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	hartrees
Energy at 0K	-193.862006
Energy at 298.15K	-193.866342
HF Energy	-193.862006
Nuclear repulsion energy	140.918116

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3404	3363	72.73
2	A'	3094	3056	20.29
3	A'	3074	3037	0.33
4	A'	3056	3019	2.50
5	A'	2957	2921	17.33
6	A'	2129	2103	6.54
7	A'	1628	1608	6.46
8	A'	1427	1409	11.32
9	A'	1381	1364	8.07
10	A'	1344	1328	6.95
11	A'	1223	1209	0.11
12	A'	1087	1074	0.03
13	A'	954	942	20.38
14	A'	893	883	5.14
15	A'	646	638	8.62
16	A'	629	622	38.84
17	A'	361	356	7.08
18	A'	151	149	0.32
19	A"	3003	2967	11.10
20	A"	1426	1409	6.96
21	A"	1018	1006	0.79
22	A"	945	933	0.60
23	A"	723	714	21.06
24	A"	583	576	51.71
25	A"	492	486	12.33
26	A"	269	265	2.16
27	A"	135	134	0.92

Atom	x (Å)	y (Å)	z (Å)
H1	3.164	-0.937	0.000
C2	2.248	-0.384	0.000
C3	1.201	0.234	0.000
H4	0.117	2.077	0.000
C5	0.000	0.990	0.000
H6	-2.085	1.158	0.000
C7	-1.242	0.461	0.000
H8	-0.663	-1.612	0.000
H9	-2.175	-1.259	0.882
H10	-2.175	-1.259	-0.882
C11	-1.571	-0.996	0.000

	H1	C2	C3	H4	C5	H6	C7	H8	H9	H10	C11
H1		1.0701	2.2859	4.2863	3.7050	5.6516	4.6229	3.8868	5.4210	5.4210	4.7354
C2	1.0701		1.2157	3.2559	2.6349	4.5988	3.5909	3.1594	4.5935	4.5935	3.8669
C3	2.2859	1.2157		2.1384	1.4194	3.4133	2.4539	2.6241	3.7952	3.7952	3.0324
H4	4.2863	3.2559	2.1384		1.0929	2.3857	2.1115	3.7709	4.1419	4.1419	3.5054
C5	3.7050	2.6349	1.4194	1.0929		2.0915	1.3504	2.6858	3.2505	3.2505	2.5320
H6	5.6516	4.5988	3.4133	2.3857	2.0915		1.0934	3.1134	2.5739	2.5739	2.2138
C7	4.6229	3.5909	2.4539	2.1115	1.3504	1.0934		2.1524	2.1458	2.1458	1.4930
H8	3.8868	3.1594	2.6241	3.7709	2.6858	3.1134	2.1524		1.7854	1.7854	1.0970
H9	5.4210	4.5935	3.7952	4.1419	3.2505	2.5739	2.1458	1.7854		1.7646	1.1011
H10	5.4210	4.5935	3.7952	4.1419	3.2505	2.5739	2.1458	1.7854	1.7646		1.1011
C11	4.7354	3.8669	3.0324	3.5054	2.5320	2.2138	1.4930	1.0970	1.1011	1.1011

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	179.525	C2	C3	C5	178.398
C3	C5	H4	116.070	C3	C5	C7	124.722
H4	C5	C7	119.208	C5	C7	H6	117.321
C5	C7	C11	125.791	H6	C7	C11	116.888
C7	C11	H8	111.498	C7	C11	H9	110.711
C7	C11	H10	110.711	H8	C11	H9	108.630
H8	C11	H10	108.630	H9	C11	H10	106.499

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

using model chemistry: PBEPBE/Def2TZVPP

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	0.210
2	C	-0.001
3	C	-0.180
4	H	0.101
5	C	-0.225
6	H	0.100
7	C	-0.056
8	H	0.088
9	H	0.089
10	H	0.089
11	C	-0.216

	x	y	z	Total
	-0.859	-0.218	0.000	0.886
CHELPG
AIM
ESP

	x	y	z
x	13.935	-0.607	0.000
y	-0.607	8.295	0.000
z	0.000	0.000	5.796

<r²>	134.171
(<r²>)^1/2	11.583

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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