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	hartrees
Energy at 0K	-193.964757
Energy at 298.15K	-193.968933
Nuclear repulsion energy	137.010448

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3420	3393	68.30
2	A	3086	3063	24.98
3	A	3054	3031	12.67
4	A	3040	3017	15.33
5	A	2949	2926	33.17
6	A	2141	2125	1.74
7	A	1640	1627	3.10
8	A	1465	1454	9.30
9	A	1388	1377	1.09
10	A	1298	1288	2.06
11	A	1284	1274	3.69
12	A	1100	1092	0.73
13	A	1028	1020	10.96
14	A	893	886	7.58
15	A	578	574	42.87
16	A	523	519	0.26
17	A	382	379	1.26
18	A	168	167	0.75
19	A	2990	2967	22.85
20	A	1454	1443	5.37
21	A	1032	1024	0.00
22	A	957	949	26.71
23	A	783	777	0.38
24	A	508	504	39.10
25	A	446	442	6.58
26	A	200	199	0.19
27	A	167	165	1.64

Atom	x (Å)	y (Å)	z (Å)
C1	-2.340	-0.486	0.000
H2	-2.772	-0.990	0.884
H3	-2.772	-0.990	-0.884
H4	-2.684	0.560	0.000
C5	-0.837	-0.580	0.000
H6	-0.403	-1.587	0.000
C7	0.000	0.487	0.000
H8	-0.427	1.499	0.000
C9	1.423	0.402	0.000
C10	2.645	0.375	0.000
H11	3.715	0.328	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	C9	C10	H11
C1		1.1051	1.1051	1.1009	1.5058	2.2276	2.5346	2.7566	3.8664	5.0593	6.1094
H2	1.1051		1.7676	1.7862	2.1657	2.5972	3.2627	3.5314	4.5069	5.6557	6.6777
H3	1.1051	1.7676		1.7862	2.1657	2.5972	3.2627	3.5314	4.5069	5.6557	6.6777
H4	1.1009	1.7862	1.7862		2.1704	3.1318	2.6852	2.4445	4.1102	5.3327	6.4032
C5	1.5058	2.1657	2.1657	2.1704		1.0957	1.3569	2.1191	2.4645	3.6114	4.6419
H6	2.2276	2.5972	2.5972	3.1318	1.0957		2.1126	3.0852	2.6997	3.6251	4.5413
C7	2.5346	3.2627	3.2627	2.6852	1.3569	2.1126		1.0978	1.4255	2.6477	3.7182
H8	2.7566	3.5314	3.5314	2.4445	2.1191	3.0852	1.0978		2.1508	3.2715	4.3042
C9	3.8664	4.5069	4.5069	4.1102	2.4645	2.6997	1.4255	2.1508		1.2227	2.2930
C10	5.0593	5.6557	5.6557	5.3327	3.6114	3.6251	2.6477	3.2715	1.2227		1.0705
H11	6.1094	6.6777	6.6777	6.4032	4.6419	4.5413	3.7182	4.3042	2.2930	1.0705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.928	C1	C5	C7	124.514
H2	C1	H3	106.210	H2	C1	H4	108.136
H2	C1	C5	111.164	H3	C1	H4	108.136
H3	C1	C5	111.164	H4	C1	C5	111.801
C5	C7	H8	118.994	C5	C7	C9	124.664
H6	C5	C7	118.558	C7	C9	C10	177.814
H8	C7	C9	116.342	C9	C10	H11	178.742

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

using model chemistry: BLYP/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.320
2	H	0.111
3	H	0.111
4	H	0.102
5	C	-0.009
6	H	0.074
7	C	-0.184
8	H	0.084
9	C	0.344
10	C	-0.435
11	H	0.121

	x	y	z	Total
	-0.906	-0.304	0.000	0.955
CHELPG
AIM
ESP

<r²>	161.186
(<r²>)^1/2	12.696

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

using model chemistry: BLYP/6-31G**

States and conformations

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