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	hartrees
Energy at 0K	-233.270676
Energy at 298.15K	-233.279969
Nuclear repulsion energy	211.242105

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3410	3358	89.77
2	A'	3068	3022	22.11
3	A'	2975	2930	43.33
4	A'	2972	2928	23.56
5	A'	2952	2908	7.04
6	A'	2948	2904	17.72
7	A'	2190	2157	19.22
8	A'	1443	1421	13.84
9	A'	1429	1408	2.76
10	A'	1421	1399	0.63
11	A'	1399	1378	2.74
12	A'	1356	1335	8.26
13	A'	1345	1325	2.42
14	A'	1296	1276	2.11
15	A'	1210	1192	0.81
16	A'	1105	1088	5.04
17	A'	1081	1065	0.77
18	A'	1047	1031	3.04
19	A'	965	951	0.00
20	A'	895	882	4.74
21	A'	591	582	64.13
22	A'	513	505	7.94
23	A'	383	377	0.01
24	A'	271	267	1.68
25	A'	116	115	0.03
26	A"	3054	3008	30.00
27	A"	3024	2979	27.64
28	A"	2992	2947	1.62
29	A"	2982	2937	5.04
30	A"	1435	1413	14.11
31	A"	1267	1248	0.17
32	A"	1252	1233	1.12
33	A"	1184	1166	0.20
34	A"	1078	1062	0.08
35	A"	896	882	0.58
36	A"	765	753	0.94
37	A"	718	707	4.35
38	A"	576	568	67.63
39	A"	365	359	8.10
40	A"	256	252	0.06
41	A"	119	117	0.00
42	A"	95	94	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.279	2.587	0.000
H2	2.277	3.057	0.000
H3	0.737	2.955	0.889
H4	0.737	2.955	-0.889
C5	1.362	1.078	0.000
H6	1.933	0.730	0.884
H7	1.933	0.730	-0.884
C8	0.000	0.422	0.000
H9	-0.579	0.752	0.884
H10	-0.579	0.752	-0.884
C11	0.089	-1.098	0.000
H12	0.673	-1.430	0.883
H13	0.673	-1.430	-0.883
C14	-2.290	-2.287	0.000
H15	-3.256	-2.761	0.000
C16	-1.197	-1.753	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16
C1		1.1027	1.1047	1.1047	1.5117	2.1584	2.1584	2.5149	2.7569	2.7569	3.8729	4.1571	4.1571	6.0416	7.0122	4.9966
H2	1.1027		1.7814	1.7814	2.1808	2.5132	2.5132	3.4826	3.7747	3.7747	4.6963	4.8460	4.8460	7.0299	8.0288	5.9331
H3	1.1047	1.7814		1.7786	2.1690	2.5264	3.0864	2.7837	2.5653	3.1185	4.1996	4.3847	4.7293	6.1181	7.0285	5.1661
H4	1.1047	1.7814	1.7786		2.1690	3.0864	2.5264	2.7837	3.1185	2.5653	4.1996	4.7293	4.3847	6.1181	7.0285	5.1661
C5	1.5117	2.1808	2.1690	2.1690		1.1085	1.1085	1.5113	2.1571	2.1571	2.5209	2.7460	2.7460	4.9657	6.0049	3.8155
H6	2.1584	2.5132	2.5264	3.0864	1.1085		1.7673	2.1478	2.5123	3.0718	2.7430	2.5003	3.0613	5.2650	6.3163	4.0917
H7	2.1584	2.5132	3.0864	2.5264	1.1085	1.7673		2.1478	3.0718	2.5123	2.7430	3.0613	2.5003	5.2650	6.3163	4.0917
C8	2.5149	3.4826	2.7837	2.7837	1.5113	2.1478	2.1478		1.1072	1.1072	1.5226	2.1586	2.1586	3.5474	4.5533	2.4822
H9	2.7569	3.7747	2.5653	3.1185	2.1571	2.5123	3.0718	1.1072		1.7678	2.1568	2.5155	3.0739	3.5985	4.5046	2.7274
H10	2.7569	3.7747	3.1185	2.5653	2.1571	3.0718	2.5123	1.1072	1.7678		2.1568	3.0739	2.5155	3.5985	4.5046	2.7274
C11	3.8729	4.6963	4.1996	4.1996	2.5209	2.7430	2.7430	1.5226	2.1568	2.1568		1.1090	1.1090	2.6595	3.7354	1.4428
H12	4.1571	4.8460	4.3847	4.7293	2.7460	2.5003	3.0613	2.1586	2.5155	3.0739	1.1090		1.7655	3.2083	4.2412	2.0928
H13	4.1571	4.8460	4.7293	4.3847	2.7460	3.0613	2.5003	2.1586	3.0739	2.5155	1.1090	1.7655		3.2083	4.2412	2.0928
C14	6.0416	7.0299	6.1181	6.1181	4.9657	5.2650	5.2650	3.5474	3.5985	3.5985	2.6595	3.2083	3.2083		1.0760	1.2168
H15	7.0122	8.0288	7.0285	7.0285	6.0049	6.3163	6.3163	4.5533	4.5046	4.5046	3.7354	4.2412	4.2412	1.0760		2.2927
C16	4.9966	5.9331	5.1661	5.1661	3.8155	4.0917	4.0917	2.4822	2.7274	2.7274	1.4428	2.0928	2.0928	1.2168	2.2927

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.973	C1	C5	H7	109.973
C1	C5	C8	112.596	H2	C1	H3	107.608
H2	C1	H4	107.608	H2	C1	C5	112.109
H3	C1	H4	107.222	H3	C1	C5	111.037
H4	C1	C5	111.037	C5	C8	H9	109.973
C5	C8	H10	109.973	C5	C8	C11	112.379
H6	C5	H7	105.726	H6	C5	C8	109.168
H7	C5	C8	109.168	C8	C11	H12	109.204
C8	C11	H13	109.204	C8	C11	C16	113.631
H9	C8	H10	105.946	H9	C8	C11	109.180
H10	C8	C11	109.180	C11	C16	C14	179.097
H12	C11	H13	105.494	H12	C11	C16	109.494
H13	C11	C16	109.494	H15	C14	C16	179.973

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

using model chemistry: LSDA/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
1	C	-0.803
2	H	0.186
3	H	0.186
4	H	0.186
5	C	-0.170
6	H	0.178
7	H	0.178
8	C	-0.380
9	H	0.193
10	H	0.193
11	C	-1.026
12	H	0.209
13	H	0.209
14	C	-0.294
15	H	0.227
16	C	0.725

	x	y	z	Total
	0.808	0.625	0.000	1.022
CHELPG
AIM
ESP

	x	y	z
x	12.452	2.633	0.000
y	2.633	11.451	0.000
z	0.000	0.000	8.276

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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