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	hartrees
Energy at 0K	-191.680130
Energy at 298.15K	-191.685135
Nuclear repulsion energy	142.128668

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3660	3304	72.35
2	A'	3354	3027	21.74
3	A'	3328	3004	4.51
4	A'	3292	2971	4.02
5	A'	3191	2880	20.45
6	A'	2395	2162	2.08
7	A'	1842	1663	5.42
8	A'	1654	1493	9.63
9	A'	1582	1428	6.24
10	A'	1567	1414	5.51
11	A'	1401	1265	0.20
12	A'	1236	1115	1.52
13	A'	1022	923	21.03
14	A'	929	839	1.61
15	A'	905	817	52.61
16	A'	730	659	3.14
17	A'	427	385	11.03
18	A'	185	167	0.70
19	A"	3232	2917	21.39
20	A"	1660	1499	10.66
21	A"	1218	1099	0.01
22	A"	1135	1025	1.65
23	A"	902	814	89.44
24	A"	848	765	4.87
25	A"	577	521	28.78
26	A"	309	279	3.95
27	A"	137	123	0.55

Atom	x (Å)	y (Å)	z (Å)
H1	3.116	-0.953	0.000
C2	2.219	-0.405	0.000
C3	1.204	0.216	0.000
H4	0.135	2.056	0.000
C5	0.000	0.991	0.000
H6	-2.053	1.161	0.000
C7	-1.221	0.481	0.000
H8	-0.679	-1.598	0.000
H9	-2.161	-1.229	0.876
H10	-2.161	-1.229	-0.876
C11	-1.568	-0.984	0.000

	H1	C2	C3	H4	C5	H6	C7	H8	H9	H10	C11
H1		1.0507	2.2413	4.2354	3.6725	5.5840	4.5674	3.8488	5.3563	5.3563	4.6836
C2	1.0507		1.1907	3.2252	2.6219	4.5498	3.5522	3.1336	4.5424	4.5424	3.8308
C3	2.2413	1.1907		2.1276	1.4314	3.3905	2.4388	2.6144	3.7655	3.7655	3.0201
H4	4.2354	3.2252	2.1276		1.0737	2.3636	2.0787	3.7440	4.1032	4.1032	3.4847
C5	3.6725	2.6219	1.4314	1.0737		2.0596	1.3233	2.6769	3.2201	3.2201	2.5217
H6	5.5840	4.5498	3.3905	2.3636	2.0596		1.0747	3.0828	2.5486	2.5486	2.1995
C7	4.5674	3.5522	2.4388	2.0787	1.3233	1.0747		2.1486	2.1392	2.1392	1.5053
H8	3.8488	3.1336	2.6144	3.7440	2.6769	3.0828	2.1486		1.7611	1.7611	1.0807
H9	5.3563	4.5424	3.7655	4.1032	3.2201	2.5486	2.1392	1.7611		1.7515	1.0860
H10	5.3563	4.5424	3.7655	4.1032	3.2201	2.5486	2.1392	1.7611	1.7515		1.0860
C11	4.6836	3.8308	3.0201	3.4847	2.5217	2.1995	1.5053	1.0807	1.0860	1.0860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	179.937	C2	C3	C5	178.702
C3	C5	H4	115.540	C3	C5	C7	124.539
H4	C5	C7	119.921	C5	C7	H6	118.010
C5	C7	C11	126.013	H6	C7	C11	115.977
C7	C11	H8	111.312	C7	C11	H9	110.235
C7	C11	H10	110.235	H8	C11	H9	108.735
H8	C11	H10	108.735	H9	C11	H10	107.489

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

using model chemistry: HF/3-21G*

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	CHELPG
1	H	0.338	0.312
2	C	-0.395	-0.502
3	C	-0.112	0.206
4	H	0.257	0.168
5	C	-0.179	-0.311
6	H	0.232	0.112
7	C	-0.182	-0.080
8	H	0.241	0.022
9	H	0.221	0.005
10	H	0.221	0.005
11	C	-0.641	0.064

	x	y	z	Total
	-0.812	-0.159	0.000	0.827
CHELPG	-0.680	-0.138	0.000	0.694
AIM
ESP

	x	y	z
x	10.966	-0.680	0.000
y	-0.680	5.807	0.000
z	0.000	0.000	2.957

<r²>	131.986
(<r²>)^1/2	11.488

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

using model chemistry: HF/3-21G*

States and conformations

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