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	hartrees
Energy at 0K	-193.839954
Energy at 298.15K	-193.844384
HF Energy	-193.839954
Nuclear repulsion energy	138.134481

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3500	3342	88.11
2	A'	3191	3047	17.33
3	A'	3172	3028	6.77
4	A'	3148	3006	12.22
5	A'	3049	2911	26.42
6	A'	2224	2123	12.27
7	A'	1723	1645	6.65
8	A'	1489	1421	16.44
9	A'	1415	1351	2.02
10	A'	1328	1268	1.87
11	A'	1311	1252	2.26
12	A'	1140	1088	0.00
13	A'	1066	1018	12.25
14	A'	918	877	9.12
15	A'	669	639	59.03
16	A'	548	523	3.95
17	A'	395	377	2.38
18	A'	174	166	1.80
19	A"	3111	2970	11.72
20	A"	1477	1410	9.99
21	A"	1063	1015	0.51
22	A"	985	941	49.14
23	A"	819	782	0.17
24	A"	618	590	68.16
25	A"	474	453	1.16
26	A"	203	194	0.06
27	A"	172	164	3.96

Atom	x (Å)	y (Å)	z (Å)
C1	-2.250	-0.524	0.000
H2	-2.659	-1.019	0.883
H3	-2.659	-1.019	-0.883
H4	-2.579	0.518	0.000
C5	-0.785	-0.597	0.000
H6	-0.329	-1.536	0.000
C7	0.000	0.501	0.000
H8	-0.464	1.440	0.000
C9	1.342	0.436	0.000
C10	2.549	0.393	0.000
H11	3.561	0.359	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.0918	1.0918	1.0922	1.4668	2.1717	2.4728	2.6547	3.7179	4.8861	5.8776
H2	1.0918		1.7663	1.7742	2.1137	2.5446	3.1875	3.4122	4.3473	5.4676	6.4311
H3	1.0918	1.7663		1.7742	2.1137	2.5446	3.1875	3.4122	4.3473	5.4676	6.4311
H4	1.0922	1.7742	1.7742		2.1117	3.0466	2.5790	2.3070	3.9216	5.1295	6.1416
C5	1.4668	2.1137	2.1137	2.1117		1.0445	1.3500	2.0623	2.3644	3.4782	4.4499
H6	2.1717	2.5446	2.5446	3.0466	1.0445		2.0641	2.9799	2.5846	3.4650	4.3270
C7	2.4728	3.1875	3.1875	2.5790	1.3500	2.0641		1.0478	1.3433	2.5513	3.5634
H8	2.6547	3.4122	3.4122	2.3070	2.0623	2.9799	1.0478		2.0669	3.1903	4.1678
C9	3.7179	4.3473	4.3473	3.9216	2.3644	2.5846	1.3433	2.0669		1.2080	2.2202
C10	4.8861	5.4676	5.4676	5.1295	3.4782	3.4650	2.5513	3.1903	1.2080		1.0122
H11	5.8776	6.4311	6.4311	6.1416	4.4499	4.3270	3.5634	4.1678	2.2202	1.0122

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	118.752	C1	C5	C7	122.720
H2	C1	H3	107.983	H2	C1	H4	108.655
H2	C1	C5	110.555	H3	C1	H4	108.655
H3	C1	C5	110.555	H4	C1	C5	110.367
C5	C7	H8	118.111	C5	C7	C9	122.770
H6	C5	C7	118.528	C7	C9	C10	179.213
H8	C7	C9	119.119	C9	C10	H11	179.902

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

using model chemistry: HSEh1PBE/6-31+G**

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	-0.687
2	H	0.181
3	H	0.181
4	H	0.174
5	C	0.023
6	H	0.169
7	C	-0.094
8	H	0.173
9	C	-0.025
10	C	-0.331
11	H	0.236

	x	y	z	Total
	-1.111	-0.360	0.000	1.168
CHELPG
AIM
ESP

	x	y	z
x	14.661	1.740	0.000
y	1.740	7.177	0.000
z	0.000	0.000	5.423

<r²>	159.063
(<r²>)^1/2	12.612

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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