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	hartrees
Energy at 0K	-234.475335
Energy at 298.15K	-234.484752
Nuclear repulsion energy	210.727973

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3499	3347	69.89
2	A'	3136	3000	35.81
3	A'	3062	2929	49.53
4	A'	3053	2920	28.39
5	A'	3045	2913	8.71
6	A'	3040	2908	23.91
7	A'	2236	2139	14.17
8	A'	1508	1442	8.44
9	A'	1496	1431	1.43
10	A'	1488	1423	0.69
11	A'	1470	1406	1.94
12	A'	1413	1351	3.85
13	A'	1396	1335	1.24
14	A'	1349	1290	2.35
15	A'	1264	1209	3.21
16	A'	1127	1078	3.33
17	A'	1081	1034	0.24
18	A'	1042	997	1.68
19	A'	959	918	0.18
20	A'	911	871	3.08
21	A'	647	619	60.27
22	A'	518	496	8.68
23	A'	381	364	0.03
24	A'	273	261	1.65
25	A'	119	114	0.03
26	A"	3131	2995	58.49
27	A"	3114	2979	26.73
28	A"	3083	2949	0.00
29	A"	3073	2940	8.19
30	A"	1500	1435	9.68
31	A"	1323	1265	0.09
32	A"	1306	1249	0.88
33	A"	1234	1180	0.02
34	A"	1125	1077	0.16
35	A"	929	889	0.20
36	A"	788	754	0.75
37	A"	732	700	2.59
38	A"	638	610	62.77
39	A"	365	349	8.29
40	A"	249	238	0.04
41	A"	114	109	0.00
42	A"	91	87	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.307	2.599	0.000
H2	2.304	3.045	0.000
H3	0.777	2.969	0.883
H4	0.777	2.969	-0.883
C5	1.376	1.077	0.000
H6	1.940	0.734	0.877
H7	1.940	0.734	-0.877
C8	0.000	0.422	0.000
H9	-0.569	0.750	0.877
H10	-0.569	0.750	-0.877
C11	0.082	-1.109	0.000
H12	0.648	-1.445	0.877
H13	0.648	-1.445	-0.877
C14	-2.313	-2.283	0.000
H15	-3.271	-2.747	0.000
C16	-1.223	-1.758	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16
C1		1.0929	1.0941	1.0941	1.5234	2.1550	2.1550	2.5383	2.7755	2.7755	3.9045	4.1899	4.1899	6.0768	7.0384	5.0379
H2	1.0929		1.7659	1.7659	2.1762	2.4980	2.4980	3.4911	3.7803	3.7803	4.7112	4.8657	4.8657	7.0500	8.0400	5.9592
H3	1.0941	1.7659		1.7651	2.1724	2.5191	3.0725	2.8047	2.5950	3.1353	4.2297	4.4162	4.7536	6.1566	7.0600	5.2080
H4	1.0941	1.7659	1.7651		2.1724	3.0725	2.5191	2.8047	3.1353	2.5950	4.2297	4.7536	4.4162	6.1566	7.0600	5.2080
C5	1.5234	2.1762	2.1724	2.1724		1.0968	1.0968	1.5238	2.1583	2.1583	2.5402	2.7675	2.7675	4.9894	6.0187	3.8461
H6	2.1550	2.4980	2.5191	3.0725	1.0968		1.7532	2.1514	2.5084	3.0606	2.7602	2.5338	3.0812	5.2872	6.3284	4.1212
H7	2.1550	2.4980	3.0725	2.5191	1.0968	1.7532		2.1514	3.0606	2.5084	2.7602	3.0812	2.5338	5.2872	6.3284	4.1212
C8	2.5383	3.4911	2.8047	2.8047	1.5238	2.1514	2.1514		1.0953	1.0953	1.5335	2.1626	2.1626	3.5590	4.5553	2.5002
H9	2.7755	3.7803	2.5950	3.1353	2.1583	2.5084	3.0606	1.0953		1.7541	2.1557	2.5098	3.0617	3.6067	4.5062	2.7364
H10	2.7755	3.7803	3.1353	2.5950	2.1583	3.0606	2.5084	1.0953	1.7541		2.1557	3.0617	2.5098	3.6067	4.5062	2.7364
C11	3.9045	4.7112	4.2297	4.2297	2.5402	2.7602	2.7602	1.5335	2.1557	2.1557		1.0965	1.0965	2.6665	3.7320	1.4572
H12	4.1899	4.8657	4.4162	4.7536	2.7675	2.5338	3.0812	2.1626	2.5098	3.0617	1.0965		1.7531	3.1991	4.2220	2.0896
H13	4.1899	4.8657	4.7536	4.4162	2.7675	3.0812	2.5338	2.1626	3.0617	2.5098	1.0965	1.7531		3.1991	4.2220	2.0896
C14	6.0768	7.0500	6.1566	6.1566	4.9894	5.2872	5.2872	3.5590	3.6067	3.6067	2.6665	3.1991	3.1991		1.0655	1.2094
H15	7.0384	8.0400	7.0600	7.0600	6.0187	6.3284	6.3284	4.5553	4.5062	4.5062	3.7320	4.2220	4.2220	1.0655		2.2749
C16	5.0379	5.9592	5.2080	5.2080	3.8461	4.1212	4.1212	2.5002	2.7364	2.7364	1.4572	2.0896	2.0896	1.2094	2.2749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.580	C1	C5	H7	109.580
C1	C5	C8	112.809	H2	C1	H3	107.692
H2	C1	H4	107.692	H2	C1	C5	111.500
H3	C1	H4	107.531	H3	C1	C5	111.120
H4	C1	C5	111.120	C5	C8	H9	109.907
C5	C8	H10	109.907	C5	C8	C11	112.372
H6	C5	H7	106.106	H6	C5	C8	109.272
H7	C5	C8	109.272	C8	C11	H12	109.507
C8	C11	H13	109.507	C8	C11	C16	113.413
H9	C8	H10	106.400	H9	C8	C11	109.035
H10	C8	C11	109.035	C11	C16	C14	179.245
H12	C11	H13	106.146	H12	C11	C16	109.004
H13	C11	C16	109.004	H15	C14	C16	179.858

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

using model chemistry: B1B95/6-31+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	-0.713
2	H	0.159
3	H	0.158
4	H	0.158
5	C	-0.135
6	H	0.153
7	H	0.153
8	C	-0.275
9	H	0.167
10	H	0.167
11	C	-1.112
12	H	0.185
13	H	0.185
14	C	-0.079
15	H	0.215
16	C	0.613

	x	y	z	Total
	0.776	0.594	0.000	0.977
CHELPG
AIM
ESP

	x	y	z
x	11.824	2.506	0.000
y	2.506	10.835	0.000
z	0.000	0.000	7.887

<r²>	265.851
(<r²>)^1/2	16.305

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

using model chemistry: B1B95/6-31+G**

States and conformations

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