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	hartrees
Energy at 0K	-234.455041
Energy at 298.15K	-234.464153
Nuclear repulsion energy	223.689666

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3402	3408	61.30
2	A₁	3029	3034	62.55
3	A₁	2958	2963	28.97
4	A₁	2143	2146	4.98
5	A₁	1450	1452	4.47
6	A₁	1370	1372	0.04
7	A₁	1219	1220	22.73
8	A₁	863	865	0.64
9	A₁	674	676	0.50
10	A₁	372	373	0.06
11	A₂	3033	3037	0.00
12	A₂	1405	1407	0.00
13	A₂	928	929	0.00
14	A₂	207	208	0.00
15	E	3037	3042	39.54
15	E	3037	3042	39.54
16	E	3022	3027	4.92
16	E	3022	3027	4.92
17	E	2951	2956	23.42
17	E	2951	2956	23.42
18	E	1430	1432	4.79
18	E	1430	1432	4.79
19	E	1416	1418	0.16
19	E	1416	1418	0.16
20	E	1337	1340	1.66
20	E	1337	1340	1.66
21	E	1172	1174	7.69
21	E	1172	1174	7.69
22	E	1007	1009	0.34
22	E	1007	1009	0.34
23	E	896	898	0.22
23	E	896	898	0.22
24	E	608	609	38.14
24	E	608	609	38.14
25	E	526	527	1.82
25	E	526	527	1.82
26	E	344	344	0.32
26	E	344	344	0.32
27	E	268	268	0.00
27	E	268	268	0.00
28	E	171	172	0.30
28	E	171	172	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.180
C2	0.000	0.000	-0.302
C3	0.000	1.472	-0.814
C4	1.275	-0.736	-0.814
C5	-1.275	-0.736	-0.814
C6	0.000	0.000	2.404
H7	0.000	0.000	3.482
H8	0.000	1.489	-1.924
H9	1.290	-0.745	-1.924
H10	-1.290	-0.745	-1.924
H11	-0.897	2.016	-0.457
H12	0.897	2.016	-0.457
H13	2.195	-0.232	-0.457
H14	1.298	-1.785	-0.457
H15	-1.298	-1.785	-0.457
H16	-2.195	-0.232	-0.457

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4821	2.4792	2.4792	2.4792	1.2235	2.3014	3.4430	3.4430	3.4430	2.7482	2.7482	2.7482	2.7482	2.7482	2.7482
C2	1.4821		1.5589	1.5589	1.5589	2.7056	3.7835	2.2021	2.2021	2.2021	2.2123	2.2123	2.2123	2.2123	2.2123	2.2123
C3	2.4792	1.5589		2.5500	2.5500	3.5390	4.5414	1.1095	2.7945	2.7945	1.1079	1.1079	2.8013	3.5242	3.5242	2.8013
C4	2.4792	1.5589	2.5500		2.5500	3.5390	4.5414	2.7945	1.1095	2.7945	3.5242	2.8013	1.1079	1.1079	2.8013	3.5242
C5	2.4792	1.5589	2.5500	2.5500		3.5390	4.5414	2.7945	2.7945	1.1095	2.8013	3.5242	3.5242	2.8013	1.1079	1.1079
C6	1.2235	2.7056	3.5390	3.5390	3.5390		1.0779	4.5768	4.5768	4.5768	3.6134	3.6134	3.6134	3.6134	3.6134	3.6134
H7	2.3014	3.7835	4.5414	4.5414	4.5414	1.0779		5.6070	5.6070	5.6070	4.5152	4.5152	4.5152	4.5152	4.5152	4.5152
H8	3.4430	2.2021	1.1095	2.7945	2.7945	4.5768	5.6070		2.5797	2.5797	1.7977	1.7977	3.1510	3.8151	3.8151	3.1510
H9	3.4430	2.2021	2.7945	1.1095	2.7945	4.5768	5.6070	2.5797		2.5797	3.8151	3.1510	1.7977	1.7977	3.1510	3.8151
H10	3.4430	2.2021	2.7945	2.7945	1.1095	4.5768	5.6070	2.5797	2.5797		3.1510	3.8151	3.8151	3.1510	1.7977	1.7977
H11	2.7482	2.2123	1.1079	3.5242	2.8013	3.6134	4.5152	1.7977	3.8151	3.1510		1.7931	3.8223	4.3892	3.8223	2.5961
H12	2.7482	2.2123	1.1079	2.8013	3.5242	3.6134	4.5152	1.7977	3.1510	3.8151	1.7931		2.5961	3.8223	4.3892	3.8223
H13	2.7482	2.2123	2.8013	1.1079	3.5242	3.6134	4.5152	3.1510	1.7977	3.8151	3.8223	2.5961		1.7931	3.8223	4.3892
H14	2.7482	2.2123	3.5242	1.1079	2.8013	3.6134	4.5152	3.8151	1.7977	3.1510	4.3892	3.8223	1.7931		2.5961	3.8223
H15	2.7482	2.2123	3.5242	2.8013	1.1079	3.6134	4.5152	3.8151	3.1510	1.7977	3.8223	4.3892	3.8223	2.5961		1.7931
H16	2.7482	2.2123	2.8013	3.5242	1.1079	3.6134	4.5152	3.1510	3.8151	1.7977	2.5961	3.8223	4.3892	3.8223	1.7931

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.198	C1	C2	C4	109.198
C1	C2	C5	109.198	C1	C6	H7	180.000
C2	C1	C6	180.000	C2	C3	H8	110.084
C2	C3	H11	110.976	C2	C3	H12	110.976
C2	C4	H9	110.084	C2	C4	H13	110.977
C2	C4	H14	110.977	C2	C5	H10	110.084
C2	C5	H15	110.977	C2	C5	H16	110.977
C3	C2	C4	109.743	C3	C2	C5	109.743
C4	C2	C5	109.743	H8	C3	H11	108.333
H8	C3	H12	108.333	H9	C4	H13	108.333
H9	C4	H14	108.333	H10	C5	H15	108.333
H10	C5	H16	108.333	H11	C3	H12	108.044
H13	C4	H14	108.044	H15	C5	H16	108.044

All results from a given calculation for C₆H₁₀ (1-Butyne, 3,3-dimethyl-)

using model chemistry: BLYP/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	0.564
2	C	-0.335
3	C	0.091
4	C	0.091
5	C	0.091
6	C	-0.464
7	H	-0.059
8	H	-0.004
9	H	-0.004
10	H	-0.004
11	H	0.006
12	H	0.006
13	H	0.006
14	H	0.006
15	H	0.006
16	H	0.006

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H10 (1-Butyne, 3,3-dimethyl-)

using model chemistry: BLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₀ (1-Butyne, 3,3-dimethyl-)