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	hartrees
Energy at 0K	-192.694829
Energy at 298.15K	-192.699648
Nuclear repulsion energy	138.037561

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3682	3313	79.17
2	A	3373	3035	43.80
3	A	3365	3028	2.64
4	A	3295	2966	31.41
5	A	3194	2875	52.57
6	A	2358	2122	12.80
7	A	1848	1663	5.18
8	A	1640	1476	17.83
9	A	1575	1417	3.77
10	A	1454	1308	2.71
11	A	1445	1301	0.22
12	A	1234	1110	1.53
13	A	1105	994	12.83
14	A	988	890	4.78
15	A	843	759	67.46
16	A	591	532	10.08
17	A	424	382	4.08
18	A	191	172	2.69
19	A	3263	2936	40.27
20	A	1631	1468	12.16
21	A	1207	1086	1.40
22	A	1112	1001	61.69
23	A	942	848	0.00
24	A	813	732	83.51
25	A	511	460	4.97
26	A	194	175	0.02
27	A	191	171	5.20

Atom	x (Å)	y (Å)	z (Å)
C1	-2.343	-0.433	0.000
H2	-2.764	-0.921	0.874
H3	-2.764	-0.921	-0.874
H4	-2.665	0.601	0.000
C5	-0.842	-0.549	0.000
H6	-0.436	-1.546	0.000
C7	0.000	0.490	0.000
H8	-0.385	1.494	0.000
C9	1.436	0.368	0.000
C10	2.637	0.300	0.000
H11	3.688	0.238	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.0855	1.0855	1.0828	1.5062	2.2077	2.5189	2.7477	3.8629	5.0341	6.0689
H2	1.0855		1.7482	1.7575	2.1441	2.5636	3.2241	3.5006	4.4788	5.6058	6.6134
H3	1.0855	1.7482		1.7575	2.1441	2.5636	3.2241	3.5006	4.4788	5.6058	6.6134
H4	1.0828	1.7575	1.7575		2.1553	3.0939	2.6668	2.4483	4.1066	5.3101	6.3632
C5	1.5062	2.1441	2.1441	2.1553		1.0758	1.3377	2.0938	2.4549	3.5809	4.5978
H6	2.2077	2.5636	2.5636	3.0939	1.0758		2.0827	3.0405	2.6771	3.5854	4.4940
C7	2.5189	3.2241	3.2241	2.6668	1.3377	2.0827		1.0750	1.4407	2.6439	3.6969
H8	2.7477	3.5006	3.5006	2.4483	2.0938	3.0405	1.0750		2.1408	3.2494	4.2627
C9	3.8629	4.4788	4.4788	4.1066	2.4549	2.6771	1.4407	2.1408		1.2034	2.2565
C10	5.0341	5.6058	5.6058	5.3101	3.5809	3.5854	2.6439	3.2494	1.2034		1.0531
H11	6.0689	6.6134	6.6134	6.3632	4.5978	4.4940	3.6969	4.2627	2.2565	1.0531

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.531	C1	C5	C7	124.576
H2	C1	H3	107.264	H2	C1	H4	108.287
H2	C1	C5	110.595	H3	C1	H4	108.287
H3	C1	C5	110.595	H4	C1	C5	111.666
C5	C7	H8	120.021	C5	C7	C9	124.106
H6	C5	C7	118.893	C7	C9	C10	178.338
H8	C7	C9	115.873	C9	C10	H11	179.823

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

using model chemistry: HF/LANL2DZ

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	-0.588
2	H	0.191
3	H	0.191
4	H	0.182
5	C	-0.071
6	H	0.201
7	C	-0.251
8	H	0.210
9	C	0.079
10	C	-0.405
11	H	0.260

	x	y	z	Total
	-1.145	-0.396	0.000	1.211
CHELPG
AIM
ESP

	x	y	z
x	12.430	1.811	0.000
y	1.811	6.210	0.000
z	0.000	0.000	3.944

<r²>	160.169
(<r²>)^1/2	12.656

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

using model chemistry: HF/LANL2DZ

States and conformations

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