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	hartrees
Energy at 0K	-234.453978
Energy at 298.15K	-234.463529
Nuclear repulsion energy	209.779663

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3518	3369	58.68
2	A'	3135	3003	40.75
3	A'	3055	2925	55.70
4	A'	3047	2918	24.16
5	A'	3032	2904	23.83
6	A'	3031	2902	12.66
7	A'	2236	2142	5.30
8	A'	1553	1487	10.43
9	A'	1541	1476	2.11
10	A'	1534	1469	0.54
11	A'	1521	1457	1.71
12	A'	1458	1396	5.69
13	A'	1410	1350	0.74
14	A'	1388	1329	3.39
15	A'	1316	1261	0.94
16	A'	1151	1102	6.91
17	A'	1092	1046	0.35
18	A'	1050	1005	0.74
19	A'	966	925	0.09
20	A'	926	887	4.62
21	A'	693	663	61.72
22	A'	530	508	9.43
23	A'	389	373	0.06
24	A'	281	269	1.02
25	A'	124	119	0.08
26	A"	3131	2999	69.84
27	A"	3109	2978	31.68
28	A"	3071	2941	0.01
29	A"	3064	2935	10.70
30	A"	1544	1479	9.76
31	A"	1349	1292	0.06
32	A"	1339	1282	0.85
33	A"	1271	1217	0.31
34	A"	1166	1117	0.00
35	A"	966	925	1.04
36	A"	821	786	0.42
37	A"	758	726	5.79
38	A"	682	653	65.12
39	A"	368	353	6.89
40	A"	246	235	0.04
41	A"	112	108	0.00
42	A"	90	86	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.318	2.609	0.000
H2	2.320	3.054	0.000
H3	0.788	2.980	0.885
H4	0.788	2.980	-0.885
C5	1.386	1.079	0.000
H6	1.950	0.736	0.880
H7	1.950	0.736	-0.880
C8	0.000	0.423	0.000
H9	-0.568	0.753	0.880
H10	-0.568	0.753	-0.880
C11	0.078	-1.118	0.000
H12	0.651	-1.450	0.879
H13	0.651	-1.450	-0.879
C14	-2.329	-2.286	0.000
H15	-3.290	-2.744	0.000
C16	-1.232	-1.766	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16
C1		1.0958	1.0969	1.0969	1.5319	2.1644	2.1644	2.5529	2.7890	2.7890	3.9288	4.2064	4.2064	6.1049	7.0641	5.0644
H2	1.0958		1.7713	1.7713	2.1843	2.5068	2.5068	3.5074	3.7957	3.7957	4.7363	4.8824	4.8824	7.0801	8.0680	5.9872
H3	1.0969	1.7713		1.7706	2.1811	2.5280	3.0832	2.8182	2.6071	3.1486	4.2529	4.4321	4.7702	6.1831	7.0840	5.2335
H4	1.0969	1.7713	1.7706		2.1811	3.0832	2.5280	2.8182	3.1486	2.6071	4.2529	4.7702	4.4321	6.1831	7.0840	5.2335
C5	1.5319	2.1843	2.1811	2.1811		1.1001	1.1001	1.5335	2.1681	2.1681	2.5574	2.7761	2.7761	5.0128	6.0406	3.8665
H6	2.1644	2.5068	2.5280	3.0832	1.1001		1.7596	2.1623	2.5186	3.0726	2.7779	2.5424	3.0912	5.3122	6.3521	4.1426
H7	2.1644	2.5068	3.0832	2.5280	1.1001	1.7596		2.1623	3.0726	2.5186	2.7779	3.0912	2.5424	5.3122	6.3521	4.1426
C8	2.5529	3.5074	2.8182	2.8182	1.5335	2.1623	2.1623		1.0984	1.0984	1.5438	2.1689	2.1689	3.5729	4.5673	2.5121
H9	2.7890	3.7957	2.6071	3.1486	2.1681	2.5186	3.0726	1.0984		1.7603	2.1671	2.5181	3.0715	3.6213	4.5187	2.7499
H10	2.7890	3.7957	3.1486	2.6071	2.1681	3.0726	2.5186	1.0984	1.7603		2.1671	3.0715	2.5181	3.6213	4.5187	2.7499
C11	3.9288	4.7363	4.2529	4.2529	2.5574	2.7779	2.7779	1.5438	2.1671	2.1671		1.1000	1.1000	2.6756	3.7404	1.4616
H12	4.2064	4.8824	4.4321	4.7702	2.7761	2.5424	3.0912	2.1689	2.5181	3.0715	1.1000		1.7573	3.2179	4.2408	2.1023
H13	4.2064	4.8824	4.7702	4.4321	2.7761	3.0912	2.5424	2.1689	3.0715	2.5181	1.1000	1.7573		3.2179	4.2408	2.1023
C14	6.1049	7.0801	6.1831	6.1831	5.0128	5.3122	5.3122	3.5729	3.6213	3.6213	2.6756	3.2179	3.2179		1.0647	1.2141
H15	7.0641	8.0680	7.0840	7.0840	6.0406	6.3521	6.3521	4.5673	4.5187	4.5187	3.7404	4.2408	4.2408	1.0647		2.2788
C16	5.0644	5.9872	5.2335	5.2335	3.8665	4.1426	4.1426	2.5121	2.7499	2.7499	1.4616	2.1023	2.1023	1.2141	2.2788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.546	C1	C5	H7	109.546
C1	C5	C8	112.775	H2	C1	H3	107.774
H2	C1	H4	107.774	H2	C1	C5	111.382
H3	C1	H4	107.630	H3	C1	C5	111.056
H4	C1	C5	111.056	C5	C8	H9	109.821
C5	C8	H10	109.821	C5	C8	C11	112.410
H6	C5	H7	106.212	H6	C5	C8	109.275
H7	C5	C8	109.275	C8	C11	H12	109.093
C8	C11	H13	109.093	C8	C11	C16	113.383
H9	C8	H10	106.512	H9	C8	C11	109.048
H10	C8	C11	109.048	C11	C16	C14	179.074
H12	C11	H13	106.018	H12	C11	C16	109.494
H13	C11	C16	109.494	H15	C14	C16	179.862

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

using model chemistry: B3PW91/6-31G

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	-0.479
2	H	0.159
3	H	0.160
4	H	0.160
5	C	-0.297
6	H	0.154
7	H	0.154
8	C	-0.288
9	H	0.167
10	H	0.167
11	C	-0.371
12	H	0.191
13	H	0.191
14	C	-0.502
15	H	0.263
16	C	0.172

	x	y	z	Total
	0.682	0.530	0.000	0.864
CHELPG
AIM
ESP

<r²>	267.521
(<r²>)^1/2	16.356

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

using model chemistry: B3PW91/6-31G

States and conformations

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