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	hartrees
Energy at 0K	-234.619456
Energy at 298.15K	-234.628871
Nuclear repulsion energy	209.744533

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3483	3359	71.95
2	A'	3104	2993	41.66
3	A'	3039	2930	59.92
4	A'	3032	2923	23.83
5	A'	3022	2914	14.02
6	A'	3016	2908	19.58
7	A'	2219	2139	13.06
8	A'	1515	1461	7.38
9	A'	1503	1449	1.13
10	A'	1495	1441	0.84
11	A'	1480	1427	1.66
12	A'	1420	1369	2.85
13	A'	1398	1347	1.18
14	A'	1359	1310	2.47
15	A'	1277	1232	4.89
16	A'	1123	1083	2.87
17	A'	1060	1022	0.14
18	A'	1021	985	1.31
19	A'	948	914	0.23
20	A'	903	871	2.65
21	A'	634	612	62.46
22	A'	519	501	8.10
23	A'	382	368	0.07
24	A'	278	268	1.57
25	A'	123	118	0.04
26	A"	3100	2989	71.93
27	A"	3083	2973	25.80
28	A"	3052	2943	0.18
29	A"	3043	2934	8.98
30	A"	1506	1452	8.77
31	A"	1329	1281	0.11
32	A"	1313	1266	0.75
33	A"	1241	1197	0.01
34	A"	1134	1094	0.16
35	A"	936	903	0.13
36	A"	795	767	0.69
37	A"	737	711	2.22
38	A"	625	603	64.53
39	A"	363	350	7.58
40	A"	248	240	0.04
41	A"	114	110	0.00
42	A"	91	87	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.317	2.615	0.000
H2	2.318	3.058	0.000
H3	0.787	2.988	0.885
H4	0.787	2.988	-0.885
C5	1.384	1.084	0.000
H6	1.949	0.742	0.879
H7	1.949	0.742	-0.879
C8	0.000	0.424	0.000
H9	-0.569	0.752	0.879
H10	-0.569	0.752	-0.879
C11	0.078	-1.118	0.000
H12	0.645	-1.455	0.878
H13	0.645	-1.455	-0.878
C14	-2.323	-2.295	0.000
H15	-3.282	-2.761	0.000
C16	-1.233	-1.768	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16
C1		1.0952	1.0963	1.0963	1.5329	2.1632	2.1632	2.5565	2.7930	2.7930	3.9329	4.2181	4.2181	6.1123	7.0747	5.0709
H2	1.0952		1.7696	1.7696	2.1845	2.5045	2.5045	3.5093	3.7986	3.7986	4.7388	4.8934	4.8934	7.0854	8.0764	5.9921
H3	1.0963	1.7696		1.7690	2.1830	2.5286	3.0826	2.8245	2.6154	3.1543	4.2594	4.4458	4.7826	6.1944	7.0988	5.2426
H4	1.0963	1.7696	1.7690		2.1830	3.0826	2.5286	2.8245	3.1543	2.6154	4.2594	4.7826	4.4458	6.1944	7.0988	5.2426
C5	1.5329	2.1845	2.1830	2.1830		1.0989	1.0989	1.5333	2.1674	2.1674	2.5594	2.7865	2.7865	5.0159	6.0459	3.8706
H6	2.1632	2.5045	2.5286	3.0826	1.0989		1.7570	2.1614	2.5183	3.0708	2.7803	2.5554	3.1011	5.3149	6.3566	4.1471
H7	2.1632	2.5045	3.0826	2.5286	1.0989	1.7570		2.1614	3.0708	2.5183	2.7803	3.1011	2.5554	5.3149	6.3566	4.1471
C8	2.5565	3.5093	2.8245	2.8245	1.5333	2.1614	2.1614		1.0973	1.0973	1.5435	2.1724	2.1724	3.5763	4.5732	2.5149
H9	2.7930	3.7986	2.6154	3.1543	2.1674	2.5183	3.0708	1.0973		1.7576	2.1651	2.5194	3.0716	3.6241	4.5247	2.7502
H10	2.7930	3.7986	3.1543	2.6154	2.1674	3.0708	2.5183	1.0973	1.7576		2.1651	3.0716	2.5194	3.6241	4.5247	2.7502
C11	3.9329	4.7388	4.2594	4.2594	2.5594	2.7803	2.7803	1.5435	2.1651	2.1651		1.0985	1.0985	2.6745	3.7406	1.4638
H12	4.2181	4.8934	4.4458	4.7826	2.7865	2.5554	3.1011	2.1724	2.5194	3.0716	1.0985		1.7568	3.2071	4.2304	2.0967
H13	4.2181	4.8934	4.7826	4.4458	2.7865	3.1011	2.5554	2.1724	3.0716	2.5194	1.0985	1.7568		3.2071	4.2304	2.0967
C14	6.1123	7.0854	6.1944	6.1944	5.0159	5.3149	5.3149	3.5763	3.6241	3.6241	2.6745	3.2071	3.2071		1.0660	1.2108
H15	7.0747	8.0764	7.0988	7.0988	6.0459	6.3566	6.3566	4.5732	4.5247	4.5247	3.7406	4.2304	4.2304	1.0660		2.2768
C16	5.0709	5.9921	5.2426	5.2426	3.8706	4.1471	4.1471	2.5149	2.7502	2.7502	1.4638	2.0967	2.0967	1.2108	2.2768

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.453	C1	C5	H7	109.453
C1	C5	C8	112.973	H2	C1	H3	107.701
H2	C1	H4	107.701	H2	C1	C5	111.354
H3	C1	H4	107.571	H3	C1	C5	111.167
H4	C1	C5	111.167	C5	C8	H9	109.852
C5	C8	H10	109.852	C5	C8	C11	112.577
H6	C5	H7	106.153	H6	C5	C8	109.290
H7	C5	C8	109.290	C8	C11	H12	109.466
C8	C11	H13	109.466	C8	C11	C16	113.467
H9	C8	H10	106.426	H9	C8	C11	108.969
H10	C8	C11	108.969	C11	C16	C14	179.442
H12	C11	H13	106.196	H12	C11	C16	108.994
H13	C11	C16	108.994	H15	C14	C16	179.916

All results from a given calculation for C₆H₁₀ (1-Hexyne)

using model chemistry: B3LYP/6-31+G**

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	ESP
1	C	-0.599	-0.220
2	H	0.146	0.054
3	H	0.147	0.044
4	H	0.147	0.044
5	C	-0.089	0.175
6	H	0.137	-0.039
7	H	0.137	-0.039
8	C	-0.300	0.096
9	H	0.150	-0.004
10	H	0.150	-0.004
11	C	-0.311	-0.167
12	H	0.167	0.082
13	H	0.167	0.082
14	C	-0.473	-0.549
15	H	0.196	0.324
16	C	0.228	0.123

	x	y	z	Total
	0.778	0.587	0.000	0.974
CHELPG
AIM
ESP	0.739	0.540	0.000	0.915

	x	y	z
x	11.953	2.522	0.000
y	2.522	11.017	0.000
z	0.000	0.000	7.994

<r²>	268.901
(<r²>)^1/2	16.398

All results from a given calculation for C6H10 (1-Hexyne)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₀ (1-Hexyne)