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	hartrees
Energy at 0K	-193.958060
Energy at 298.15K	-193.962568
Nuclear repulsion energy	141.526233

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3502	3344	68.80
2	A'	3199	3055	25.01
3	A'	3181	3037	1.60
4	A'	3164	3021	2.92
5	A'	3054	2916	19.06
6	A'	2230	2129	1.46
7	A'	1718	1641	6.73
8	A'	1488	1421	7.69
9	A'	1435	1370	5.47
10	A'	1393	1330	6.53
11	A'	1262	1205	0.03
12	A'	1126	1075	0.17
13	A'	981	936	19.94
14	A'	923	881	2.52
15	A'	663	633	8.17
16	A'	650	620	39.04
17	A'	383	365	5.70
18	A'	162	154	0.14
19	A"	3114	2974	15.74
20	A"	1488	1420	7.13
21	A"	1058	1011	0.26
22	A"	987	942	0.62
23	A"	757	723	23.02
24	A"	599	572	56.29
25	A"	514	490	6.04
26	A"	284	271	0.69
27	A"	149	143	0.79

Atom	x (Å)	y (Å)	z (Å)
H1	3.146	-0.949	0.000
C2	2.236	-0.397	0.000
C3	1.197	0.225	0.000
H4	0.121	2.070	0.000
C5	0.000	0.990	0.000
H6	-2.073	1.162	0.000
C7	-1.236	0.468	0.000
H8	-0.661	-1.595	0.000
H9	-2.164	-1.248	0.878
H10	-2.164	-1.248	-0.878
C11	-1.564	-0.984	0.000

	H1	C2	C3	H4	C5	H6	C7	H8	H9	H10	C11
H1		1.0649	2.2755	4.2743	3.6958	5.6300	4.6060	3.8615	5.3908	5.3908	4.7110
C2	1.0649		1.2106	3.2496	2.6310	4.5820	3.5782	3.1345	4.5665	4.5665	3.8455
C3	2.2755	1.2106		2.1360	1.4207	3.4016	2.4456	2.6007	3.7732	3.7732	3.0149
H4	4.2743	3.2496	2.1360		1.0868	2.3735	2.0994	3.7468	4.1224	4.1224	3.4880
C5	3.6958	2.6310	1.4207	1.0868		2.0798	1.3419	2.6675	3.2340	3.2340	2.5187
H6	5.6300	4.5820	3.4016	2.3735	2.0798		1.0872	3.0975	2.5664	2.5664	2.2059
C7	4.6060	3.5782	2.4456	2.0994	1.3419	1.0872		2.1412	2.1385	2.1385	1.4886
H8	3.8615	3.1345	2.6007	3.7468	2.6675	3.0975	2.1412		1.7750	1.7750	1.0906
H9	5.3908	4.5665	3.7732	4.1224	3.2340	2.5664	2.1385	1.7750		1.7553	1.0950
H10	5.3908	4.5665	3.7732	4.1224	3.2340	2.5664	2.1385	1.7750	1.7553		1.0950
C11	4.7110	3.8455	3.0149	3.4880	2.5187	2.2059	1.4886	1.0906	1.0950	1.0950

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	179.688	C2	C3	C5	178.355
C3	C5	H4	116.197	C3	C5	C7	124.545
H4	C5	C7	119.258	C5	C7	H6	117.399
C5	C7	C11	125.627	H6	C7	C11	116.974
C7	C11	H8	111.301	C7	C11	H9	110.808
C7	C11	H10	110.808	H8	C11	H9	108.610
H8	C11	H10	108.610	H9	C11	H10	106.547

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

using model chemistry: B1B95/6-31G**

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	H	0.181
2	C	-0.461
3	C	0.250
4	H	0.137
5	C	-0.182
6	H	0.116
7	C	-0.063
8	H	0.145
9	H	0.139
10	H	0.139
11	C	-0.400

	x	y	z	Total
	-0.743	-0.185	0.000	0.765
CHELPG
AIM
ESP

	x	y	z
x	12.056	-0.791	0.000
y	-0.791	6.722	0.000
z	0.000	0.000	3.739

<r²>	132.148
(<r²>)^1/2	11.496

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

using model chemistry: B1B95/6-31G**

States and conformations

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