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	hartrees
Energy at 0K	-193.692376
Energy at 298.15K	-193.696816
HF Energy	-192.816535
Nuclear repulsion energy	138.761540

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3500	3323	69.38
2	A'	3214	3052	13.00
3	A'	3202	3040	4.81
4	A'	3169	3009	9.81
5	A'	3082	2926	18.78
6	A'	2143	2035	0.32
7	A'	1711	1624	1.41
8	A'	1514	1437	11.41
9	A'	1422	1350	1.74
10	A'	1336	1268	0.98
11	A'	1320	1253	3.23
12	A'	1147	1089	0.03
13	A'	1061	1008	9.57
14	A'	917	870	6.76
15	A'	654	621	41.80
16	A'	537	510	2.05
17	A'	383	364	2.09
18	A'	165	156	1.29
19	A"	3143	2984	10.07
20	A"	1504	1428	7.09
21	A"	1082	1027	1.02
22	A"	1018	966	39.77
23	A"	842	799	0.43
24	A"	634	602	43.45
25	A"	458	435	0.86
26	A"	210	199	0.07
27	A"	172	163	3.07

Atom	x (Å)	y (Å)	z (Å)
C1	-2.321	-0.418	0.000
H2	-2.746	-0.904	0.875
H3	-2.746	-0.904	-0.875
H4	-2.627	0.623	0.000
C5	-0.839	-0.543	0.000
H6	-0.431	-1.542	0.000
C7	0.000	0.494	0.000
H8	-0.388	1.500	0.000
C9	1.414	0.361	0.000
C10	2.623	0.281	0.000
H11	3.675	0.180	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.0869	1.0869	1.0849	1.4867	2.1989	2.4935	2.7230	3.8150	4.9931	6.0250
H2	1.0869		1.7492	1.7631	2.1285	2.5561	3.2029	3.4789	4.4350	5.5675	6.5699
H3	1.0869	1.7492		1.7631	2.1285	2.5561	3.2029	3.4789	4.4350	5.5675	6.5699
H4	1.0849	1.7631	1.7631		2.1340	3.0834	2.6297	2.4042	4.0489	5.2608	6.3167
C5	1.4867	2.1285	2.1285	2.1340		1.0790	1.3342	2.0928	2.4279	3.5592	4.5714
H6	2.1989	2.5561	2.5561	3.0834	1.0790		2.0808	3.0426	2.6503	3.5565	4.4517
C7	2.4935	3.2029	3.2029	2.6297	1.3342	2.0808		1.0788	1.4201	2.6318	3.6880
H8	2.7230	3.4789	3.4789	2.4042	2.0928	3.0426	1.0788		2.1320	3.2490	4.2720
C9	3.8150	4.4350	4.4350	4.0489	2.4279	2.6503	1.4201	2.1320		1.2120	2.2680
C10	4.9931	5.5675	5.5675	5.2608	3.5592	3.5565	2.6318	3.2490	1.2120		1.0563
H11	6.0250	6.5699	6.5699	6.3167	4.5714	4.4517	3.6880	4.2720	2.2680	1.0563

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	117.082	C1	C5	C7	124.151
H2	C1	H3	107.154	H2	C1	H4	108.546
H2	C1	C5	110.634	H3	C1	H4	108.546
H3	C1	C5	110.634	H4	C1	C5	111.203
C5	C7	H8	119.924	C5	C7	C9	123.619
H6	C5	C7	118.767	C7	C9	C10	178.435
H8	C7	C9	116.457	C9	C10	H11	178.308

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

using model chemistry: MP2=FULL/cc-pVTZ

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=FULL/cc-pVTZ

States and conformations

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