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	hartrees
Energy at 0K	-32.932429
Energy at 298.15K	-32.939560
HF Energy	-32.932429
Nuclear repulsion energy	82.779594

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3482	3372	64.54
2	A'	3115	3017	73.73
3	A'	3052	2956	41.36
4	A'	3033	2937	42.29
5	A'	3026	2931	31.64
6	A'	2185	2116	5.97
7	A'	1518	1470	13.37
8	A'	1505	1457	1.49
9	A'	1495	1448	2.10
10	A'	1426	1381	6.31
11	A'	1382	1339	2.32
12	A'	1313	1271	2.67
13	A'	1115	1080	7.00
14	A'	1056	1023	0.15
15	A'	961	930	4.00
16	A'	875	847	4.88
17	A'	690	668	94.35
18	A'	506	490	5.78
19	A'	337	326	0.53
20	A'	148	143	0.27
21	A"	3124	3025	146.52
22	A"	3094	2997	0.30
23	A"	3071	2974	6.10
24	A"	1510	1463	11.27
25	A"	1319	1278	0.01
26	A"	1258	1218	0.00
27	A"	1115	1080	0.38
28	A"	868	841	0.98
29	A"	747	724	5.56
30	A"	685	663	98.26
31	A"	316	306	5.86
32	A"	222	215	0.01
33	A"	96	93	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	2.702	0.181	0.000
C2	1.475	0.426	0.000
C3	0.000	0.658	0.000
C4	-0.816	-0.677	0.000
C5	-2.348	-0.410	0.000
H6	3.752	-0.022	0.000
H7	-0.276	1.258	0.887
H8	-0.276	1.258	-0.887
H9	-0.532	-1.272	0.886
H10	-0.532	-1.272	-0.886
H11	-2.916	-1.356	0.000
H12	-2.650	0.167	0.893
H13	-2.650	0.167	-0.893

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2510	2.7439	3.6215	5.0840	1.0698	3.2890	3.2890	3.6543	3.6543	5.8241	5.4266	5.4266
C2	1.2510		1.4934	2.5434	3.9132	2.3208	2.1323	2.1323	2.7743	2.7743	4.7388	4.2294	4.2294
C3	2.7439	1.4934		1.5650	2.5790	3.8136	1.1058	1.1058	2.1891	2.1891	3.5436	2.8398	2.8398
C4	3.6215	2.5434	1.5650		1.5543	4.6154	2.1957	2.1957	1.1045	1.1045	2.2063	2.2077	2.2077
C5	5.0840	3.9132	2.5790	1.5543		6.1122	2.8029	2.8029	2.1965	2.1965	1.1037	1.1056	1.1056
H6	1.0698	2.3208	3.8136	4.6154	6.1122		4.3193	4.3193	4.5498	4.5498	6.8000	6.4676	6.4676
H7	3.2890	2.1323	1.1058	2.1957	2.8029	4.3193		1.7743	2.5420	3.0995	3.8187	2.6126	3.1616
H8	3.2890	2.1323	1.1058	2.1957	2.8029	4.3193	1.7743		3.0995	2.5420	3.8187	3.1616	2.6126
H9	3.6543	2.7743	2.1891	1.1045	2.1965	4.5498	2.5420	3.0995		1.7725	2.5445	2.5607	3.1184
H10	3.6543	2.7743	2.1891	1.1045	2.1965	4.5498	3.0995	2.5420	1.7725		2.5445	3.1184	2.5607
H11	5.8241	4.7388	3.5436	2.2063	1.1037	6.8000	3.8187	3.8187	2.5445	2.5445		1.7853	1.7853
H12	5.4266	4.2294	2.8398	2.2077	1.1056	6.4676	2.6126	3.1616	2.5607	3.1184	1.7853		1.7867
H13	5.4266	4.2294	2.8398	2.2077	1.1056	6.4676	3.1616	2.6126	3.1184	2.5607	1.7853	1.7867

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.625	C2	C1	H6	179.643
C2	C3	C4	112.508	C2	C3	H7	109.338
C2	C3	H8	109.338	C3	C4	C5	111.540
C3	C4	H9	108.959	C3	C4	H10	108.959
C4	C3	H7	109.394	C4	C3	H8	109.394
C4	C5	H11	111.074	C4	C5	H12	111.077
C4	C5	H13	111.077	C5	C4	H9	110.261
C5	C4	H10	110.261	H7	C3	H8	106.700
H9	C4	H10	106.727	H11	C5	H12	107.826
H11	C5	H13	107.826	H12	C5	H13	107.807

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

using model chemistry: B3LYP/CEP-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	-0.434
2	C	-0.422
3	C	0.115
4	C	-0.262
5	C	-0.381
6	H	0.421
7	H	0.134
8	H	0.134
9	H	0.136
10	H	0.136
11	H	0.178
12	H	0.122
13	H	0.122

	x	y	z	Total
	-1.078	-0.050	0.000	1.079
CHELPG
AIM
ESP

	x	y	z
x	11.342	-0.254	0.000
y	-0.254	5.820	0.000
z	0.000	0.000	5.251

<r²>	137.737
(<r²>)^1/2	11.736

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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