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	hartrees
Energy at 0K	-234.445516
Energy at 298.15K
HF Energy	-234.445516
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3084	3024	51.96
2	A	3076	3016	5.08
3	A	3000	2941	10.66
4	A	2993	2934	26.42
5	A	2964	2906	10.48
6	A	2307	2262	0.01
7	A	1507	1478	0.34
8	A	1497	1467	7.28
9	A	1478	1449	0.51
10	A	1404	1376	0.30
11	A	1337	1310	0.01
12	A	1277	1252	0.15
13	A	1102	1080	0.46
14	A	1068	1047	0.06
15	A	972	953	0.03
16	A	781	765	3.32
17	A	686	673	0.03
18	A	479	470	0.62
19	A	297	291	3.59
20	A	199	195	0.58
21	A	122	119	2.30
22	A	39i	38i	0.00
23	B	3084	3023	20.38
24	B	3076	3016	80.21
25	B	2999	2940	74.31
26	B	2993	2935	8.74
27	B	2963	2905	72.73
28	B	1508	1478	2.34
29	B	1496	1467	2.50
30	B	1477	1448	5.11
31	B	1404	1376	0.98
32	B	1341	1315	57.42
33	B	1275	1250	0.12
34	B	1160	1137	0.03
35	B	1090	1069	0.64
36	B	1063	1042	5.57
37	B	913	895	0.49
38	B	778	763	1.07
39	B	488	478	3.62
40	B	337	330	1.83
41	B	219	215	0.04
42	B	104	102	2.11

Atom	x (Å)	y (Å)	z (Å)
C1	-0.170	0.585	-0.293
C2	0.170	-0.585	-0.293
C3	-0.526	2.007	-0.277
C4	0.526	-2.007	-0.277
C5	0.526	2.880	0.442
C6	-0.526	-2.880	0.442
H7	-0.656	2.369	-1.311
H8	-1.506	2.137	0.214
H9	0.656	-2.369	-1.311
H10	1.506	-2.137	0.214
H11	0.221	3.937	0.429
H12	0.643	2.563	1.487
H13	1.504	2.793	-0.051
H14	-0.221	-3.937	0.429
H15	-0.643	-2.563	1.487
H16	-1.504	-2.793	-0.051

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2188	1.4654	2.6837	2.5080	3.5606	2.1103	2.1096	3.2318	3.2365	3.4506	2.7826	2.7807	4.5798	3.6481	3.6404
C2	1.2188		2.6837	1.4654	3.5606	2.5080	3.2318	3.2365	2.1103	2.1096	4.5798	3.6481	3.6404	3.4506	2.7826	2.7807
C3	1.4654	2.6837		4.1489	1.5442	4.9395	1.1037	1.1037	4.6487	4.6409	2.1864	2.1881	2.1879	5.9931	4.9001	4.9037
C4	2.6837	1.4654	4.1489		4.9395	1.5442	4.6487	4.6409	1.1037	1.1037	5.9931	4.9001	4.9037	2.1864	2.1881	2.1879
C5	2.5080	3.5606	1.5442	4.9395		5.8557	2.1753	2.1750	5.5354	5.1173	1.0998	1.0987	1.0986	6.8579	5.6651	6.0456
C6	3.5606	2.5080	4.9395	1.5442	5.8557		5.5354	5.1173	2.1753	2.1750	6.8579	5.6651	6.0456	1.0998	1.0987	1.0986
H7	2.1103	3.2318	1.1037	4.6487	2.1753	5.5354		1.7608	4.9157	5.2251	2.5014	3.0916	2.5363	6.5557	5.6706	5.3804
H8	2.1096	3.2365	1.1037	4.6409	2.1750	5.1173	1.7608		5.2251	5.2285	2.5031	2.5340	3.0913	6.2122	4.9457	4.9374
H9	3.2318	2.1103	4.6487	1.1037	5.5354	2.1753	4.9157	5.2251		1.7608	6.5557	5.6706	5.3804	2.5014	3.0916	2.5363
H10	3.2365	2.1096	4.6409	1.1037	5.1173	2.1750	5.2251	5.2285	1.7608		6.2122	4.9457	4.9374	2.5031	2.5340	3.0913
H11	3.4506	4.5798	2.1864	5.9931	1.0998	6.8579	2.5014	2.5031	6.5557	6.2122		1.7846	1.7846	7.8862	6.6423	6.9640
H12	2.7826	3.6481	2.1881	4.9001	1.0987	5.6651	3.0916	2.5340	5.6706	4.9457	1.7846		1.7774	6.6423	5.2859	5.9724
H13	2.7807	3.6404	2.1879	4.9037	1.0986	6.0456	2.5363	3.0913	5.3804	4.9374	1.7846	1.7774		6.9640	5.9724	6.3443
H14	4.5798	3.4506	5.9931	2.1864	6.8579	1.0998	6.5557	6.2122	2.5014	2.5031	7.8862	6.6423	6.9640		1.7846	1.7846
H15	3.6481	2.7826	4.9001	2.1881	5.6651	1.0987	5.6706	4.9457	3.0916	2.5340	6.6423	5.2859	5.9724	1.7846		1.7774
H16	3.6404	2.7807	4.9037	2.1879	6.0456	1.0986	5.3804	4.9374	2.5363	3.0913	6.9640	5.9724	6.3443	1.7846	1.7774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	177.820	C1	C3	C5	112.860
C1	C3	H7	109.651	C1	C3	H8	109.597
C2	C1	C3	177.820	C2	C4	C6	112.860
C2	C4	H9	109.651	C2	C4	H10	109.597
C3	C5	H11	110.440	C3	C5	H12	110.639
C3	C5	H13	110.631	C4	C6	H14	110.440
C4	C6	H15	110.639	C4	C6	H16	110.631
C5	C3	H7	109.345	C5	C3	H8	109.321
C6	C4	H9	109.345	C6	C4	H10	109.321
H7	C3	H8	105.825	H9	C4	H10	105.825
H11	C5	H12	108.533	H11	C5	H13	108.535
H12	C5	H13	107.984	H14	C6	H15	108.533
H14	C6	H16	108.535	H15	C6	H15	0.000

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

using model chemistry: B97D3/6-31G*

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	0.046
2	C	0.046
3	C	-0.407
4	C	-0.407
5	C	-0.447
6	C	-0.447
7	H	0.169
8	H	0.169
9	H	0.169
10	H	0.169
11	H	0.148
12	H	0.161
13	H	0.161
14	H	0.148
15	H	0.161
16	H	0.161

	x	y	z
x	7.524	-0.850	0.000
y	-0.850	14.233	0.000
z	0.000	0.000	7.138

<r²>	285.094
(<r²>)^1/2	16.885

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

using model chemistry: B97D3/6-31G*

States and conformations

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