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	hartrees
Energy at 0K	-193.972185
Energy at 298.15K	-193.976462
Nuclear repulsion energy	140.364540

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3433	3415	66.42
2	A'	3083	3066	29.98
3	A'	3059	3042	1.65
4	A'	3047	3030	4.44
5	A'	2946	2929	23.71
6	A'	2141	2129	0.80
7	A'	1620	1611	5.65
8	A'	1444	1436	5.92
9	A'	1390	1383	5.07
10	A'	1360	1353	5.33
11	A'	1236	1230	0.00
12	A'	1089	1083	0.41
13	A'	951	946	17.86
14	A'	876	872	3.25
15	A'	648	644	3.04
16	A'	579	576	39.50
17	A'	361	359	4.10
18	A'	154	154	0.08
19	A"	2983	2967	18.65
20	A"	1445	1437	4.10
21	A"	1029	1023	0.46
22	A"	952	947	0.44
23	A"	738	734	12.83
24	A"	522	520	49.79
25	A"	471	469	4.71
26	A"	272	270	0.25
27	A"	143	142	0.59

Atom	x (Å)	y (Å)	z (Å)
H1	3.198	-0.888	0.000
C2	2.273	-0.356	0.000
C3	1.211	0.238	0.000
H4	0.110	2.070	0.000
C5	0.000	0.980	0.000
H6	-2.089	1.155	0.000
C7	-1.248	0.454	0.000
H8	-0.689	-1.637	0.000
H9	-2.201	-1.271	0.883
H10	-2.201	-1.271	-0.883
C11	-1.591	-1.009	0.000

	H1	C2	C3	H4	C5	H6	C7	H8	H9	H10	C11
H1		1.0670	2.2836	4.2759	3.7036	5.6675	4.6435	3.9582	5.4835	5.4835	4.7904
C2	1.0670		1.2167	3.2499	2.6367	4.6161	3.6127	3.2274	4.6511	4.6511	3.9193
C3	2.2836	1.2167		2.1375	1.4206	3.4248	2.4680	2.6690	3.8334	3.8334	3.0671
H4	4.2759	3.2499	2.1375		1.0951	2.3817	2.1102	3.7917	4.1568	4.1568	3.5178
C5	3.7036	2.6367	1.4206	1.0951		2.0961	1.3539	2.7062	3.2696	3.2696	2.5476
H6	5.6675	4.6161	3.4248	2.3817	2.0961		1.0946	3.1226	2.5836	2.5836	2.2203
C7	4.6435	3.6127	2.4680	2.1102	1.3539	1.0946		2.1643	2.1598	2.1598	1.5034
H8	3.9582	3.2274	2.6690	3.7917	2.7062	3.1226	2.1643		1.7885	1.7885	1.0988
H9	5.4835	4.6511	3.8334	4.1568	3.2696	2.5836	2.1598	1.7885		1.7665	1.1045
H10	5.4835	4.6511	3.8334	4.1568	3.2696	2.5836	2.1598	1.7885	1.7665		1.1045
C11	4.7904	3.9193	3.0671	3.5178	2.5476	2.2203	1.5034	1.0988	1.1045	1.1045

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	179.235	C2	C3	C5	177.664
C3	C5	H4	115.754	C3	C5	C7	125.620
H4	C5	C7	118.626	C5	C7	H6	117.368
C5	C7	C11	126.074	H6	C7	C11	116.558
C7	C11	H8	111.606	C7	C11	H9	110.895
C7	C11	H10	110.895	H8	C11	H9	108.527
H8	C11	H10	108.527	H9	C11	H10	106.198

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

using model chemistry: BLYP/6-31G(2df,p)

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	0.175
2	C	-0.442
3	C	0.334
4	H	0.089
5	C	-0.196
6	H	0.075
7	C	0.034
8	H	0.124
9	H	0.117
10	H	0.117
11	C	-0.427

	x	y	z	Total
	-0.693	-0.175	0.000	0.715
CHELPG
AIM
ESP

	x	y	z
x	12.808	-0.636	0.000
y	-0.636	7.213	0.000
z	0.000	0.000	4.323

<r²>	135.126
(<r²>)^1/2	11.624

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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