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	hartrees
Energy at 0K	-194.147629
Energy at 298.15K	-194.155006
HF Energy	-194.147629
Nuclear repulsion energy	153.358573

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3501	3365	59.61
2	A'	3130	3008	26.77
3	A'	3076	2956	18.54
4	A'	3051	2933	22.05
5	A'	3044	2926	7.73
6	A'	2244	2157	3.17
7	A'	1562	1502	8.66
8	A'	1547	1487	3.60
9	A'	1525	1466	2.77
10	A'	1456	1400	8.10
11	A'	1393	1339	1.62
12	A'	1342	1290	1.63
13	A'	1132	1088	9.00
14	A'	1045	1004	0.25
15	A'	965	928	2.24
16	A'	889	854	4.03
17	A'	733	705	51.19
18	A'	523	503	10.22
19	A'	353	339	0.99
20	A'	164	158	0.70
21	A"	3136	3014	45.27
22	A"	3108	2987	0.28
23	A"	3079	2959	3.87
24	A"	1561	1500	11.12
25	A"	1365	1312	0.18
26	A"	1306	1255	0.07
27	A"	1160	1115	0.98
28	A"	903	868	0.76
29	A"	762	732	6.45
30	A"	727	699	53.86
31	A"	370	356	9.98
32	A"	240	231	0.03
33	A"	100	96	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	2.640	0.242	0.000
C2	1.447	0.434	0.000
C3	0.000	0.645	0.000
C4	-0.789	-0.689	0.000
C5	-2.307	-0.442	0.000
H6	3.689	0.072	0.000
H7	-0.285	1.233	0.886
H8	-0.285	1.233	-0.886
H9	-0.499	-1.269	0.885
H10	-0.499	-1.269	-0.885
H11	-2.854	-1.392	0.000
H12	-2.608	0.126	0.889
H13	-2.608	0.126	-0.889

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2080	2.6704	3.5526	4.9933	1.0628	3.2121	3.2121	3.5944	3.5944	5.7315	5.3235	5.3235
C2	1.2080		1.4624	2.5022	3.8546	2.2708	2.1025	2.1025	2.7336	2.7336	4.6727	4.1626	4.1626
C3	2.6704	1.4624		1.5501	2.5502	3.7331	1.1000	1.1000	2.1673	2.1673	3.5065	2.8036	2.8036
C4	3.5526	2.5022	1.5501		1.5377	4.5418	2.1750	2.1750	1.0967	1.0967	2.1816	2.1825	2.1825
C5	4.9933	3.8546	2.5502	1.5377		6.0174	2.7708	2.7708	2.1752	2.1752	1.0960	1.0973	1.0973
H6	1.0628	2.2708	3.7331	4.5418	6.0174		4.2332	4.2332	4.4858	4.4858	6.7046	6.3593	6.3593
H7	3.2121	2.1025	1.1000	2.1750	2.7708	4.2332		1.7711	2.5109	3.0721	3.7780	2.5732	3.1257
H8	3.2121	2.1025	1.1000	2.1750	2.7708	4.2332	1.7711		3.0721	2.5109	3.7780	3.1257	2.5732
H9	3.5944	2.7336	2.1673	1.0967	2.1752	4.4858	2.5109	3.0721		1.7691	2.5183	2.5282	3.0882
H10	3.5944	2.7336	2.1673	1.0967	2.1752	4.4858	3.0721	2.5109	1.7691		2.5183	3.0882	2.5282
H11	5.7315	4.6727	3.5065	2.1816	1.0960	6.7046	3.7780	3.7780	2.5183	2.5183		1.7762	1.7762
H12	5.3235	4.1626	2.8036	2.1825	1.0973	6.3593	2.5732	3.1257	2.5282	3.0882	1.7762		1.7778
H13	5.3235	4.1626	2.8036	2.1825	1.0973	6.3593	3.1257	2.5732	3.0882	2.5282	1.7762	1.7778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.145	C2	C1	H6	179.958
C2	C3	C4	112.284	C2	C3	H7	109.461
C2	C3	H8	109.461	C3	C4	C5	111.359
C3	C4	H9	108.730	C3	C4	H10	108.730
C4	C3	H7	109.136	C4	C3	H8	109.136
C4	C5	H11	110.739	C4	C5	H12	110.735
C4	C5	H13	110.735	C5	C4	H9	110.199
C5	C4	H10	110.199	H7	C3	H8	107.231
H9	C4	H10	107.524	H11	C5	H12	108.157
H11	C5	H13	108.157	H12	C5	H13	108.216

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

using model chemistry: B3PW91/3-21G

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	C	-0.400
2	C	0.127
3	C	-0.555
4	C	-0.414
5	C	-0.622
6	H	0.271
7	H	0.251
8	H	0.251
9	H	0.228
10	H	0.228
11	H	0.215
12	H	0.210
13	H	0.210

	x	y	z	Total
	-0.821	-0.085	0.000	0.826
CHELPG
AIM
ESP

	x	y	z
x	10.123	-0.131	0.000
y	-0.131	5.235	0.000
z	0.000	0.000	4.956

<r²>	166.349
(<r²>)^1/2	12.898

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

using model chemistry: B3PW91/3-21G

States and conformations

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