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	hartrees
Energy at 0K	-193.992855
Energy at 298.15K	-193.997105
HF Energy	-193.992855
Nuclear repulsion energy	137.955090

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3432	3382	75.92
2	A'	3101	3056	24.47
3	A'	3072	3028	9.09
4	A'	3056	3012	16.09
5	A'	2964	2922	32.55
6	A'	2148	2117	9.72
7	A'	1648	1624	5.41
8	A'	1463	1442	14.13
9	A'	1388	1368	0.98
10	A'	1305	1286	1.44
11	A'	1291	1273	3.37
12	A'	1108	1092	0.20
13	A'	1033	1018	12.28
14	A'	899	886	8.97
15	A'	630	621	50.41
16	A'	533	525	1.68
17	A'	384	379	2.10
18	A'	164	162	1.54
19	A"	3009	2966	18.87
20	A"	1451	1430	7.98
21	A"	1039	1024	0.23
22	A"	954	940	40.43
23	A"	786	775	0.54
24	A"	561	553	52.38
25	A"	438	432	0.09
26	A"	191	188	0.08
27	A"	159	157	3.34

Atom	x (Å)	y (Å)	z (Å)
C1	-2.325	-0.471	0.000
H2	-2.752	-0.971	0.880
H3	-2.752	-0.971	-0.880
H4	-2.661	0.572	0.000
C5	-0.834	-0.570	0.000
H6	-0.403	-1.572	0.000
C7	0.000	0.487	0.000
H8	-0.418	1.497	0.000
C9	1.414	0.394	0.000
C10	2.627	0.350	0.000
H11	3.692	0.301	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.0990	1.0990	1.0951	1.4947	2.2151	2.5148	2.7401	3.8382	5.0200	6.0664
H2	1.0990		1.7603	1.7788	2.1485	2.5793	3.2369	3.5094	4.4721	5.6090	6.6273
H3	1.0990	1.7603		1.7788	2.1485	2.5793	3.2369	3.5094	4.4721	5.6090	6.6273
H4	1.0951	1.7788	1.7788		2.1548	3.1135	2.6626	2.4267	4.0795	5.2932	6.3591
C5	1.4947	2.1485	2.1485	2.1548		1.0905	1.3467	2.1082	2.4462	3.5814	4.6089
H6	2.2151	2.5793	2.5793	3.1135	1.0905		2.0986	3.0687	2.6776	3.5888	4.5032
C7	2.5148	3.2369	3.2369	2.6626	1.3467	2.0986		1.0923	1.4174	2.6308	3.6967
H8	2.7401	3.5094	3.5094	2.4267	2.1082	3.0687	1.0923		2.1383	3.2537	4.2803
C9	3.8382	4.4721	4.4721	4.0795	2.4462	2.6776	1.4174	2.1383		1.2137	2.2796
C10	5.0200	5.6090	5.6090	5.2932	3.5814	3.5888	2.6308	3.2537	1.2137		1.0659
H11	6.0664	6.6273	6.6273	6.3591	4.6089	4.5032	3.6967	4.2803	2.2796	1.0659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	117.072	C1	C5	C7	124.436
H2	C1	H3	106.418	H2	C1	H4	108.330
H2	C1	C5	110.938	H3	C1	H4	108.330
H3	C1	C5	110.938	H4	C1	C5	111.690
C5	C7	H8	119.257	C5	C7	C9	124.477
H6	C5	C7	118.492	C7	C9	C10	178.288
H8	C7	C9	116.265	C9	C10	H11	179.401

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

using model chemistry: B97D3/TZVP

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
1	C	-0.348
2	H	0.125
3	H	0.125
4	H	0.122
5	C	-0.059
6	H	0.123
7	C	-0.293
8	H	0.125
9	C	0.056
10	C	-0.112
11	H	0.135

	x	y	z	Total
	-1.090	-0.329	0.000	1.139
CHELPG
AIM
ESP

	x	y	z
x	15.195	1.859	0.000
y	1.859	7.265	0.000
z	0.000	0.000	5.322

<r²>	159.504
(<r²>)^1/2	12.629

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

using model chemistry: B97D3/TZVP

States and conformations

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