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	hartrees
Energy at 0K	-195.250152
Energy at 298.15K	-195.257335
HF Energy	-195.250152
Nuclear repulsion energy	153.730738

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3507	3360	69.94
2	A'	3142	3011	30.66
3	A'	3074	2946	25.05
4	A'	3053	2926	33.28
5	A'	3048	2921	7.00
6	A'	2239	2146	13.94
7	A'	1487	1425	7.30
8	A'	1473	1411	1.01
9	A'	1451	1391	2.54
10	A'	1399	1341	2.49
11	A'	1377	1320	1.54
12	A'	1287	1234	5.49
13	A'	1116	1070	1.71
14	A'	1076	1031	0.40
15	A'	989	948	1.24
16	A'	886	849	3.51
17	A'	647	620	48.86
18	A'	503	482	6.18
19	A'	342	327	1.27
20	A'	156	150	0.45
21	A"	3137	3006	54.94
22	A"	3113	2983	0.72
23	A"	3085	2957	2.63
24	A"	1477	1416	7.72
25	A"	1316	1261	0.05
26	A"	1248	1196	0.00
27	A"	1110	1064	0.04
28	A"	865	829	1.10
29	A"	737	707	1.70
30	A"	623	597	52.15
31	A"	335	321	6.47
32	A"	238	228	0.04
33	A"	96	92	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	2.641	0.240	0.000
C2	1.445	0.430	0.000
C3	0.000	0.632	0.000
C4	-0.796	-0.678	0.000
C5	-2.299	-0.438	0.000
H6	3.697	0.078	0.000
H7	-0.275	1.233	0.880
H8	-0.275	1.233	-0.880
H9	-0.507	-1.269	0.879
H10	-0.507	-1.269	-0.879
H11	-2.849	-1.386	0.000
H12	-2.612	0.130	0.887
H13	-2.612	0.130	-0.887

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2111	2.6696	3.5571	4.9857	1.0685	3.2035	3.2035	3.5991	3.5991	5.7257	5.3283	5.3283
C2	1.2111		1.4586	2.4996	3.8427	2.2796	2.0919	2.0919	2.7325	2.7325	4.6623	4.1634	4.1634
C3	2.6696	1.4586		1.5332	2.5358	3.7381	1.1004	1.1004	2.1550	2.1550	3.4920	2.8041	2.8041
C4	3.5571	2.4996	1.5332		1.5219	4.5560	2.1670	2.1670	1.0981	1.0981	2.1721	2.1765	2.1765
C5	4.9857	3.8427	2.5358	1.5219		6.0178	2.7676	2.7676	2.1623	2.1623	1.0967	1.0985	1.0985
H6	1.0685	2.2796	3.7381	4.5560	6.0178		4.2290	4.2290	4.5006	4.5006	6.7079	6.3713	6.3713
H7	3.2035	2.0919	1.1004	2.1670	2.7676	4.2290		1.7607	2.5119	3.0668	3.7762	2.5842	3.1306
H8	3.2035	2.0919	1.1004	2.1670	2.7676	4.2290	1.7607		3.0668	2.5119	3.7762	3.1306	2.5842
H9	3.5991	2.7325	2.1550	1.0981	2.1623	4.5006	2.5119	3.0668		1.7584	2.5050	2.5276	3.0835
H10	3.5991	2.7325	2.1550	1.0981	2.1623	4.5006	3.0668	2.5119	1.7584		2.5050	3.0835	2.5276
H11	5.7257	4.6623	3.4920	2.1721	1.0967	6.7079	3.7762	3.7762	2.5050	2.5050		1.7723	1.7723
H12	5.3283	4.1634	2.8041	2.1765	1.0985	6.3713	2.5842	3.1306	2.5276	3.0835	1.7723		1.7737
H13	5.3283	4.1634	2.8041	2.1765	1.0985	6.3713	3.1306	2.5842	3.0835	2.5276	1.7723	1.7737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.922	C2	C1	H6	179.662
C2	C3	C4	113.311	C2	C3	H7	108.864
C2	C3	H8	108.864	C3	C4	C5	112.201
C3	C4	H9	108.841	C3	C4	H10	108.841
C4	C3	H7	109.644	C4	C3	H8	109.644
C4	C5	H11	111.049	C4	C5	H12	111.297
C4	C5	H13	111.297	C5	C4	H9	110.192
C5	C4	H10	110.192	H7	C3	H8	106.266
H9	C4	H10	106.389	H11	C5	H12	107.670
H11	C5	H13	107.670	H12	C5	H13	107.679

All results from a given calculation for C₅H₈ (1-pentyne)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.938
2	C	-0.375
3	C	0.236
4	C	0.647
5	C	0.411
6	H	-0.669
7	H	-0.134
8	H	-0.134
9	H	-0.282
10	H	-0.282
11	H	-0.129
12	H	-0.113
13	H	-0.113

	x	y	z	Total
	-0.931	-0.085	0.000	0.935
CHELPG
AIM
ESP

	x	y	z
x	12.450	0.083	0.000
y	0.083	7.838	0.000
z	0.000	0.000	7.333

<r²>	166.394
(<r²>)^1/2	12.899

All results from a given calculation for C5H8 (1-pentyne)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈ (1-pentyne)