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	hartrees
Energy at 0K	-192.887104
Energy at 298.15K	-192.891723
Nuclear repulsion energy	141.730336

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3505	3353	64.66
2	A'	3204	3066	18.65
3	A'	3182	3044	0.32
4	A'	3155	3019	2.41
5	A'	3055	2922	13.18
6	A'	2234	2137	1.12
7	A'	1700	1627	4.37
8	A'	1538	1472	12.13
9	A'	1459	1396	9.38
10	A'	1446	1383	7.33
11	A'	1296	1240	0.66
12	A'	1147	1098	1.99
13	A'	982	940	22.61
14	A'	908	868	1.58
15	A'	737	705	49.84
16	A'	680	651	2.52
17	A'	382	366	7.94
18	A'	163	156	0.53
19	A"	3108	2973	13.23
20	A"	1544	1477	11.76
21	A"	1099	1051	0.07
22	A"	1009	966	0.62
23	A"	769	735	46.63
24	A"	697	666	46.55
25	A"	517	495	19.99
26	A"	274	262	2.08
27	A"	141	134	1.00

Atom	x (Å)	y (Å)	z (Å)
H1	3.116	-0.977	0.000
C2	2.216	-0.416	0.000
C3	1.189	0.222	0.000
H4	0.132	2.078	0.000
C5	0.000	1.000	0.000
H6	-2.082	1.162	0.000
C7	-1.236	0.481	0.000
H8	-0.626	-1.573	0.000
H9	-2.138	-1.253	0.883
H10	-2.138	-1.253	-0.883
C11	-1.546	-0.984	0.000

	H1	C2	C3	H4	C5	H6	C7	H8	H9	H10	C11
H1		1.0612	2.2699	4.2709	3.6906	5.6210	4.5899	3.7890	5.3348	5.3348	4.6620
C2	1.0612		1.2087	3.2497	2.6295	4.5781	3.5662	3.0680	4.5205	4.5205	3.8044
C3	2.2699	1.2087		2.1362	1.4210	3.4031	2.4384	2.5516	3.7442	3.7442	2.9886
H4	4.2709	3.2497	2.1362		1.0859	2.3961	2.1029	3.7284	4.1262	4.1262	3.4918
C5	3.6906	2.6295	1.4210	1.0859		2.0883	1.3406	2.6478	3.2289	3.2289	2.5155
H6	5.6210	4.5781	3.4031	2.3961	2.0883		1.0860	3.0978	2.5713	2.5713	2.2119
C7	4.5899	3.5662	2.4384	2.1029	1.3406	1.0860		2.1421	2.1443	2.1443	1.4976
H8	3.7890	3.0680	2.5516	3.7284	2.6478	3.0978	2.1421		1.7799	1.7799	1.0920
H9	5.3348	4.5205	3.7442	4.1262	3.2289	2.5713	2.1443	1.7799		1.7657	1.0963
H10	5.3348	4.5205	3.7442	4.1262	3.2289	2.5713	2.1443	1.7799	1.7657		1.0963
C11	4.6620	3.8044	2.9886	3.4918	2.5155	2.2119	1.4976	1.0920	1.0963	1.0963

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	179.859	C2	C3	C5	178.583
C3	C5	H4	116.250	C3	C5	C7	123.978
H4	C5	C7	119.772	C5	C7	H6	118.384
C5	C7	C11	124.736	H6	C7	C11	116.880
C7	C11	H8	110.649	C7	C11	H9	110.566
C7	C11	H10	110.566	H8	C11	H9	108.850
H8	C11	H10	108.850	H9	C11	H10	107.269

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

using model chemistry: B1B95/3-21G

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	H	0.268
2	C	-0.366
3	C	0.036
4	H	0.237
5	C	-0.260
6	H	0.213
7	C	-0.158
8	H	0.238
9	H	0.226
10	H	0.226
11	C	-0.659

	x	y	z	Total
	-0.753	-0.199	0.000	0.778
CHELPG
AIM
ESP

	x	y	z
x	11.257	-0.852	0.000
y	-0.852	6.161	0.000
z	0.000	0.000	3.053

<r²>	131.272
(<r²>)^1/2	11.457

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

using model chemistry: B1B95/3-21G

States and conformations

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