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	hartrees
Energy at 0K	-234.584697
Energy at 298.15K	-234.593910
HF Energy	-234.584697
Nuclear repulsion energy	206.748452

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3142	3005	52.47
2	A	3133	2996	0.33
3	A	3086	2952	12.92
4	A	3055	2923	3.11
5	A	3052	2920	10.11
6	A	2391	2287	0.00
7	A	1514	1448	0.56
8	A	1496	1431	10.66
9	A	1493	1428	2.57
10	A	1417	1355	1.55
11	A	1357	1298	0.05
12	A	1296	1239	0.05
13	A	1117	1068	0.97
14	A	1091	1044	0.21
15	A	1004	961	0.02
16	A	803	768	3.23
17	A	702	672	0.04
18	A	523	500	0.45
19	A	302	289	5.10
20	A	209	200	0.46
21	A	135	129	3.18
22	A	35	33	0.22
23	B	3142	3005	11.14
24	B	3133	2996	69.95
25	B	3086	2952	3.29
26	B	3055	2922	63.44
27	B	3053	2920	44.63
28	B	1515	1449	7.08
29	B	1496	1431	3.18
30	B	1493	1428	6.41
31	B	1417	1355	5.31
32	B	1369	1309	30.93
33	B	1294	1238	0.57
34	B	1174	1123	0.02
35	B	1111	1063	1.16
36	B	1088	1041	5.84
37	B	937	896	1.04
38	B	803	768	0.82
39	B	516	493	3.88
40	B	375	359	3.19
41	B	222	212	0.03
42	B	106	101	2.88

Atom	x (Å)	y (Å)	z (Å)
C1	-0.178	0.574	-0.314
C2	0.178	-0.574	-0.314
C3	-0.522	1.991	-0.269
C4	0.522	-1.991	-0.269
C5	0.522	2.853	0.447
C6	-0.522	-2.853	0.447
H7	-0.658	2.357	-1.295
H8	-1.497	2.109	0.221
H9	0.658	-2.357	-1.295
H10	1.497	-2.109	0.221
H11	0.224	3.906	0.452
H12	0.650	2.532	1.484
H13	1.494	2.779	-0.047
H14	-0.224	-3.906	0.452
H15	-0.650	-2.532	1.484
H16	-1.494	-2.779	-0.047

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2020	1.4590	2.6593	2.5031	3.5274	2.0911	2.0933	3.2020	3.2082	3.4421	2.7843	2.7803	4.5446	3.6196	3.6113
C2	1.2020		2.6593	1.4590	3.5274	2.5031	3.2020	3.2082	2.0911	2.0933	4.5446	3.6196	3.6113	3.4421	2.7843	2.7803
C3	1.4590	2.6593		4.1168	1.5325	4.8970	1.0972	1.0972	4.6207	4.5969	2.1778	2.1775	2.1765	5.9480	4.8529	4.8727
C4	2.6593	1.4590	4.1168		4.8970	1.5325	4.6207	4.5969	1.0972	1.0972	5.9480	4.8529	4.8727	2.1778	2.1775	2.1765
C5	2.5031	3.5274	1.5325	4.8970		5.8015	2.1616	2.1640	5.4956	5.0626	1.0938	1.0927	1.0927	6.8000	5.6086	6.0025
C6	3.5274	2.5031	4.8970	1.5325	5.8015		5.4956	5.0626	2.1616	2.1640	6.8000	5.6086	6.0025	1.0938	1.0927	1.0927
H7	2.0911	3.2020	1.0972	4.6207	2.1616	5.4956		1.7500	4.8944	5.1855	2.4951	3.0759	2.5231	6.5162	5.6239	5.3510
H8	2.0933	3.2082	1.0972	4.5969	2.1640	5.0626	1.7500		5.1855	5.1732	2.4984	2.5268	3.0769	6.1525	4.8845	4.8953
H9	3.2020	2.0911	4.6207	1.0972	5.4956	2.1616	4.8944	5.1855		1.7500	6.5162	5.6239	5.3510	2.4951	3.0759	2.5231
H10	3.2082	2.0933	4.5969	1.0972	5.0626	2.1640	5.1855	5.1732	1.7500		6.1525	4.8845	4.8953	2.4984	2.5268	3.0769
H11	3.4421	4.5446	2.1778	5.9480	1.0938	6.8000	2.4951	2.4984	6.5162	6.1525		1.7698	1.7698	7.8240	6.5785	6.9195
H12	2.7843	3.6196	2.1775	4.8529	1.0927	5.6086	3.0759	2.5268	5.6239	4.8845	1.7698		1.7651	6.5785	5.2291	5.9286
H13	2.7803	3.6113	2.1765	4.8727	1.0927	6.0025	2.5231	3.0769	5.3510	4.8953	1.7698	1.7651		6.9195	5.9286	6.3098
H14	4.5446	3.4421	5.9480	2.1778	6.8000	1.0938	6.5162	6.1525	2.4951	2.4984	7.8240	6.5785	6.9195		1.7698	1.7698
H15	3.6196	2.7843	4.8529	2.1775	5.6086	1.0927	5.6239	4.8845	3.0759	2.5268	6.5785	5.2291	5.9286	1.7698		1.7651
H16	3.6113	2.7803	4.8727	2.1765	6.0025	1.0927	5.3510	4.8953	2.5231	3.0769	6.9195	5.9286	6.3098	1.7698	1.7651

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	175.977	C1	C3	C5	113.575
C1	C3	H7	108.959	C1	C3	H8	109.132
C2	C1	C3	175.977	C2	C4	C6	113.575
C2	C4	H9	108.959	C2	C4	H10	109.132
C3	C5	H11	110.937	C3	C5	H12	110.974
C3	C5	H13	110.895	C4	C6	H14	110.937
C4	C6	H15	110.974	C4	C6	H16	110.895
C5	C3	H7	109.457	C5	C3	H8	109.642
C6	C4	H9	109.457	C6	C4	H10	109.642
H7	C3	H8	105.778	H9	C4	H10	105.778
H11	C5	H12	108.081	H11	C5	H13	108.084
H12	C5	H13	107.739	H14	C6	H15	108.081
H14	C6	H16	108.084	H15	C6	H15	0.000

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

using model chemistry: wB97X-D/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	-0.081
2	C	-0.081
3	C	-0.262
4	C	-0.262
5	C	-0.315
6	C	-0.315
7	H	0.145
8	H	0.145
9	H	0.145
10	H	0.145
11	H	0.116
12	H	0.125
13	H	0.126
14	H	0.116
15	H	0.125
16	H	0.126

<r²>	283.042
(<r²>)^1/2	16.824

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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