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	hartrees
Energy at 0K	-192.679840
Energy at 298.15K	-192.684746
Nuclear repulsion energy	138.680978

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3675	3318	79.49
2	A	3344	3019	32.40
3	A	3338	3013	1.94
4	A	3267	2950	21.11
5	A	3181	2872	38.57
6	A	2385	2153	4.95
7	A	1871	1690	5.57
8	A	1648	1488	12.66
9	A	1588	1433	2.33
10	A	1477	1333	2.93
11	A	1462	1320	0.07
12	A	1244	1123	1.87
13	A	1111	1003	10.65
14	A	1000	903	2.69
15	A	886	800	67.22
16	A	601	542	7.92
17	A	433	391	3.30
18	A	196	177	1.85
19	A	3234	2920	29.60
20	A	1638	1479	10.54
21	A	1216	1098	0.58
22	A	1117	1008	59.82
23	A	954	862	1.20
24	A	864	780	77.21
25	A	524	473	4.15
26	A	199	180	0.09
27	A	191	172	3.36

Atom	x (Å)	y (Å)	z (Å)
C1	-2.329	-0.429	0.000
H2	-2.755	-0.914	0.873
H3	-2.755	-0.914	-0.873
H4	-2.651	0.605	0.000
C5	-0.835	-0.544	0.000
H6	-0.430	-1.541	0.000
C7	0.000	0.490	0.000
H8	-0.388	1.493	0.000
C9	1.427	0.370	0.000
C10	2.621	0.288	0.000
H11	3.672	0.214	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.0857	1.0857	1.0829	1.4985	2.2004	2.5040	2.7320	3.8405	5.0022	6.0353
H2	1.0857		1.7459	1.7556	2.1411	2.5606	3.2130	3.4873	4.4611	5.5777	6.5830
H3	1.0857	1.7459		1.7556	2.1411	2.5606	3.2130	3.4873	4.4611	5.5777	6.5830
H4	1.0829	1.7556	1.7556		2.1484	3.0878	2.6530	2.4307	4.0846	5.2815	6.3344
C5	1.4985	2.1411	2.1411	2.1484		1.0761	1.3292	2.0857	2.4400	3.5552	4.5702
H6	2.2004	2.5606	2.5606	3.0878	1.0761		2.0762	3.0345	2.6651	3.5578	4.4618
C7	2.5040	3.2130	3.2130	2.6530	1.3292	2.0762		1.0755	1.4323	2.6292	3.6821
H8	2.7320	3.4873	3.4873	2.4307	2.0857	3.0345	1.0755		2.1346	3.2418	4.2564
C9	3.8405	4.4611	4.4611	4.0846	2.4400	2.6651	1.4323	2.1346		1.1970	2.2499
C10	5.0022	5.5777	5.5777	5.2815	3.5552	3.5578	2.6292	3.2418	1.1970		1.0529
H11	6.0353	6.5830	6.5830	6.3344	4.5702	4.4618	3.6821	4.2564	2.2499	1.0529

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.487	C1	C5	C7	124.531
H2	C1	H3	107.032	H2	C1	H4	108.102
H2	C1	C5	110.887	H3	C1	H4	108.102
H3	C1	C5	110.887	H4	C1	C5	111.655
C5	C7	H8	119.934	C5	C7	C9	124.113
H6	C5	C7	118.983	C7	C9	C10	179.130
H8	C7	C9	115.953	C9	C10	H11	179.930

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

using model chemistry: HF/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	CHELPG
1	C	-0.503	-0.035
2	H	0.173	0.031
3	H	0.173	0.031
4	H	0.170	0.029
5	C	-0.119	-0.046
6	H	0.195	0.107
7	C	-0.005	-0.252
8	H	0.208	0.161
9	C	-0.145	0.161
10	C	-0.493	-0.483
11	H	0.347	0.295

	x	y	z	Total
	-0.992	-0.352	0.000	1.052
CHELPG	-0.912	-0.310	0.000	0.963
AIM
ESP

	x	y	z
x	12.216	1.678	0.000
y	1.678	5.932	0.000
z	0.000	0.000	3.386

<r²>	158.366
(<r²>)^1/2	12.584

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

using model chemistry: HF/6-31G

States and conformations

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