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	hartrees
Energy at 0K	-193.945194
Energy at 298.15K	-193.949605
HF Energy	-193.680914
Nuclear repulsion energy	138.422597

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3487	3345	75.24
2	A'	3175	3046	17.10
3	A'	3159	3031	5.20
4	A'	3128	3001	13.21
5	A'	3042	2918	24.27
6	A'	2168	2080	3.94
7	A'	1695	1627	4.07
8	A'	1502	1441	12.27
9	A'	1424	1366	1.22
10	A'	1336	1282	1.57
11	A'	1321	1268	2.93
12	A'	1138	1092	0.10
13	A'	1048	1006	10.67
14	A'	916	879	6.80
15	A'	664	637	42.91
16	A'	542	520	2.94
17	A'	389	373	2.28
18	A'	170	163	1.42
19	A"	3093	2967	14.96
20	A"	1492	1431	6.85
21	A"	1075	1031	0.62
22	A"	994	954	39.51
23	A"	817	784	0.25
24	A"	615	590	48.54
25	A"	447	429	0.33
26	A"	203	195	0.07
27	A"	169	162	2.82

Atom	x (Å)	y (Å)	z (Å)
C1	-2.323	-0.444	0.000
H2	-2.751	-0.935	0.875
H3	-2.751	-0.935	-0.875
H4	-2.644	0.596	0.000
C5	-0.836	-0.559	0.000
H6	-0.417	-1.558	0.000
C7	0.000	0.486	0.000
H8	-0.405	1.491	0.000
C9	1.416	0.373	0.000
C10	2.623	0.316	0.000
H11	3.683	0.306	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.0914	1.0914	1.0885	1.4915	2.2080	2.5021	2.7245	3.8275	5.0045	6.0526
H2	1.0914		1.7509	1.7674	2.1390	2.5694	3.2177	3.4868	4.4546	5.5871	6.6107
H3	1.0914	1.7509		1.7674	2.1390	2.5694	3.2177	3.4868	4.4546	5.5871	6.6107
H4	1.0885	1.7674	1.7674		2.1455	3.0986	2.6464	2.4112	4.0666	5.2749	6.3336
C5	1.4915	2.1390	2.1390	2.1455		1.0835	1.3378	2.0949	2.4373	3.5683	4.6009
H6	2.2080	2.5694	2.5694	3.0986	1.0835		2.0856	3.0492	2.6621	3.5714	4.5035
C7	2.5021	3.2177	3.2177	2.6464	1.3378	2.0856		1.0842	1.4208	2.6289	3.6872
H8	2.7245	3.4868	3.4868	2.4112	2.0949	3.0492	1.0842		2.1376	3.2486	4.2564
C9	3.8275	4.4546	4.4546	4.0666	2.4373	2.6621	1.4208	2.1376		1.2084	2.2675
C10	5.0045	5.5871	5.5871	5.2749	3.5683	3.5714	2.6289	3.2486	1.2084		1.0595
H11	6.0526	6.6107	6.6107	6.3336	4.6009	4.5035	3.6872	4.2564	2.2675	1.0595

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	117.185	C1	C5	C7	124.253
H2	C1	H3	106.667	H2	C1	H4	108.349
H2	C1	C5	110.863	H3	C1	H4	108.349
H3	C1	C5	110.863	H4	C1	C5	111.575
C5	C7	H8	119.381	C5	C7	C9	124.108
H6	C5	C7	118.562	C7	C9	C10	178.110
H8	C7	C9	116.512	C9	C10	H11	177.863

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

using model chemistry: B2PLYP/cc-pVTZ

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	C	-0.271
2	H	0.103
3	H	0.103
4	H	0.099
5	C	-0.107
6	H	0.137
7	C	-0.136
8	H	0.141
9	C	0.033
10	C	-0.262
11	H	0.160

	x	y	z
x	14.059	1.545	0.000
y	1.545	7.145	0.000
z	0.000	0.000	5.208

<r²>	158.648
(<r²>)^1/2	12.596

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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