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	hartrees
Energy at 0K	-193.430970
Energy at 298.15K	-193.435272
HF Energy	-192.746836
Nuclear repulsion energy	138.024505

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3535	3316	57.81
2	A'	3221	3022	22.29
3	A'	3215	3016	3.19
4	A'	3182	2986	13.16
5	A'	3095	2904	20.59
6	A'	2282	2141	0.13
7	A'	1771	1662	0.80
8	A'	1553	1457	9.72
9	A'	1478	1387	1.88
10	A'	1373	1288	1.66
11	A'	1358	1275	1.10
12	A'	1169	1096	0.39
13	A'	1075	1009	8.14
14	A'	943	884	5.40
15	A'	623	585	49.05
16	A'	552	518	0.85
17	A'	395	371	1.47
18	A'	175	165	0.90
19	A"	3159	2964	17.38
20	A"	1538	1443	7.38
21	A"	1103	1035	0.28
22	A"	1002	940	38.62
23	A"	809	759	0.73
24	A"	547	513	45.31
25	A"	417	391	7.45
26	A"	194	182	0.18
27	A"	169	159	1.35

Atom	x (Å)	y (Å)	z (Å)
C1	-2.337	-0.415	0.000
H2	-2.769	-0.901	0.882
H3	-2.769	-0.901	-0.882
H4	-2.643	0.635	0.000
C5	-0.843	-0.543	0.000
H6	-0.438	-1.554	0.000
C7	0.000	0.499	0.000
H8	-0.385	1.518	0.000
C9	1.429	0.357	0.000
C10	2.636	0.276	0.000
H11	3.696	0.156	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.0958	1.0958	1.0938	1.4990	2.2145	2.5091	2.7470	3.8442	5.0204	6.0594
H2	1.0958		1.7637	1.7757	2.1482	2.5768	3.2257	3.5090	4.4705	5.6015	6.6097
H3	1.0958	1.7637		1.7757	2.1482	2.5768	3.2257	3.5090	4.4705	5.6015	6.6097
H4	1.0938	1.7757	1.7757		2.1508	3.1072	2.6464	2.4244	4.0814	5.2908	6.3567
C5	1.4990	2.1482	2.1482	2.1508		1.0894	1.3402	2.1111	2.4440	3.5742	4.5924
H6	2.2145	2.5768	2.5768	3.1072	1.0894		2.0988	3.0722	2.6713	3.5770	4.4729
C7	2.5091	3.2257	3.2257	2.6464	1.3402	2.0988		1.0893	1.4361	2.6452	3.7116
H8	2.7470	3.5090	3.5090	2.4244	2.1111	3.0722	1.0893		2.1537	3.2660	4.3020
C9	3.8442	4.4705	4.4705	4.0814	2.4440	2.6713	1.4361	2.1537		1.2094	2.2755
C10	5.0204	5.6015	5.6015	5.2908	3.5742	3.5770	2.6452	3.2660	1.2094		1.0667
H11	6.0594	6.6097	6.6097	6.3567	4.5924	4.4729	3.7116	4.3020	2.2755	1.0667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.755	C1	C5	C7	124.102
H2	C1	H3	107.174	H2	C1	H4	108.381
H2	C1	C5	110.814	H3	C1	H4	108.381
H3	C1	C5	110.814	H4	C1	C5	111.141
C5	C7	H8	120.316	C5	C7	C9	123.322
H6	C5	C7	119.143	C7	C9	C10	178.159
H8	C7	C9	116.362	C9	C10	H11	177.345

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

using model chemistry: MP3=FULL/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: MP3=FULL/6-31G*

States and conformations

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