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	hartrees
Energy at 0K	-234.544571
Energy at 298.15K
HF Energy	-234.544571
Nuclear repulsion energy	207.664771

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3142	3142	0.00
2	A	3136	3136	6.22
3	A	3089	3089	0.00
4	A	3057	3057	32.01
5	A	3052	3052	11.02
6	A	2395	2395	0.00
7	A	1513	1513	1.78
8	A	1501	1501	0.00
9	A	1486	1486	5.84
10	A	1410	1410	7.05
11	A	1349	1349	0.39
12	A	1287	1287	0.00
13	A	1103	1103	0.00
14	A	1097	1097	0.83
15	A	1007	1007	0.06
16	A	788	788	0.00
17	A	701	701	0.15
18	A	430	430	7.73
19	A	416	416	0.00
20	A	231	231	0.00
21	A	85	85	1.83
22	A	21i	21i	0.00
23	B	3143	3143	39.31
24	B	3135	3135	43.00
25	B	3088	3088	8.94
26	B	3056	3056	10.73
27	B	3052	3052	32.34
28	B	1512	1512	5.52
29	B	1501	1501	17.37
30	B	1485	1485	0.62
31	B	1409	1409	0.25
32	B	1358	1358	28.56
33	B	1289	1289	0.10
34	B	1169	1169	0.07
35	B	1115	1115	0.86
36	B	1088	1088	6.79
37	B	938	938	1.18
38	B	788	788	3.77
39	B	577	577	0.76
40	B	288	288	4.28
41	B	218	218	0.16
42	B	155	155	5.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.601	-0.578
C2	-0.000	-0.601	-0.578
C3	-0.000	2.066	-0.552
C4	0.000	-2.066	-0.552
C5	0.000	2.621	0.877
C6	-0.000	-2.621	0.877
H7	0.877	2.432	-1.093
H8	-0.877	2.432	-1.093
H9	-0.877	-2.432	-1.093
H10	0.877	-2.432	-1.093
H11	-0.000	3.713	0.865
H12	-0.883	2.280	1.419
H13	0.883	2.280	1.419
H14	0.000	-3.713	0.865
H15	0.883	-2.280	1.419
H16	-0.883	-2.280	1.419

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2022	1.4647	2.6669	2.4897	3.5358	2.0943	2.0943	3.1991	3.1989	3.4296	2.7547	2.7548	4.5485	3.6154	3.6156
C2	1.2022		2.6669	1.4647	3.5358	2.4897	3.1991	3.1989	2.0943	2.0943	4.5485	3.6154	3.6156	3.4296	2.7547	2.7548
C3	1.4647	2.6669		4.1313	1.5331	4.8999	1.0938	1.0938	4.6141	4.6141	2.1722	2.1705	2.1705	5.9493	4.8530	4.8531
C4	2.6669	1.4647	4.1313		4.8999	1.5331	4.6141	4.6141	1.0938	1.0938	5.9493	4.8530	4.8531	2.1722	2.1705	2.1705
C5	2.4897	3.5358	1.5331	4.8999		5.2427	2.1649	2.1649	5.4943	5.4942	1.0913	1.0908	1.0908	6.3340	5.0099	5.0101
C6	3.5358	2.4897	4.8999	1.5331	5.2427		5.4943	5.4942	2.1649	2.1649	6.3340	5.0099	5.0101	1.0913	1.0908	1.0908
H7	2.0943	3.1991	1.0938	4.6141	2.1649	5.4943		1.7538	5.1704	4.8638	2.4985	3.0713	2.5172	6.5083	5.3402	5.6228
H8	2.0943	3.1989	1.0938	4.6141	2.1649	5.4942	1.7538		4.8638	5.1703	2.4984	2.5172	3.0713	6.5082	5.6226	5.3403
H9	3.1991	2.0943	4.6141	1.0938	5.4943	2.1649	5.1704	4.8638		1.7538	6.5083	5.3402	5.6228	2.4985	3.0713	2.5172
H10	3.1989	2.0943	4.6141	1.0938	5.4942	2.1649	4.8638	5.1703	1.7538		6.5082	5.6226	5.3403	2.4984	2.5172	3.0713
H11	3.4296	4.5485	2.1722	5.9493	1.0913	6.3340	2.4985	2.4984	6.5083	6.5082		1.7717	1.7717	7.4252	6.0829	6.0831
H12	2.7547	3.6154	2.1705	4.8530	1.0908	5.0099	3.0713	2.5172	5.3402	5.6226	1.7717		1.7657	6.0829	4.8903	4.5606
H13	2.7548	3.6156	2.1705	4.8531	1.0908	5.0101	2.5172	3.0713	5.6228	5.3403	1.7717	1.7657		6.0831	4.5606	4.8908
H14	4.5485	3.4296	5.9493	2.1722	6.3340	1.0913	6.5083	6.5082	2.4985	2.4984	7.4252	6.0829	6.0831		1.7717	1.7717
H15	3.6154	2.7547	4.8530	2.1705	5.0099	1.0908	5.3402	5.6226	3.0713	2.5172	6.0829	4.8903	4.5606	1.7717		1.7657
H16	3.6156	2.7548	4.8531	2.1705	5.0101	1.0908	5.6228	5.3403	2.5172	3.0713	6.0831	4.5606	4.8908	1.7717	1.7657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.974	C1	C3	C5	112.279
C1	C3	H7	109.023	C1	C3	H8	109.023
C2	C1	C3	178.974	C2	C4	C6	112.279
C2	C4	H9	109.023	C2	C4	H10	109.023
C3	C5	H11	110.597	C3	C5	H12	110.488
C3	C5	H13	110.489	C4	C6	H14	110.597
C4	C6	H15	110.488	C4	C6	H16	110.489
C5	C3	H7	109.877	C5	C3	H8	109.877
C6	C4	H9	109.877	C6	C4	H10	109.877
H7	C3	H8	106.592	H9	C4	H10	106.592
H11	C5	H12	108.561	H11	C5	H13	108.562
H12	C5	H13	108.068	H14	C6	H15	108.561
H14	C6	H16	108.562	H15	C6	H15	0.000

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

using model chemistry: M06-2X/6-311G**

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	-0.078
2	C	-0.078
3	C	-0.315
4	C	-0.315
5	C	-0.372
6	C	-0.372
7	H	0.169
8	H	0.169
9	H	0.169
10	H	0.169
11	H	0.136
12	H	0.145
13	H	0.145
14	H	0.136
15	H	0.145
16	H	0.145

<r²>	270.450
(<r²>)^1/2	16.445

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

using model chemistry: M06-2X/6-311G**

States and conformations

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