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	hartrees
Energy at 0K	-193.919226
Energy at 298.15K	-193.923621
Nuclear repulsion energy	139.623160

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3432	3406	56.13
2	A'	3098	3074	46.67
3	A'	3074	3050	2.67
4	A'	3058	3035	5.19
5	A'	2950	2928	30.68
6	A'	2136	2120	0.85
7	A'	1631	1619	4.70
8	A'	1489	1478	8.75
9	A'	1425	1414	6.04
10	A'	1413	1402	6.05
11	A'	1271	1261	0.20
12	A'	1117	1109	1.07
13	A'	969	961	21.86
14	A'	882	876	1.84
15	A'	661	656	2.43
16	A'	626	621	54.36
17	A'	367	365	5.03
18	A'	158	157	0.17
19	A"	2993	2971	27.80
20	A"	1492	1481	8.19
21	A"	1062	1054	0.01
22	A"	967	960	0.78
23	A"	753	747	27.08
24	A"	561	557	69.24
25	A"	504	500	3.87
26	A"	279	277	0.52
27	A"	136	135	0.76

Atom	x (Å)	y (Å)	z (Å)
H1	3.211	-0.903	0.000
C2	2.284	-0.367	0.000
C3	1.217	0.240	0.000
H4	0.107	2.080	0.000
C5	0.000	0.989	0.000
H6	-2.100	1.159	0.000
C7	-1.256	0.459	0.000
H8	-0.693	-1.638	0.000
H9	-2.206	-1.277	0.886
H10	-2.206	-1.277	-0.886
C11	-1.598	-1.011	0.000

	H1	C2	C3	H4	C5	H6	C7	H8	H9	H10	C11
H1		1.0705	2.2981	4.3051	3.7270	5.6972	4.6697	3.9724	5.5014	5.5014	4.8104
C2	1.0705		1.2277	3.2756	2.6566	4.6424	3.6352	3.2371	4.6663	4.6663	3.9357
C3	2.2981	1.2277		2.1494	1.4293	3.4421	2.4825	2.6782	3.8473	3.8473	3.0807
H4	4.3051	3.2756	2.1494		1.0966	2.3919	2.1179	3.8030	4.1721	4.1721	3.5306
C5	3.7270	2.6566	1.4293	1.0966		2.1069	1.3628	2.7164	3.2841	3.2841	2.5602
H6	5.6972	4.6424	3.4421	2.3919	2.1069		1.0966	3.1305	2.5942	2.5942	2.2272
C7	4.6697	3.6352	2.4825	2.1179	1.3628	1.0966		2.1709	2.1685	2.1685	1.5096
H8	3.9724	3.2371	2.6782	3.8030	2.7164	3.1305	2.1709		1.7899	1.7899	1.1009
H9	5.5014	4.6663	3.8473	4.1721	3.2841	2.5942	2.1685	1.7899		1.7724	1.1068
H10	5.5014	4.6663	3.8473	4.1721	3.2841	2.5942	2.1685	1.7899	1.7724		1.1068
C11	4.8104	3.9357	3.0807	3.5306	2.5602	2.2272	1.5096	1.1009	1.1068	1.1068

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	179.565	C2	C3	C5	177.999
C3	C5	H4	116.005	C3	C5	C7	125.503
H4	C5	C7	118.492	C5	C7	H6	117.475
C5	C7	C11	125.995	H6	C7	C11	116.529
C7	C11	H8	111.568	C7	C11	H9	111.011
C7	C11	H10	111.011	H8	C11	H9	108.335
H8	C11	H10	108.335	H9	C11	H10	106.386

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

using model chemistry: BLYP/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	0.194
2	C	-0.425
3	C	0.149
4	H	0.129
5	C	-0.123
6	H	0.099
7	C	-0.023
8	H	0.145
9	H	0.137
10	H	0.137
11	C	-0.419

	x	y	z	Total
	-0.714	-0.185	0.000	0.737
CHELPG
AIM
ESP

<r²>	136.338
(<r²>)^1/2	11.676

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

using model chemistry: BLYP/6-31G

States and conformations

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