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	hartrees
Energy at 0K	-192.796523
Energy at 298.15K	-192.801441
Nuclear repulsion energy	141.875054

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3623	3291	76.23
2	A'	3330	3026	21.29
3	A'	3299	2997	14.29
4	A'	3266	2967	7.99
5	A'	3162	2872	31.11
6	A'	2375	2158	4.79
7	A'	1843	1675	8.96
8	A'	1600	1454	9.13
9	A'	1553	1411	1.53
10	A'	1511	1373	7.18
11	A'	1361	1236	0.50
12	A'	1209	1098	0.13
13	A'	1022	928	16.78
14	A'	944	857	1.07
15	A'	825	749	44.49
16	A'	705	640	3.02
17	A'	413	375	9.83
18	A'	177	161	0.53
19	A"	3206	2913	31.90
20	A"	1603	1456	7.53
21	A"	1175	1068	1.79
22	A"	1096	996	2.19
23	A"	829	753	42.11
24	A"	791	719	32.60
25	A"	554	503	18.35
26	A"	304	277	4.03
27	A"	148	134	0.59

Atom	x (Å)	y (Å)	z (Å)
H1	3.144	-0.929	0.000
C2	2.236	-0.390	0.000
C3	1.215	0.213	0.000
H4	0.129	2.051	0.000
C5	0.000	0.983	0.000
H6	-2.045	1.167	0.000
C7	-1.221	0.471	0.000
H8	-0.711	-1.618	0.000
H9	-2.188	-1.217	0.875
H10	-2.188	-1.217	-0.875
C11	-1.587	-0.982	0.000

	H1	C2	C3	H4	C5	H6	C7	H8	H9	H10	C11
H1		1.0551	2.2413	4.2389	3.6794	5.5959	4.5841	3.9162	5.4104	5.4104	4.7309
C2	1.0551		1.1861	3.2251	2.6243	4.5557	3.5634	3.1931	4.5849	4.5849	3.8687
C3	2.2413	1.1861		2.1349	1.4385	3.3967	2.4501	2.6576	3.7934	3.7934	3.0462
H4	4.2389	3.2251	2.1349		1.0757	2.3465	2.0781	3.7637	4.1003	4.1003	3.4847
C5	3.6794	2.6243	1.4385	1.0757		2.0532	1.3243	2.6963	3.2238	3.2238	2.5259
H6	5.5959	4.5557	3.3967	2.3465	2.0532		1.0782	3.0876	2.5438	2.5438	2.1975
C7	4.5841	3.5634	2.4501	2.0781	1.3243	1.0782		2.1502	2.1331	2.1331	1.4986
H8	3.9162	3.1931	2.6576	3.7637	2.6963	3.0876	2.1502		1.7621	1.7621	1.0818
H9	5.4104	4.5849	3.7934	4.1003	3.2238	2.5438	2.1331	1.7621		1.7499	1.0871
H10	5.4104	4.5849	3.7934	4.1003	3.2238	2.5438	2.1331	1.7621	1.7499		1.0871
C11	4.7309	3.8687	3.0462	3.4847	2.5259	2.1975	1.4986	1.0818	1.0871	1.0871

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	179.887	C2	C3	C5	178.209
C3	C5	H4	115.486	C3	C5	C7	124.899
H4	C5	C7	119.615	C5	C7	H6	117.064
C5	C7	C11	126.854	H6	C7	C11	116.082
C7	C11	H8	111.863	C7	C11	H9	110.153
C7	C11	H10	110.153	H8	C11	H9	108.675
H8	C11	H10	108.675	H9	C11	H10	107.189

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

using model chemistry: HF/6-311G**

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	0.116
2	C	-0.153
3	C	0.008
4	H	0.122
5	C	-0.188
6	H	0.106
7	C	-0.125
8	H	0.118
9	H	0.104
10	H	0.104
11	C	-0.213

	x	y	z	Total
	-0.893	-0.175	0.000	0.910
CHELPG
AIM
ESP

	x	y	z
x	11.956	-0.495	0.000
y	-0.495	6.745	0.000
z	0.000	0.000	4.344

<r²>	133.059
(<r²>)^1/2	11.535

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

using model chemistry: HF/6-311G**

States and conformations

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