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	hartrees
Energy at 0K	-233.352241
Energy at 298.15K
HF Energy	-233.352241
Nuclear repulsion energy	208.833701

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3061	3027	0.00
2	A	3060	3027	3.55
3	A	2977	2944	25.67
4	A	2976	2944	0.00
5	A	2946	2913	15.21
6	A	2320	2294	0.01
7	A	1429	1414	1.65
8	A	1414	1399	0.00
9	A	1396	1381	8.54
10	A	1334	1319	11.42
11	A	1285	1271	0.94
12	A	1226	1212	0.00
13	A	1064	1052	0.83
14	A	1043	1032	0.00
15	A	991	980	0.00
16	A	753	745	0.00
17	A	699	692	0.00
18	A	421	416	6.79
19	A	396	391	0.00
20	A	218	216	0.00
21	A	84	83	1.88
22	A	12i	12i	0.00
23	B	3061	3027	24.88
24	B	3060	3026	32.89
25	B	2976	2944	20.23
26	B	2975	2943	7.82
27	B	2947	2915	25.94
28	B	1430	1414	7.52
29	B	1415	1399	20.66
30	B	1396	1380	0.13
31	B	1334	1319	0.30
32	B	1317	1302	16.23
33	B	1228	1214	0.25
34	B	1156	1144	8.66
35	B	1058	1046	1.05
36	B	1056	1045	6.11
37	B	924	914	4.33
38	B	753	745	6.55
39	B	553	547	0.98
40	B	278	275	5.18
41	B	206	204	0.23
42	B	151	149	4.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.604	-0.576
C2	-0.000	-0.604	-0.576
C3	0.000	2.044	-0.543
C4	-0.000	-2.044	-0.543
C5	-0.000	2.599	0.867
C6	0.000	-2.599	0.867
H7	0.879	2.423	-1.093
H8	-0.878	2.423	-1.094
H9	-0.879	-2.423	-1.093
H10	0.878	-2.423	-1.094
H11	-0.000	3.697	0.859
H12	-0.886	2.257	1.419
H13	0.886	2.258	1.420
H14	0.000	-3.697	0.859
H15	0.886	-2.257	1.419
H16	-0.886	-2.258	1.420

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2080	1.4400	2.6479	2.4621	3.5130	2.0853	2.0853	3.1942	3.1941	3.4102	2.7386	2.7387	4.5346	3.5991	3.5993
C2	1.2080		2.6479	1.4400	3.5130	2.4621	3.1942	3.1941	2.0853	2.0853	4.5346	3.5991	3.5993	3.4102	2.7386	2.7387
C3	1.4400	2.6479		4.0873	1.5155	4.8519	1.1040	1.1040	4.5855	4.5854	2.1682	2.1636	2.1636	5.9098	4.8098	4.8100
C4	2.6479	1.4400	4.0873		4.8519	1.5155	4.5855	4.5854	1.1040	1.1040	5.9098	4.8098	4.8100	2.1682	2.1636	2.1636
C5	2.4621	3.5130	1.5155	4.8519		5.1976	2.1556	2.1556	5.4620	5.4623	1.0987	1.0984	1.0984	6.2963	4.9672	4.9672
C6	3.5130	2.4621	4.8519	1.5155	5.1976		5.4620	5.4623	2.1556	2.1556	6.2963	4.9672	4.9672	1.0987	1.0984	1.0984
H7	2.0853	3.1942	1.1040	4.5855	2.1556	5.4620		1.7570	5.1550	4.8462	2.4917	3.0748	2.5181	6.4841	5.3120	5.5977
H8	2.0853	3.1941	1.1040	4.5854	2.1556	5.4623	1.7570		4.8462	5.1547	2.4916	2.5182	3.0748	6.4844	5.5978	5.3127
H9	3.1942	2.0853	4.5855	1.1040	5.4620	2.1556	5.1550	4.8462		1.7570	6.4841	5.3120	5.5977	2.4917	3.0748	2.5181
H10	3.1941	2.0853	4.5854	1.1040	5.4623	2.1556	4.8462	5.1547	1.7570		6.4844	5.5978	5.3127	2.4916	2.5182	3.0748
H11	3.4102	4.5346	2.1682	5.9098	1.0987	6.2963	2.4917	2.4916	6.4841	6.4844		1.7811	1.7811	7.3950	6.0465	6.0465
H12	2.7386	3.5991	2.1636	4.8098	1.0984	4.9672	3.0748	2.5182	5.3120	5.5978	1.7811		1.7721	6.0465	4.8504	4.5149
H13	2.7387	3.5993	2.1636	4.8100	1.0984	4.9672	2.5181	3.0748	5.5977	5.3127	1.7811	1.7721		6.0465	4.5149	4.8501
H14	4.5346	3.4102	5.9098	2.1682	6.2963	1.0987	6.4841	6.4844	2.4917	2.4916	7.3950	6.0465	6.0465		1.7811	1.7811
H15	3.5991	2.7386	4.8098	2.1636	4.9672	1.0984	5.3120	5.5978	3.0748	2.5182	6.0465	4.8504	4.5149	1.7811		1.7721
H16	3.5993	2.7387	4.8100	2.1636	4.9672	1.0984	5.5977	5.3127	2.5181	3.0748	6.0465	4.5149	4.8501	1.7811	1.7721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.682	C1	C3	C5	112.808
C1	C3	H7	109.401	C1	C3	H8	109.399
C2	C1	C3	178.682	C2	C4	C6	112.808
C2	C4	H9	109.401	C2	C4	H10	109.399
C3	C5	H11	111.073	C3	C5	H12	110.725
C3	C5	H13	110.725	C4	C6	H14	111.073
C4	C6	H15	110.725	C4	C6	H16	110.725
C5	C3	H7	109.757	C5	C3	H8	109.758
C6	C4	H9	109.757	C6	C4	H10	109.758
H7	C3	H8	105.454	H9	C4	H10	105.454
H11	C5	H12	108.325	H11	C5	H13	108.325
H12	C5	H13	107.548	H14	C6	H15	108.325
H14	C6	H16	108.325	H15	C6	H15	0.000

All results from a given calculation for C₆H₁₀ (3-Hexyne)

using model chemistry: LSDA/cc-pVTZ

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	0.010
2	C	0.010
3	C	-0.278
4	C	-0.278
5	C	-0.336
6	C	-0.336
7	H	0.125
8	H	0.125
9	H	0.125
10	H	0.125
11	H	0.112
12	H	0.121
13	H	0.121
14	H	0.112
15	H	0.121
16	H	0.121

<r²>	266.934
(<r²>)^1/2	16.338

All results from a given calculation for C6H10 (3-Hexyne)

using model chemistry: LSDA/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₀ (3-Hexyne)