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	hartrees
Energy at 0K	-234.559161
Energy at 298.15K	-234.568553
Nuclear repulsion energy	210.541862

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3508	3361	71.78
2	A'	3138	3007	35.51
3	A'	3064	2936	48.88
4	A'	3051	2924	24.16
5	A'	3049	2921	10.83
6	A'	3043	2916	18.47
7	A'	2239	2145	15.76
8	A'	1490	1428	8.28
9	A'	1477	1416	0.73
10	A'	1471	1409	0.90
11	A'	1453	1392	2.44
12	A'	1400	1342	2.77
13	A'	1392	1334	1.42
14	A'	1343	1287	1.54
15	A'	1255	1203	3.65
16	A'	1128	1081	2.74
17	A'	1088	1043	0.22
18	A'	1051	1007	1.43
19	A'	962	922	0.31
20	A'	913	875	2.48
21	A'	646	619	49.28
22	A'	512	491	7.00
23	A'	385	369	0.04
24	A'	270	258	1.53
25	A'	119	114	0.06
26	A"	3131	3000	62.46
27	A"	3116	2986	21.21
28	A"	3088	2959	0.03
29	A"	3076	2947	5.92
30	A"	1479	1417	7.69
31	A"	1318	1263	0.15
32	A"	1302	1248	0.26
33	A"	1229	1177	0.01
34	A"	1119	1072	0.39
35	A"	925	886	0.06
36	A"	785	752	0.79
37	A"	728	698	2.68
38	A"	622	596	51.68
39	A"	334	320	6.38
40	A"	246	235	0.05
41	A"	114	109	0.00
42	A"	88	84	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.293	2.604	0.000
H2	2.292	3.056	0.000
H3	0.759	2.973	0.886
H4	0.759	2.973	-0.886
C5	1.371	1.083	0.000
H6	1.939	0.744	0.879
H7	1.939	0.744	-0.879
C8	0.000	0.418	0.000
H9	-0.574	0.742	0.880
H10	-0.574	0.742	-0.880
C11	0.092	-1.112	0.000
H12	0.659	-1.449	0.880
H13	0.659	-1.449	-0.880
C14	-2.308	-2.282	0.000
H15	-3.269	-2.748	0.000
C16	-1.212	-1.766	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16
C1		1.0971	1.0984	1.0984	1.5233	2.1572	2.1572	2.5399	2.7795	2.7795	3.9055	4.1960	4.1960	6.0699	7.0331	5.0375
H2	1.0971		1.7731	1.7731	2.1774	2.4990	2.4990	3.4948	3.7872	3.7872	4.7131	4.8721	4.8721	7.0471	8.0389	5.9612
H3	1.0984	1.7731		1.7725	2.1757	2.5228	3.0793	2.8092	2.5991	3.1422	4.2333	4.4235	4.7632	6.1494	7.0535	5.2092
H4	1.0984	1.7731	1.7725		2.1757	3.0793	2.5228	2.8092	3.1422	2.5991	4.2333	4.7632	4.4235	6.1494	7.0535	5.2092
C5	1.5233	2.1774	2.1757	2.1757		1.1006	1.1006	1.5238	2.1616	2.1616	2.5405	2.7737	2.7737	4.9861	6.0177	3.8460
H6	2.1572	2.4990	2.5228	3.0793	1.1006		1.7589	2.1539	2.5128	3.0673	2.7620	2.5390	3.0893	5.2884	6.3320	4.1235
H7	2.1572	2.4990	3.0793	2.5228	1.1006	1.7589		2.1539	3.0673	2.5128	2.7620	3.0893	2.5390	5.2884	6.3320	4.1235
C8	2.5399	3.4948	2.8092	2.8092	1.5238	2.1539	2.1539		1.0990	1.0990	1.5327	2.1667	2.1667	3.5523	4.5514	2.4981
H9	2.7795	3.7872	2.5991	3.1422	2.1616	2.5128	3.0673	1.0990		1.7591	2.1573	2.5139	3.0688	3.5955	4.4970	2.7336
H10	2.7795	3.7872	3.1422	2.5991	2.1616	3.0673	2.5128	1.0990	1.7591		2.1573	3.0688	2.5139	3.5955	4.4970	2.7336
C11	3.9055	4.7131	4.2333	4.2333	2.5405	2.7620	2.7620	1.5327	2.1573	2.1573		1.1001	1.1001	2.6700	3.7383	1.4590
H12	4.1960	4.8721	4.4235	4.7632	2.7737	2.5390	3.0893	2.1667	2.5139	3.0688	1.1001		1.7610	3.2049	4.2301	2.0921
H13	4.1960	4.8721	4.7632	4.4235	2.7737	3.0893	2.5390	2.1667	3.0688	2.5139	1.1001	1.7610		3.2049	4.2301	2.0921
C14	6.0699	7.0471	6.1494	6.1494	4.9861	5.2884	5.2884	3.5523	3.5955	3.5955	2.6700	3.2049	3.2049		1.0683	1.2112
H15	7.0331	8.0389	7.0535	7.0535	6.0177	6.3320	6.3320	4.5514	4.4970	4.4970	3.7383	4.2301	4.2301	1.0683		2.2795
C16	5.0375	5.9612	5.2092	5.2092	3.8460	4.1235	4.1235	2.4981	2.7336	2.7336	1.4590	2.0921	2.0921	1.2112	2.2795

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.547	C1	C5	H7	109.547
C1	C5	C8	112.926	H2	C1	H3	107.727
H2	C1	H4	107.727	H2	C1	C5	111.357
H3	C1	H4	107.583	H3	C1	C5	111.135
H4	C1	C5	111.135	C5	C8	H9	109.943
C5	C8	H10	109.943	C5	C8	C11	112.442
H6	C5	H7	106.084	H6	C5	C8	109.253
H7	C5	C8	109.253	C8	C11	H12	109.672
C8	C11	H13	109.672	C8	C11	C16	113.210
H9	C8	H10	106.320	H9	C8	C11	108.999
H10	C8	C11	108.999	C11	C16	C14	178.577
H12	C11	H13	106.330	H12	C11	C16	108.860
H13	C11	C16	108.860	H15	C14	C16	179.353

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.428
2	H	-0.122
3	H	-0.113
4	H	-0.113
5	C	0.640
6	H	-0.288
7	H	-0.288
8	C	0.530
9	H	-0.345
10	H	-0.345
11	C	0.418
12	H	-0.135
13	H	-0.135
14	C	0.903
15	H	-0.686
16	C	-0.350

	x	y	z	Total
	0.803	0.610	0.000	1.008
CHELPG
AIM
ESP

	x	y	z
x	12.446	2.461	0.000
y	2.461	12.011	0.000
z	0.000	0.000	8.808

<r²>	265.811
(<r²>)^1/2	16.304

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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