nuclear repulsion energy	140.271877

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3407	3393	66.25
2	A'	3074	3062	32.78
3	A'	3052	3040	1.59
4	A'	3035	3023	5.06
5	A'	2939	2928	24.52
6	A'	2122	2113	2.41
7	A'	1613	1607	5.37
8	A'	1446	1441	10.58
9	A'	1391	1385	5.74
10	A'	1364	1358	6.08
11	A'	1235	1230	0.05
12	A'	1089	1085	0.22
13	A'	950	946	19.91
14	A'	872	869	3.64
15	A'	648	645	7.86
16	A'	623	621	37.78
17	A'	359	358	5.64
18	A'	152	152	0.28
19	A"	2972	2961	22.29
20	A"	1448	1442	7.09
21	A"	1028	1024	0.72
22	A"	946	942	0.36
23	A"	723	720	21.26
24	A"	569	567	57.02
25	A"	480	478	4.79
26	A"	264	263	1.28
27	A"	130	129	0.77

Atom	x (Å)	y (Å)	z (Å)
H1	3.203	-0.887	0.000
C2	2.275	-0.359	0.000
C3	1.215	0.237	0.000
H4	0.111	2.070	0.000
C5	0.000	0.982	0.000
H6	-2.087	1.155	0.000
C7	-1.247	0.455	0.000
H8	-0.699	-1.642	0.000
H9	-2.204	-1.266	0.883
H10	-2.204	-1.266	-0.883
C11	-1.595	-1.009	0.000

	H1	C2	C3	H4	C5	H6	C7	H8	H9	H10	C11
H1		1.0674	2.2835	4.2780	3.7077	5.6701	4.6478	3.9737	5.4914	5.4914	4.7990
C2	1.0674		1.2161	3.2531	2.6404	4.6172	3.6150	3.2385	4.6544	4.6544	3.9240
C3	2.2835	1.2161		2.1399	1.4248	3.4270	2.4716	2.6812	3.8372	3.8372	3.0732
H4	4.2780	3.2531	2.1399		1.0937	2.3804	2.1102	3.7987	4.1549	4.1549	3.5194
C5	3.7077	2.6404	1.4248	1.0937		2.0944	1.3543	2.7148	3.2693	3.2693	2.5507
H6	5.6701	4.6172	3.4270	2.3804	2.0944		1.0935	3.1224	2.5794	2.5794	2.2191
C7	4.6478	3.6150	2.4716	2.1102	1.3543	1.0935		2.1669	2.1573	2.1573	1.5041
H8	3.9737	3.2385	2.6812	3.7987	2.7148	3.1224	2.1669		1.7851	1.7851	1.0971
H9	5.4914	4.6544	3.8372	4.1549	3.2693	2.5794	2.1573	1.7851		1.7653	1.1029
H10	5.4914	4.6544	3.8372	4.1549	3.2693	2.5794	2.1573	1.7851	1.7653		1.1029
C11	4.7990	3.9240	3.0732	3.5194	2.5507	2.2191	1.5041	1.0971	1.1029	1.1029

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	179.679	C2	C3	C5	177.792
C3	C5	H4	115.728	C3	C5	C7	125.568
H4	C5	C7	118.704	C5	C7	H6	117.260
C5	C7	C11	126.262	H6	C7	C11	116.478
C7	C11	H8	111.872	C7	C11	H9	110.750
C7	C11	H10	110.750	H8	C11	H9	108.473
H8	C11	H10	108.473	H9	C11	H10	106.326

All results from a given calculation for C₅H₆ (3-Penten-1-yne, (Z)-)

using model chemistry: BLYP/6-311G**

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	H	0.109
2	C	-0.131
3	C	-0.014
4	H	0.110
5	C	-0.141
6	H	0.097
7	C	-0.117
8	H	0.120
9	H	0.115
10	H	0.115
11	C	-0.264

	x	y	z	Total
	-0.764	-0.168	0.000	0.782
CHELPG
AIM
ESP

	x	y	z
x	13.291	-0.666	0.000
y	-0.666	7.479	0.000
z	0.000	0.000	4.527

<r²>	135.820
(<r²>)^1/2	11.654

All results from a given calculation for C5H6 (3-Penten-1-yne, (Z)-)

using model chemistry: BLYP/6-311G**

States and conformations

All results from a given calculation for C₅H₆ (3-Penten-1-yne, (Z)-)