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	hartrees
Energy at 0K	-191.553102
Energy at 298.15K	-191.557122
Nuclear repulsion energy	138.652470

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3580	3312	135.95
2	A'	3379	3126	0.69
3	A'	3337	3087	3.93
4	A'	3307	3060	14.87
5	A'	3194	2955	0.74
6	A'	2267	2098	22.00
7	A'	1726	1597	3.78
8	A'	1619	1498	6.24
9	A'	1516	1403	2.95
10	A'	1460	1351	8.36
11	A'	1292	1196	0.58
12	A'	1152	1066	1.72
13	A'	993	919	12.18
14	A'	911	843	1.14
15	A'	682	631	13.46
16	A'	658	609	6.91
17	A'	359	332	2.66
18	A'	149	138	0.15
19	A"	3330	3081	0.91
20	A"	1620	1499	5.09
21	A"	1110	1027	0.58
22	A"	991	917	0.26
23	A"	750	694	13.06
24	A"	635	587	24.65
25	A"	492	455	2.96
26	A"	259	240	0.44
27	A"	131	121	0.24

Atom	x (Å)	y (Å)	z (Å)
H1	3.201	-0.970	0.000
C2	2.273	-0.405	0.000
C3	1.229	0.230	0.000
H4	0.127	2.115	0.000
C5	0.000	1.012	0.000
H6	-2.124	1.182	0.000
C7	-1.261	0.486	0.000
H8	-0.671	-1.623	0.000
H9	-2.200	-1.278	0.896
H10	-2.200	-1.278	-0.896
C11	-1.597	-1.015	0.000

	H1	C2	C3	H4	C5	H6	C7	H8	H9	H10	C11
H1		1.0868	2.3086	4.3556	3.7656	5.7443	4.6944	3.9264	5.4840	5.4840	4.7981
C2	1.0868		1.2217	3.3099	2.6788	4.6753	3.6453	3.1860	4.6455	4.6455	3.9178
C3	2.3086	1.2217		2.1840	1.4573	3.4862	2.5038	2.6532	3.8520	3.8520	3.0876
H4	4.3556	3.3099	2.1840		1.1101	2.4372	2.1407	3.8219	4.2113	4.2113	3.5731
C5	3.7656	2.6788	1.4573	1.1101		2.1312	1.3670	2.7190	3.3002	3.3002	2.5803
H6	5.7443	4.6753	3.4862	2.4372	2.1312		1.1088	3.1592	2.6196	2.6196	2.2593
C7	4.6944	3.6453	2.5038	2.1407	1.3670	1.1088		2.1898	2.1901	2.1901	1.5375
H8	3.9264	3.1860	2.6532	3.8219	2.7190	3.1592	2.1898		1.8060	1.8060	1.1078
H9	5.4840	4.6455	3.8520	4.2113	3.3002	2.6196	2.1901	1.8060		1.7921	1.1121
H10	5.4840	4.6455	3.8520	4.2113	3.3002	2.6196	2.1901	1.8060	1.7921		1.1121
C11	4.7981	3.9178	3.0876	3.5731	2.5803	2.2593	1.5375	1.1078	1.1121	1.1121

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	179.889	C2	C3	C5	178.776
C3	C5	H4	115.916	C3	C5	C7	124.855
H4	C5	C7	119.229	C5	C7	H6	118.450
C5	C7	C11	125.242	H6	C7	C11	116.308
C7	C11	H8	110.695	C7	C11	H9	110.467
C7	C11	H10	110.467	H8	C11	H9	108.885
H8	C11	H10	108.885	H9	C11	H10	107.357

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

using model chemistry: BLYP/STO-3G

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	0.113
2	C	-0.129
3	C	-0.043
4	H	0.089
5	C	-0.090
6	H	0.078
7	C	-0.053
8	H	0.088
9	H	0.083
10	H	0.083
11	C	-0.218

	x	y	z	Total
	-0.571	-0.210	0.000	0.608
CHELPG
AIM
ESP

	x	y	z
x	8.129	-0.791	0.000
y	-0.791	3.885	0.000
z	0.000	0.000	1.511

<r²>	135.914
(<r²>)^1/2	11.658

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

using model chemistry: BLYP/STO-3G

States and conformations

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