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	hartrees
Energy at 0K	-192.824920
Energy at 298.15K	-192.829732
HF Energy	-192.824920
Nuclear repulsion energy	139.183982

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3619	3280	85.26
2	A'	3311	3001	19.23
3	A'	3303	2994	4.87
4	A'	3237	2934	21.45
5	A'	3158	2862	34.79
6	A'	2374	2152	15.01
7	A'	1848	1675	8.62
8	A'	1605	1454	11.78
9	A'	1538	1394	2.35
10	A'	1439	1304	3.64
11	A'	1422	1289	1.94
12	A'	1212	1098	0.36
13	A'	1085	983	8.81
14	A'	970	880	4.40
15	A'	821	744	47.38
16	A'	585	530	8.02
17	A'	422	383	3.44
18	A'	189	172	1.95
19	A"	3202	2902	25.12
20	A"	1596	1446	6.82
21	A"	1179	1068	3.84
22	A"	1088	986	44.45
23	A"	908	823	0.09
24	A"	783	710	54.94
25	A"	503	456	4.40
26	A"	216	196	0.05
27	A"	185	168	3.68

Atom	x (Å)	y (Å)	z (Å)
C1	-2.318	-0.422	0.000
H2	-2.741	-0.909	0.872
H3	-2.741	-0.909	-0.872
H4	-2.635	0.612	0.000
C5	-0.829	-0.542	0.000
H6	-0.416	-1.535	0.000
C7	0.000	0.482	0.000
H8	-0.386	1.485	0.000
C9	1.425	0.346	0.000
C10	2.600	0.287	0.000
H11	3.651	0.346	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.0847	1.0847	1.0816	1.4940	2.2036	2.4879	2.7137	3.8203	4.9686	6.0183
H2	1.0847		1.7439	1.7569	2.1333	2.5605	3.1950	3.4687	4.4368	5.5420	6.5721
H3	1.0847	1.7439		1.7569	2.1333	2.5605	3.1950	3.4687	4.4368	5.5420	6.5721
H4	1.0816	1.7569	1.7569		2.1435	3.0876	2.6380	2.4115	4.0681	5.2448	6.2916
C5	1.4940	2.1333	2.1333	2.1435		1.0750	1.3176	2.0741	2.4219	3.5274	4.5671
H6	2.2036	2.5605	2.5605	3.0876	1.0750		2.0594	3.0192	2.6312	3.5232	4.4809
C7	2.4879	3.1950	3.1950	2.6380	1.3176	2.0594		1.0740	1.4311	2.6072	3.6537
H8	2.7137	3.4687	3.4687	2.4115	2.0741	3.0192	1.0740		2.1393	3.2175	4.1951
C9	3.8203	4.4368	4.4368	4.0681	2.4219	2.6312	1.4311	2.1393		1.1768	2.2266
C10	4.9686	5.5420	5.5420	5.2448	3.5274	3.5232	2.6072	3.2175	1.1768		1.0530
H11	6.0183	6.5721	6.5721	6.2916	4.5671	4.4809	3.6537	4.1951	2.2266	1.0530

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	117.194	C1	C5	C7	124.357
H2	C1	H3	106.998	H2	C1	H4	108.381
H2	C1	C5	110.636	H3	C1	H4	108.381
H3	C1	C5	110.636	H4	C1	C5	111.654
C5	C7	H8	119.938	C5	C7	C9	123.498
H6	C5	C7	118.448	C7	C9	C10	177.394
H8	C7	C9	116.564	C9	C10	H11	173.908

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

using model chemistry: HF/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	C	-0.147
2	H	0.068
3	H	0.068
4	H	0.062
5	C	0.015
6	H	0.071
7	C	-0.325
8	H	0.067
9	C	-0.136
10	C	0.067
11	H	0.190

	x	y	z	Total
	-1.133	-0.357	0.000	1.188
CHELPG
AIM
ESP

	x	y	z
x	13.302	1.538	0.000
y	1.538	7.162	0.000
z	0.000	0.000	5.554

<r²>	157.461
(<r²>)^1/2	12.548

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

using model chemistry: HF/Def2TZVPP

States and conformations

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