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	hartrees
Energy at 0K	-192.796732
Energy at 298.15K	-192.801537
Nuclear repulsion energy	138.946033

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3624	3292	81.80
2	A	3312	3009	23.13
3	A	3305	3003	5.78
4	A	3240	2944	23.39
5	A	3159	2870	36.44
6	A	2378	2161	8.50
7	A	1855	1685	8.69
8	A	1605	1458	11.94
9	A	1536	1396	2.29
10	A	1436	1304	3.14
11	A	1418	1288	1.49
12	A	1211	1100	0.35
13	A	1088	988	9.13
14	A	971	882	4.37
15	A	826	750	43.88
16	A	585	531	6.93
17	A	420	381	3.24
18	A	188	171	1.79
19	A	3208	2914	31.36
20	A	1596	1450	7.74
21	A	1175	1068	3.55
22	A	1088	989	46.33
23	A	903	821	0.05
24	A	787	715	50.65
25	A	500	454	3.09
26	A	209	190	0.04
27	A	185	168	3.38

Atom	x (Å)	y (Å)	z (Å)
C1	-2.329	-0.413	0.000
H2	-2.749	-0.903	0.875
H3	-2.749	-0.903	-0.875
H4	-2.648	0.623	0.000
C5	-0.835	-0.531	0.000
H6	-0.428	-1.529	0.000
C7	0.000	0.495	0.000
H8	-0.375	1.505	0.000
C9	1.431	0.354	0.000
C10	2.613	0.265	0.000
H11	3.665	0.182	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.0870	1.0870	1.0841	1.4990	2.2047	2.5000	2.7384	3.8374	4.9889	6.0236
H2	1.0870		1.7496	1.7615	2.1377	2.5591	3.2061	3.4930	4.4520	5.5579	6.5642
H3	1.0870	1.7496		1.7615	2.1377	2.5591	3.2061	3.4930	4.4520	5.5579	6.5642
H4	1.0841	1.7615	1.7615		2.1490	3.0920	2.6508	2.4380	4.0874	5.2733	6.3282
C5	1.4990	2.1377	2.1377	2.1490		1.0782	1.3227	2.0871	2.4323	3.5389	4.5559
H6	2.2047	2.5591	2.5591	3.0920	1.0782		2.0691	3.0346	2.6460	3.5310	4.4359
C7	2.5000	3.2061	3.2061	2.6508	1.3227	2.0691		1.0770	1.4378	2.6236	3.6785
H8	2.7384	3.4930	3.4930	2.4380	2.0871	3.0346	1.0770		2.1411	3.2352	4.2511
C9	3.8374	4.4520	4.4520	4.0874	2.4323	2.6460	1.4378	2.1411		1.1860	2.2410
C10	4.9889	5.5579	5.5579	5.2733	3.5389	3.5310	2.6236	3.2352	1.1860		1.0550
H11	6.0236	6.5642	6.5642	6.3282	4.5559	4.4359	3.6785	4.2511	2.2410	1.0550

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.682	C1	C5	C7	124.631
H2	C1	H3	107.187	H2	C1	H4	108.456
H2	C1	C5	110.507	H3	C1	H4	108.456
H3	C1	C5	110.507	H4	C1	C5	111.590
C5	C7	H8	120.508	C5	C7	C9	123.505
H6	C5	C7	118.687	C7	C9	C10	178.683
H8	C7	C9	115.986	C9	C10	H11	179.763

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

using model chemistry: HF/6-311G**

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	-0.208
2	H	0.106
3	H	0.106
4	H	0.096
5	C	-0.106
6	H	0.110
7	C	-0.216
8	H	0.119
9	C	0.022
10	C	-0.144
11	H	0.115

	x	y	z	Total
	-1.080	-0.351	0.000	1.135
CHELPG
AIM
ESP

	x	y	z
x	12.750	1.580	0.000
y	1.580	6.481	0.000
z	0.000	0.000	4.351

<r²>	157.775
(<r²>)^1/2	12.561

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

using model chemistry: HF/6-311G**

States and conformations

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