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	hartrees
Energy at 0K	-193.783798
Energy at 298.15K	-193.788078
Nuclear repulsion energy	140.375945

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3425	3368	62.66
2	A'	3107	3056	29.70
3	A'	3087	3036	1.11
4	A'	3076	3025	2.54
5	A'	2970	2921	20.77
6	A'	2150	2115	1.39
7	A'	1648	1621	6.25
8	A'	1461	1437	8.66
9	A'	1403	1380	6.29
10	A'	1368	1345	6.89
11	A'	1238	1217	0.16
12	A'	1101	1083	0.26
13	A'	965	949	21.63
14	A'	901	886	3.29
15	A'	649	639	3.16
16	A'	575	565	45.92
17	A'	365	359	4.12
18	A'	155	152	0.10
19	A"	3021	2971	15.91
20	A"	1462	1438	7.45
21	A"	1030	1013	0.10
22	A"	941	926	0.41
23	A"	732	720	21.77
24	A"	521	513	57.58
25	A"	475	467	7.28
26	A"	276	272	0.18
27	A"	152	150	0.83

Atom	x (Å)	y (Å)	z (Å)
H1	3.185	-0.929	0.000
C2	2.261	-0.381	0.000
C3	1.204	0.236	0.000
H4	0.112	2.083	0.000
C5	0.000	0.991	0.000
H6	-2.094	1.161	0.000
C7	-1.249	0.460	0.000
H8	-0.666	-1.618	0.000
H9	-2.185	-1.268	0.885
H10	-2.185	-1.268	-0.885
C11	-1.578	-1.000	0.000

	H1	C2	C3	H4	C5	H6	C7	H8	H9	H10	C11
H1		1.0738	2.2977	4.3026	3.7188	5.6772	4.6461	3.9122	5.4525	5.4525	4.7631
C2	1.0738		1.2238	3.2695	2.6450	4.6200	3.6095	3.1783	4.6193	4.6193	3.8887
C3	2.2977	1.2238		2.1458	1.4215	3.4254	2.4634	2.6340	3.8121	3.8121	3.0443
H4	4.3026	3.2695	2.1458		1.0979	2.3915	2.1183	3.7826	4.1584	4.1584	3.5160
C5	3.7188	2.6450	1.4215	1.0979		2.1007	1.3570	2.6931	3.2651	3.2651	2.5403
H6	5.6772	4.6200	3.4254	2.3915	2.1007		1.0976	3.1242	2.5867	2.5867	2.2212
C7	4.6461	3.6095	2.4634	2.1183	1.3570	1.0976		2.1586	2.1556	2.1556	1.4967
H8	3.9122	3.1783	2.6340	3.7826	2.6931	3.1242	2.1586		1.7923	1.7923	1.1015
H9	5.4525	4.6193	3.8121	4.1584	3.2651	2.5867	2.1556	1.7923		1.7708	1.1064
H10	5.4525	4.6193	3.8121	4.1584	3.2651	2.5867	2.1556	1.7923	1.7708		1.1064
C11	4.7631	3.8887	3.0443	3.5160	2.5403	2.2212	1.4967	1.1015	1.1064	1.1064

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	179.585	C2	C3	C5	178.193
C3	C5	H4	116.205	C3	C5	C7	124.886
H4	C5	C7	118.908	C5	C7	H6	117.317
C5	C7	C11	125.729	H6	C7	C11	116.953
C7	C11	H8	111.458	C7	C11	H9	110.921
C7	C11	H10	110.921	H8	C11	H9	108.528
H8	C11	H10	108.528	H9	C11	H10	106.304

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

using model chemistry: PBEPBEultrafine/6-31G*

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	0.196
2	C	-0.505
3	C	0.341
4	H	0.165
5	C	-0.271
6	H	0.144
7	C	-0.070
8	H	0.185
9	H	0.176
10	H	0.176
11	C	-0.538

	x	y	z	Total
	-0.722	-0.201	0.000	0.749
CHELPG
AIM
ESP

	x	y	z
x	12.546	-0.806	0.000
y	-0.806	6.871	0.000
z	0.000	0.000	3.742

<r²>	134.287
(<r²>)^1/2	11.588

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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