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	hartrees
Energy at 0K	-194.031855
Energy at 298.15K	-194.036414
HF Energy	-194.031855
Nuclear repulsion energy	141.637729

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3484	3332	71.39
2	A'	3195	3056	19.76
3	A'	3174	3036	4.46
4	A'	3140	3004	5.44
5	A'	3039	2907	20.06
6	A'	2236	2139	3.29
7	A'	1725	1650	7.00
8	A'	1484	1420	11.19
9	A'	1437	1375	6.02
10	A'	1399	1338	6.71
11	A'	1273	1217	0.11
12	A'	1130	1081	0.11
13	A'	977	934	19.92
14	A'	914	874	2.23
15	A'	707	676	43.23
16	A'	666	637	2.98
17	A'	388	371	8.01
18	A'	164	157	0.54
19	A"	3098	2963	17.52
20	A"	1490	1425	9.23
21	A"	1073	1026	0.89
22	A"	999	955	0.42
23	A"	755	722	29.41
24	A"	672	643	45.19
25	A"	510	488	16.42
26	A"	277	265	2.78
27	A"	123	118	0.82

Atom	x (Å)	y (Å)	z (Å)
H1	3.093	-1.006	0.000
C2	2.206	-0.420	0.000
C3	1.202	0.237	0.000
H4	0.118	2.081	0.000
C5	0.000	1.002	0.000
H6	-2.066	1.163	0.000
C7	-1.227	0.473	0.000
H8	-0.645	-1.595	0.000
H9	-2.147	-1.245	0.880
H10	-2.147	-1.245	-0.880
C11	-1.549	-0.985	0.000

	H1	C2	C3	H4	C5	H6	C7	H8	H9	H10	C11
H1		1.0634	2.2630	4.2875	3.6880	5.5972	4.5666	3.7847	5.3188	5.3188	4.6427
C2	1.0634		1.1996	3.2580	2.6247	4.5563	3.5473	3.0840	4.5167	4.5167	3.7975
C3	2.2630	1.1996		2.1393	1.4251	3.3973	2.4407	2.6018	3.7662	3.7662	3.0104
H4	4.2875	3.2580	2.1393		1.0852	2.3690	2.0959	3.7545	4.1184	4.1184	3.4894
C5	3.6880	2.6247	1.4251	1.0852		2.0726	1.3361	2.6763	3.2296	3.2296	2.5193
H6	5.5972	4.5563	3.3973	2.3690	2.0726		1.0866	3.1033	2.5650	2.5650	2.2093
C7	4.5666	3.5473	2.4407	2.0959	1.3361	1.0866		2.1489	2.1381	2.1381	1.4931
H8	3.7847	3.0840	2.6018	3.7545	2.6763	3.1033	2.1489		1.7752	1.7752	1.0911
H9	5.3188	4.5167	3.7662	4.1184	3.2296	2.5650	2.1381	1.7752		1.7591	1.0946
H10	5.3188	4.5167	3.7662	4.1184	3.2296	2.5650	2.1381	1.7752	1.7591		1.0946
C11	4.6427	3.7975	3.0104	3.4894	2.5193	2.2093	1.4931	1.0911	1.0946	1.0946

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	179.749	C2	C3	C5	179.284
C3	C5	H4	116.245	C3	C5	C7	124.208
H4	C5	C7	119.547	C5	C7	H6	117.258
C5	C7	C11	125.779	H6	C7	C11	116.963
C7	C11	H8	111.575	C7	C11	H9	110.482
C7	C11	H10	110.482	H8	C11	H9	108.615
H8	C11	H10	108.615	H9	C11	H10	106.929

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

using model chemistry: wB97X-D/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	0.119
2	C	-0.172
3	C	-0.008
4	H	0.137
5	C	-0.153
6	H	0.121
7	C	-0.144
8	H	0.137
9	H	0.131
10	H	0.131
11	C	-0.300

	x	y	z	Total
	-0.831	-0.187	0.000	0.851
CHELPG
AIM
ESP

	x	y	z
x	12.328	-0.665	0.000
y	-0.665	7.189	0.000
z	0.000	0.000	4.429

<r²>	132.260
(<r²>)^1/2	11.500

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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