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	hartrees
Energy at 0K	-193.377564
Energy at 298.15K	-193.381690
HF Energy	-192.744678
Nuclear repulsion energy	137.725696

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3521	3320	59.93
2	A'	3217	3034	20.61
3	A'	3205	3023	6.16
4	A'	3192	3010	9.44
5	A'	3095	2918	19.49
6	A'	2155	2032	0.80
7	A'	1725	1626	0.41
8	A'	1555	1466	9.52
9	A'	1472	1388	1.80
10	A'	1362	1284	1.80
11	A'	1348	1271	1.32
12	A'	1165	1099	0.52
13	A'	1072	1011	8.55
14	A'	938	885	5.96
15	A'	577	544	46.22
16	A'	535	505	2.37
17	A'	387	365	1.08
18	A'	170	160	0.77
19	A"	3169	2989	15.07
20	A"	1540	1452	7.16
21	A"	1096	1034	0.08
22	A"	996	940	37.82
23	A"	795	750	0.98
24	A"	506	477	30.97
25	A"	350	330	19.34
26	A"	196	185	0.49
27	A"	159	150	0.45

Atom	x (Å)	y (Å)	z (Å)
C1	-2.334	-0.424	0.000
H2	-2.770	-0.909	0.880
H3	-2.770	-0.909	-0.880
H4	-2.640	0.626	0.000
C5	-0.845	-0.552	0.000
H6	-0.432	-1.561	0.000
C7	0.000	0.495	0.000
H8	-0.404	1.508	0.000
C9	1.422	0.367	0.000
C10	2.643	0.291	0.000
H11	3.704	0.180	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.0956	1.0956	1.0934	1.4947	2.2162	2.5087	2.7311	3.8383	5.0284	6.0681
H2	1.0956		1.7609	1.7742	2.1464	2.5819	3.2279	3.4950	4.4690	5.6138	6.6232
H3	1.0956	1.7609		1.7742	2.1464	2.5819	3.2279	3.4950	4.4690	5.6138	6.6232
H4	1.0934	1.7742	1.7742		2.1470	3.1076	2.6432	2.4038	4.0698	5.2937	6.3593
C5	1.4947	2.1464	2.1464	2.1470		1.0898	1.3461	2.1072	2.4462	3.5887	4.6074
H6	2.2162	2.5819	2.5819	3.1076	1.0898		2.1009	3.0690	2.6744	3.5894	4.4870
C7	2.5087	3.2279	3.2279	2.6432	1.3461	2.1009		1.0904	1.4274	2.6510	3.7171
H8	2.7311	3.4950	3.4950	2.4038	2.1072	3.0690	1.0904		2.1528	3.2811	4.3170
C9	3.8383	4.4690	4.4690	4.0698	2.4462	2.6744	1.4274	2.1528		1.2238	2.2897
C10	5.0284	5.6138	5.6138	5.2937	3.5887	3.5894	2.6510	3.2811	1.2238		1.0664
H11	6.0681	6.6232	6.6232	6.3593	4.6074	4.4870	3.7171	4.3170	2.2897	1.0664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	117.217	C1	C5	C7	123.958
H2	C1	H3	106.961	H2	C1	H4	108.299
H2	C1	C5	110.979	H3	C1	H4	108.299
H3	C1	C5	110.979	H4	C1	C5	111.169
C5	C7	H8	119.369	C5	C7	C9	123.740
H6	C5	C7	118.825	C7	C9	C10	178.424
H8	C7	C9	116.891	C9	C10	H11	177.601

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

using model chemistry: MP2/6-31G*

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: MP2/6-31G*

States and conformations

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