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	hartrees
Energy at 0K	-193.996373
Energy at 298.15K	-194.000927
HF Energy	-193.996373
Nuclear repulsion energy	141.198332

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3492	3326	74.78
2	A'	3217	3065	20.57
3	A'	3197	3045	3.50
4	A'	3158	3008	5.20
5	A'	3051	2907	21.66
6	A'	2240	2134	7.58
7	A'	1729	1647	7.40
8	A'	1489	1419	11.41
9	A'	1442	1374	7.68
10	A'	1404	1338	6.68
11	A'	1277	1216	0.11
12	A'	1132	1078	0.12
13	A'	979	932	20.23
14	A'	916	873	2.16
15	A'	681	649	57.23
16	A'	666	634	4.00
17	A'	390	372	8.77
18	A'	166	158	0.65
19	A"	3116	2968	14.55
20	A"	1496	1425	9.59
21	A"	1074	1023	1.34
22	A"	997	950	0.65
23	A"	762	726	34.12
24	A"	647	616	62.54
25	A"	520	496	20.96
26	A"	287	274	2.94
27	A"	118	112	0.90

Atom	x (Å)	y (Å)	z (Å)
H1	3.112	-1.003	0.000
C2	2.220	-0.418	0.000
C3	1.206	0.238	0.000
H4	0.117	2.083	0.000
C5	0.000	1.003	0.000
H6	-2.071	1.165	0.000
C7	-1.232	0.472	0.000
H8	-0.656	-1.602	0.000
H9	-2.157	-1.246	0.881
H10	-2.157	-1.246	-0.881
C11	-1.559	-0.987	0.000

	H1	C2	C3	H4	C5	H6	C7	H8	H9	H10	C11
H1		1.0666	2.2744	4.3010	3.7026	5.6184	4.5880	3.8148	5.3477	5.3477	4.6706
C2	1.0666		1.2078	3.2683	2.6360	4.5741	3.5655	3.1100	4.5413	4.5413	3.8215
C3	2.2744	1.2078		2.1428	1.4282	3.4060	2.4497	2.6177	3.7805	3.7805	3.0243
H4	4.3010	3.2683	2.1428		1.0868	2.3729	2.1013	3.7654	4.1273	4.1273	3.4979
C5	3.7026	2.6360	1.4282	1.0868		2.0775	1.3416	2.6861	3.2386	3.2386	2.5278
H6	5.6184	4.5741	3.4060	2.3729	2.0775		1.0879	3.1080	2.5687	2.5687	2.2123
C7	4.5880	3.5655	2.4497	2.1013	1.3416	1.0879		2.1529	2.1413	2.1413	1.4955
H8	3.8148	3.1100	2.6177	3.7654	2.6861	3.1080	2.1529		1.7766	1.7766	1.0925
H9	5.3477	4.5413	3.7805	4.1273	3.2386	2.5687	2.1413	1.7766		1.7610	1.0958
H10	5.3477	4.5413	3.7805	4.1273	3.2386	2.5687	2.1413	1.7766	1.7610		1.0958
C11	4.6706	3.8215	3.0243	3.4979	2.5278	2.2123	1.4955	1.0925	1.0958	1.0958

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	179.636	C2	C3	C5	179.459
C3	C5	H4	116.203	C3	C5	C7	124.332
H4	C5	C7	119.465	C5	C7	H6	117.159
C5	C7	C11	125.902	H6	C7	C11	116.939
C7	C11	H8	111.639	C7	C11	H9	110.500
C7	C11	H10	110.500	H8	C11	H9	108.560
H8	C11	H10	108.560	H9	C11	H10	106.935

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

using model chemistry: wB97X-D/cc-pVDZ

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	0.245
2	C	0.090
3	C	-0.006
4	H	0.178
5	C	-0.443
6	H	0.155
7	C	-0.034
8	H	0.179
9	H	0.171
10	H	0.171
11	C	-0.706

	x	y	z	Total
	-0.901	-0.230	0.000	0.930
CHELPG
AIM
ESP

	x	y	z
x	12.974	-0.716	0.000
y	-0.716	7.619	0.000
z	0.000	0.000	5.458

<r²>	133.267
(<r²>)^1/2	11.544

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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