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	hartrees
Energy at 0K	-193.819588
Energy at 298.15K	-193.823888
HF Energy	-193.607221
Nuclear repulsion energy	137.888613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3514	3335	63.88
2	A'	3202	3039	21.21
3	A'	3185	3023	8.75
4	A'	3158	2998	14.09
5	A'	3069	2913	26.70
6	A'	2192	2081	0.42
7	A'	1721	1633	2.36
8	A'	1539	1461	9.84
9	A'	1461	1387	1.44
10	A'	1356	1287	2.46
11	A'	1340	1272	1.56
12	A'	1154	1095	0.67
13	A'	1063	1009	9.73
14	A'	931	883	5.77
15	A'	615	583	46.25
16	A'	543	515	0.37
17	A'	392	372	1.39
18	A'	172	164	0.87
19	A"	3125	2966	19.66
20	A"	1527	1450	6.66
21	A"	1089	1034	0.09
22	A"	1001	950	33.57
23	A"	811	770	0.41
24	A"	540	513	44.54
25	A"	439	417	5.47
26	A"	202	192	0.17
27	A"	170	161	1.55

Atom	x (Å)	y (Å)	z (Å)
C1	-2.253	-0.525	0.000
H2	-2.662	-1.019	0.883
H3	-2.662	-1.019	-0.883
H4	-2.581	0.516	0.000
C5	-0.785	-0.597	0.000
H6	-0.329	-1.535	0.000
C7	0.000	0.502	0.000
H8	-0.466	1.440	0.000
C9	1.343	0.437	0.000
C10	2.551	0.393	0.000
H11	3.561	0.357	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.0913	1.0913	1.0919	1.4697	2.1732	2.4760	2.6556	3.7223	4.8911	5.8807
H2	1.0913		1.7652	1.7729	2.1172	2.5479	3.1911	3.4130	4.3524	5.4732	6.4350
H3	1.0913	1.7652		1.7729	2.1172	2.5479	3.1911	3.4130	4.3524	5.4732	6.4350
H4	1.0919	1.7729	1.7729		2.1136	3.0469	2.5815	2.3081	3.9253	5.1343	6.1449
C5	1.4697	2.1172	2.1172	2.1136		1.0432	1.3508	2.0614	2.3658	3.4799	4.4497
H6	2.1732	2.5479	2.5479	3.0469	1.0432		2.0639	2.9779	2.5854	3.4658	4.3259
C7	2.4760	3.1911	3.1911	2.5815	1.3508	2.0639		1.0466	1.3446	2.5537	3.5643
H8	2.6556	3.4130	3.4130	2.3081	2.0614	2.9779	1.0466		2.0682	3.1938	4.1703
C9	3.7223	4.3524	4.3524	3.9253	2.3658	2.5854	1.3446	2.0682		1.2092	2.2198
C10	4.8911	5.4732	5.4732	5.1343	3.4799	3.4658	2.5537	3.1938	1.2092		1.0106
H11	5.8807	6.4350	6.4350	6.1449	4.4497	4.3259	3.5643	4.1703	2.2198	1.0106

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	118.740	C1	C5	C7	122.713
H2	C1	H3	107.946	H2	C1	H4	108.596
H2	C1	C5	110.652	H3	C1	H4	108.596
H3	C1	C5	110.652	H4	C1	C5	110.324
C5	C7	H8	118.037	C5	C7	C9	122.734
H6	C5	C7	118.548	C7	C9	C10	179.312
H8	C7	C9	119.229	C9	C10	H11	179.920

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

using model chemistry: B2PLYP/6-31G*

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	-0.505
2	H	0.171
3	H	0.171
4	H	0.167
5	C	-0.092
6	H	0.169
7	C	-0.234
8	H	0.177
9	C	0.228
10	C	-0.486
11	H	0.234

	x	y	z
x	12.848	1.507	0.000
y	1.507	5.993	0.000
z	0.000	0.000	3.660

<r²>	159.214
(<r²>)^1/2	12.618

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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