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	hartrees
Energy at 0K	-193.412552
Energy at 298.15K	-193.416802
HF Energy	-192.746125
Nuclear repulsion energy	137.697769

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3502	3315	51.11
2	A'	3195	3024	23.73
3	A'	3188	3018	3.91
4	A'	3157	2988	13.63
5	A'	3069	2905	22.25
6	A'	2242	2122	0.08
7	A'	1761	1667	0.25
8	A'	1546	1463	8.83
9	A'	1472	1393	1.74
10	A'	1366	1293	1.54
11	A'	1352	1279	1.28
12	A'	1163	1100	0.35
13	A'	1067	1010	7.59
14	A'	937	887	5.03
15	A'	609	576	47.83
16	A'	546	517	0.41
17	A'	391	370	1.36
18	A'	173	164	0.84
19	A"	3134	2966	18.91
20	A"	1531	1449	6.90
21	A"	1099	1040	0.27
22	A"	995	942	37.33
23	A"	807	763	0.77
24	A"	539	511	43.21
25	A"	405	383	7.26
26	A"	192	181	0.20
27	A"	166	157	1.20

Atom	x (Å)	y (Å)	z (Å)
C1	-2.338	-0.428	0.000
H2	-2.775	-0.914	0.883
H3	-2.775	-0.914	-0.883
H4	-2.646	0.624	0.000
C5	-0.843	-0.557	0.000
H6	-0.430	-1.566	0.000
C7	0.000	0.488	0.000
H8	-0.398	1.504	0.000
C9	1.429	0.353	0.000
C10	2.639	0.292	0.000
H11	3.704	0.375	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.0981	1.0981	1.0959	1.5006	2.2222	2.5115	2.7382	3.8480	5.0291	6.0960
H2	1.0981		1.7655	1.7775	2.1540	2.5898	3.2322	3.5036	4.4793	5.6166	6.6653
H3	1.0981	1.7655		1.7775	2.1540	2.5898	3.2322	3.5036	4.4793	5.6166	6.6653
H4	1.0959	1.7775	1.7775		2.1546	3.1156	2.6494	2.4140	4.0843	5.2952	6.3553
C5	1.5006	2.1540	2.1540	2.1546		1.0911	1.3425	2.1081	2.4480	3.5840	4.6421
H6	2.2222	2.5898	2.5898	3.1156	1.0911		2.0987	3.0704	2.6721	3.5871	4.5669
C7	2.5115	3.2322	3.2322	2.6494	1.3425	2.0987		1.0913	1.4357	2.6462	3.7062
H8	2.7382	3.5036	3.5036	2.4140	2.1081	3.0704	1.0913		2.1598	3.2702	4.2554
C9	3.8480	4.4793	4.4793	4.0843	2.4480	2.6721	1.4357	2.1598		1.2111	2.2752
C10	5.0291	5.6166	5.6166	5.2952	3.5840	3.5871	2.6462	3.2702	1.2111		1.0688
H11	6.0960	6.6653	6.6653	6.3553	4.6421	4.5669	3.7062	4.2554	2.2752	1.0688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	117.185	C1	C5	C7	124.010
H2	C1	H3	107.000	H2	C1	H4	108.223
H2	C1	C5	111.017	H3	C1	H4	108.223
H3	C1	C5	111.017	H4	C1	C5	111.203
C5	C7	H8	119.680	C5	C7	C9	123.529
H6	C5	C7	118.805	C7	C9	C10	177.528
H8	C7	C9	116.792	C9	C10	H11	172.647

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

using model chemistry: CCD/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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All results from a given calculation for C5H6 (3-Penten-1-yne, (E)-)

using model chemistry: CCD/6-31G*

States and conformations

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