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	hartrees
Energy at 0K	-192.813529
Energy at 298.15K	-192.818342
HF Energy	-192.813529
Nuclear repulsion energy	139.117400

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3627	3296	90.48
2	A	3316	3013	20.47
3	A	3308	3006	4.88
4	A	3244	2947	22.25
5	A	3164	2874	34.79
6	A	2382	2165	13.30
7	A	1850	1681	8.08
8	A	1609	1462	12.00
9	A	1540	1399	2.20
10	A	1441	1309	3.26
11	A	1424	1294	1.32
12	A	1212	1101	0.45
13	A	1084	985	8.63
14	A	971	883	4.01
15	A	825	749	49.93
16	A	586	532	8.28
17	A	422	384	3.72
18	A	190	172	2.13
19	A	3211	2917	27.08
20	A	1599	1452	8.02
21	A	1178	1070	4.54
22	A	1085	986	47.44
23	A	906	823	0.15
24	A	787	715	58.90
25	A	504	458	4.64
26	A	208	189	0.08
27	A	185	168	3.85

Atom	x (Å)	y (Å)	z (Å)
C1	-2.251	-0.515	0.000
H2	-2.656	-1.009	0.878
H3	-2.656	-1.009	-0.878
H4	-2.585	0.518	0.000
C5	-0.781	-0.584	0.000
H6	-0.328	-1.521	0.000
C7	0.000	0.499	0.000
H8	-0.457	1.437	0.000
C9	1.351	0.428	0.000
C10	2.538	0.379	0.000
H11	3.546	0.339	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.0860	1.0860	1.0859	1.4716	2.1701	2.4691	2.6513	3.7234	4.8716	5.8593
H2	1.0860		1.7569	1.7633	2.1133	2.5398	3.1779	3.4042	4.3462	5.4470	6.4066
H3	1.0860	1.7569		1.7633	2.1133	2.5398	3.1779	3.4042	4.3462	5.4470	6.4066
H4	1.0859	1.7633	1.7633		2.1139	3.0415	2.5850	2.3179	3.9367	5.1245	6.1331
C5	1.4716	2.1133	2.1133	2.1139		1.0405	1.3355	2.0466	2.3601	3.4558	4.4241
H6	2.1701	2.5398	2.5398	3.0415	1.0405		2.0465	2.9603	2.5726	3.4386	4.2971
C7	2.4691	3.1779	3.1779	2.5850	1.3355	2.0465		1.0429	1.3525	2.5405	3.5491
H8	2.6513	3.4042	3.4042	2.3179	2.0466	2.9603	1.0429		2.0696	3.1756	4.1500
C9	3.7234	4.3462	4.3462	3.9367	2.3601	2.5726	1.3525	2.0696		1.1880	2.1966
C10	4.8716	5.4470	5.4470	5.1245	3.4558	3.4386	2.5405	3.1756	1.1880		1.0087
H11	5.8593	6.4066	6.4066	6.1331	4.4241	4.2971	3.5491	4.1500	2.1966	1.0087

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	118.493	C1	C5	C7	123.111
H2	C1	H3	107.977	H2	C1	H4	108.564
H2	C1	C5	110.533	H3	C1	H4	108.564
H3	C1	C5	110.533	H4	C1	C5	110.591
C5	C7	H8	118.227	C5	C7	C9	122.803
H6	C5	C7	118.396	C7	C9	C10	179.376
H8	C7	C9	118.969	C9	C10	H11	179.915

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

using model chemistry: HF/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	-0.281
2	H	0.097
3	H	0.097
4	H	0.100
5	C	-0.023
6	H	0.129
7	C	-0.329
8	H	0.135
9	C	-0.097
10	C	-0.009
11	H	0.181

	x	y	z	Total
	-1.112	-0.368	0.000	1.171
CHELPG
AIM
ESP

	x	y	z
x	12.998	1.620	0.000
y	1.620	6.855	0.000
z	0.000	0.000	5.099

<r²>	157.587
(<r²>)^1/2	12.553

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

using model chemistry: HF/TZVP

States and conformations

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