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	hartrees
Energy at 0K	-193.940543
Energy at 298.15K	-193.944819
HF Energy	-193.940543
Nuclear repulsion energy	140.459286

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3436	3377	66.40
2	A'	3119	3066	35.65
3	A'	3100	3047	1.56
4	A'	3083	3030	4.04
5	A'	2973	2922	29.40
6	A'	2140	2104	8.53
7	A'	1637	1608	6.68
8	A'	1456	1431	11.38
9	A'	1401	1377	7.28
10	A'	1368	1345	6.38
11	A'	1239	1218	0.07
12	A'	1098	1079	0.15
13	A'	960	943	21.18
14	A'	890	875	4.13
15	A'	650	639	6.27
16	A'	596	586	54.81
17	A'	364	358	5.85
18	A'	153	151	0.41
19	A"	3025	2973	18.83
20	A"	1457	1432	7.84
21	A"	1032	1014	1.24
22	A"	946	929	0.61
23	A"	728	715	25.11
24	A"	544	535	83.50
25	A"	490	482	2.90
26	A"	271	266	1.54
27	A"	118	116	0.92

Atom	x (Å)	y (Å)	z (Å)
H1	3.178	-0.932	0.000
C2	2.260	-0.383	0.000
C3	1.205	0.236	0.000
H4	0.114	2.080	0.000
C5	0.000	0.993	0.000
H6	-2.089	1.159	0.000
C7	-1.248	0.461	0.000
H8	-0.673	-1.619	0.000
H9	-2.183	-1.263	0.883
H10	-2.183	-1.263	-0.883
C11	-1.578	-1.000	0.000

	H1	C2	C3	H4	C5	H6	C7	H8	H9	H10	C11
H1		1.0694	2.2923	4.2961	3.7153	5.6669	4.6399	3.9119	5.4427	5.4427	4.7567
C2	1.0694		1.2229	3.2665	2.6459	4.6145	3.6081	3.1830	4.6140	4.6140	3.8876
C3	2.2923	1.2229		2.1424	1.4233	3.4215	2.4637	2.6404	3.8084	3.8084	3.0460
H4	4.2961	3.2665	2.1424		1.0927	2.3880	2.1151	3.7817	4.1501	4.1501	3.5144
C5	3.7153	2.6459	1.4233	1.0927		2.0959	1.3564	2.6975	3.2603	3.2603	2.5425
H6	5.6669	4.6145	3.4215	2.3880	2.0959		1.0929	3.1182	2.5789	2.5789	2.2189
C7	4.6399	3.6081	2.4637	2.1151	1.3564	1.0929		2.1585	2.1505	2.1505	1.4986
H8	3.9119	3.1830	2.6404	3.7817	2.6975	3.1182	2.1585		1.7846	1.7846	1.0964
H9	5.4427	4.6140	3.8084	4.1501	3.2603	2.5789	2.1505	1.7846		1.7658	1.1015
H10	5.4427	4.6140	3.8084	4.1501	3.2603	2.5789	2.1505	1.7846	1.7658		1.1015
C11	4.7567	3.8876	3.0460	3.5144	2.5425	2.2189	1.4986	1.0964	1.1015	1.1015

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	179.246	C2	C3	C5	179.326
C3	C5	H4	116.041	C3	C5	C7	124.736
H4	C5	C7	119.224	C5	C7	H6	117.273
C5	C7	C11	125.919	H6	C7	C11	116.807
C7	C11	H8	111.579	C7	C11	H9	110.705
C7	C11	H10	110.705	H8	C11	H9	108.538
H8	C11	H10	108.538	H9	C11	H10	106.611

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

using model chemistry: B97D3/6-31+G**

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	0.208
2	C	-0.147
3	C	0.374
4	H	0.159
5	C	-0.529
6	H	0.142
7	C	0.027
8	H	0.177
9	H	0.166
10	H	0.166
11	C	-0.743

	x	y	z	Total
	-0.889	-0.242	0.000	0.921
CHELPG
AIM
ESP

	x	y	z
x	13.999	-0.802	0.000
y	-0.802	8.064	0.000
z	0.000	0.000	5.644

<r²>	134.882
(<r²>)^1/2	11.614

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

using model chemistry: B97D3/6-31+G**

States and conformations

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