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	hartrees
Energy at 0K	-234.353602
Energy at 298.15K
HF Energy	-234.068581
Nuclear repulsion energy	206.156473

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3143	3143	0.00
2	A	3137	3137	8.03
3	A	3085	3085	0.00
4	A	3057	3057	28.57
5	A	3049	3049	28.65
6	A	2306	2306	0.00
7	A	1491	1491	1.66
8	A	1481	1481	0.00
9	A	1471	1471	3.95
10	A	1397	1397	4.03
11	A	1340	1340	0.02
12	A	1278	1278	0.00
13	A	1090	1090	1.62
14	A	1087	1087	0.00
15	A	1001	1001	0.07
16	A	777	777	0.00
17	A	692	692	0.09
18	A	420	420	7.39
19	A	314	314	0.00
20	A	209	209	0.00
21	A	84	84	2.08
22	A	13i	13i	0.00
23	B	3144	3144	55.08
24	B	3137	3137	61.99
25	B	3084	3084	14.54
26	B	3056	3056	32.46
27	B	3049	3049	33.23
28	B	1491	1491	2.15
29	B	1482	1482	13.45
30	B	1469	1469	1.55
31	B	1396	1396	0.02
32	B	1346	1346	37.14
33	B	1282	1282	0.04
34	B	1165	1165	0.15
35	B	1109	1109	1.13
36	B	1077	1077	2.91
37	B	932	932	0.33
38	B	783	783	1.96
39	B	496	496	0.50
40	B	280	280	4.14
41	B	178	178	0.05
42	B	148	148	5.61

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.611	-0.574
C2	0.000	-0.611	-0.574
C3	0.000	2.081	-0.551
C4	-0.000	-2.081	-0.551
C5	0.001	2.655	0.875
C6	-0.001	-2.655	0.875
H7	0.881	2.449	-1.099
H8	-0.882	2.449	-1.097
H9	-0.881	-2.449	-1.099
H10	0.882	-2.449	-1.097
H11	0.001	3.753	0.845
H12	-0.887	2.322	1.428
H13	0.890	2.322	1.427
H14	-0.001	-3.753	0.845
H15	0.887	-2.322	1.428
H16	-0.890	-2.322	1.427

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2228	1.4697	2.6925	2.5053	3.5733	2.1041	2.1041	3.2275	3.2275	3.4473	2.7789	2.7789	4.5894	3.6607	3.6607
C2	1.2228		2.6925	1.4697	3.5733	2.5053	3.2275	3.2275	2.1041	2.1041	4.5894	3.6607	3.6607	3.4473	2.7789	2.7789
C3	1.4697	2.6925		4.1619	1.5377	4.9459	1.1004	1.1004	4.6471	4.6471	2.1785	2.1824	2.1824	5.9987	4.9082	4.9082
C4	2.6925	1.4697	4.1619		4.9459	1.5377	4.6471	4.6471	1.1004	1.1004	5.9987	4.9082	4.9082	2.1785	2.1824	2.1824
C5	2.5053	3.5733	1.5377	4.9459		5.3093	2.1708	2.1708	5.5426	5.5419	1.0986	1.0977	1.0977	6.4076	5.0849	5.0857
C6	3.5733	2.5053	4.9459	1.5377	5.3093		5.5426	5.5419	2.1708	2.1708	6.4076	5.0849	5.0857	1.0986	1.0977	1.0977
H7	2.1041	3.2275	1.1004	4.6471	2.1708	5.5426		1.7629	5.2051	4.8978	2.5006	3.0863	2.5284	6.5588	5.3985	5.6810
H8	2.1041	3.2275	1.1004	4.6471	2.1708	5.5419	1.7629		4.8978	5.2057	2.5005	2.5284	3.0863	6.5583	5.6803	5.3973
H9	3.2275	2.1041	4.6471	1.1004	5.5426	2.1708	5.2051	4.8978		1.7629	6.5588	5.3985	5.6810	2.5006	3.0863	2.5284
H10	3.2275	2.1041	4.6471	1.1004	5.5419	2.1708	4.8978	5.2057	1.7629		6.5583	5.6803	5.3973	2.5005	2.5284	3.0863
H11	3.4473	4.5894	2.1785	5.9987	1.0986	6.4076	2.5006	2.5005	6.5588	6.5583		1.7821	1.7821	7.5057	6.1666	6.1673
H12	2.7789	3.6607	2.1824	4.9082	1.0977	5.0849	3.0863	2.5284	5.3985	5.6803	1.7821		1.7769	6.1666	4.9711	4.6438
H13	2.7789	3.6607	2.1824	4.9082	1.0977	5.0857	2.5284	3.0863	5.6810	5.3973	1.7821	1.7769		6.1673	4.6438	4.9733
H14	4.5894	3.4473	5.9987	2.1785	6.4076	1.0986	6.5588	6.5583	2.5006	2.5005	7.5057	6.1666	6.1673		1.7821	1.7821
H15	3.6607	2.7789	4.9082	2.1824	5.0849	1.0977	5.3985	5.6803	3.0863	2.5284	6.1666	4.9711	4.6438	1.7821		1.7769
H16	3.6607	2.7789	4.9082	2.1824	5.0857	1.0977	5.6810	5.3973	2.5284	3.0863	6.1673	4.6438	4.9733	1.7821	1.7769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.104	C1	C3	C5	112.801
C1	C3	H7	109.059	C1	C3	H8	109.060
C2	C1	C3	179.104	C2	C4	C6	112.801
C2	C4	H9	109.059	C2	C4	H10	109.060
C3	C5	H11	110.337	C3	C5	H12	110.705
C3	C5	H13	110.705	C4	C6	H14	110.337
C4	C6	H15	110.705	C4	C6	H16	110.705
C5	C3	H7	109.632	C5	C3	H8	109.633
C6	C4	H9	109.632	C6	C4	H10	109.633
H7	C3	H8	106.454	H9	C4	H10	106.454
H11	C5	H12	108.469	H11	C5	H13	108.469
H12	C5	H13	108.076	H14	C6	H15	108.469
H14	C6	H16	108.469	H15	C6	H15	0.000

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

using model chemistry: B2PLYP/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	-0.445
2	C	-0.445
3	C	0.586
4	C	0.586
5	C	0.638
6	C	0.638
7	H	-0.099
8	H	-0.099
9	H	-0.099
10	H	-0.099
11	H	-0.203
12	H	-0.189
13	H	-0.189
14	H	-0.203
15	H	-0.189
16	H	-0.189

<r²>	275.717
(<r²>)^1/2	16.605

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

using model chemistry: B2PLYP/aug-cc-pVDZ

States and conformations

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