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	hartrees
Energy at 0K	-234.559947
Energy at 298.15K	-234.569336
Nuclear repulsion energy	226.383119

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3503	3357	69.64
2	A₁	3146	3014	57.18
3	A₁	3061	2933	26.64
4	A₁	2229	2136	12.82
5	A₁	1503	1441	7.93
6	A₁	1416	1357	1.52
7	A₁	1276	1223	22.13
8	A₁	909	871	1.71
9	A₁	711	681	0.51
10	A₁	384	368	0.08
11	A₂	3151	3020	0.00
12	A₂	1458	1397	0.00
13	A₂	959	919	0.00
14	A₂	211	203	0.00
15	E	3155	3023	33.42
15	E	3155	3023	33.42
16	E	3140	3009	4.53
16	E	3140	3009	4.54
17	E	3055	2927	22.99
17	E	3055	2927	22.98
18	E	1484	1422	7.76
18	E	1484	1422	7.75
19	E	1468	1407	0.17
19	E	1468	1407	0.17
20	E	1383	1326	9.75
20	E	1383	1326	9.76
21	E	1237	1186	5.11
21	E	1237	1186	5.11
22	E	1047	1004	0.13
22	E	1047	1004	0.13
23	E	946	906	0.70
23	E	945	906	0.70
24	E	639	613	48.84
24	E	639	613	48.87
25	E	551	528	4.67
25	E	551	528	4.67
26	E	359	344	0.59
26	E	359	344	0.59
27	E	276	265	0.00
27	E	276	265	0.00
28	E	174	167	0.80
28	E	174	167	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.168
C2	0.000	0.000	-0.302
C3	0.000	1.452	-0.805
C4	1.258	-0.726	-0.805
C5	-1.258	-0.726	-0.805
C6	0.000	0.000	2.379
H7	0.000	0.000	3.447
H8	0.000	1.466	-1.903
H9	1.270	-0.733	-1.903
H10	-1.270	-0.733	-1.903
H11	-0.888	1.989	-0.452
H12	0.888	1.989	-0.452
H13	2.167	-0.226	-0.452
H14	1.279	-1.763	-0.452
H15	-1.279	-1.763	-0.452
H16	-2.167	-0.226	-0.452

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4696	2.4499	2.4499	2.4499	1.2114	2.2798	3.4028	3.4028	3.4028	2.7145	2.7145	2.7145	2.7145	2.7145	2.7145
C2	1.4696		1.5371	1.5371	1.5371	2.6810	3.7494	2.1709	2.1709	2.1709	2.1836	2.1836	2.1836	2.1836	2.1836	2.1836
C3	2.4499	1.5371		2.5155	2.5155	3.4999	4.4939	1.0978	2.7556	2.7556	1.0961	1.0961	2.7634	3.4789	3.4789	2.7634
C4	2.4499	1.5371	2.5155		2.5155	3.4999	4.4939	2.7556	1.0978	2.7556	3.4789	2.7634	1.0961	1.0961	2.7634	3.4789
C5	2.4499	1.5371	2.5155	2.5155		3.4999	4.4939	2.7556	2.7556	1.0978	2.7634	3.4789	3.4789	2.7634	1.0961	1.0961
C6	1.2114	2.6810	3.4999	3.4999	3.4999		1.0684	4.5261	4.5261	4.5261	3.5720	3.5720	3.5720	3.5720	3.5720	3.5720
H7	2.2798	3.7494	4.4939	4.4939	4.4939	1.0684		5.5477	5.5477	5.5477	4.4665	4.4665	4.4665	4.4665	4.4665	4.4665
H8	3.4028	2.1709	1.0978	2.7556	2.7556	4.5261	5.5477		2.5394	2.5394	1.7799	1.7799	3.1087	3.7647	3.7647	3.1087
H9	3.4028	2.1709	2.7556	1.0978	2.7556	4.5261	5.5477	2.5394		2.5394	3.7647	3.1087	1.7799	1.7799	3.1087	3.7647
H10	3.4028	2.1709	2.7556	2.7556	1.0978	4.5261	5.5477	2.5394	2.5394		3.1087	3.7647	3.7647	3.1087	1.7799	1.7799
H11	2.7145	2.1836	1.0961	3.4789	2.7634	3.5720	4.4665	1.7799	3.7647	3.1087		1.7754	3.7733	4.3335	3.7733	2.5581
H12	2.7145	2.1836	1.0961	2.7634	3.4789	3.5720	4.4665	1.7799	3.1087	3.7647	1.7754		2.5581	3.7733	4.3335	3.7733
H13	2.7145	2.1836	2.7634	1.0961	3.4789	3.5720	4.4665	3.1087	1.7799	3.7647	3.7733	2.5581		1.7754	3.7733	4.3335
H14	2.7145	2.1836	3.4789	1.0961	2.7634	3.5720	4.4665	3.7647	1.7799	3.1087	4.3335	3.7733	1.7754		2.5581	3.7733
H15	2.7145	2.1836	3.4789	2.7634	1.0961	3.5720	4.4665	3.7647	3.1087	1.7799	3.7733	4.3335	3.7733	2.5581		1.7754
H16	2.7145	2.1836	2.7634	3.4789	1.0961	3.5720	4.4665	3.1087	3.7647	1.7799	2.5581	3.7733	4.3335	3.7733	1.7754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.115	C1	C2	C4	109.115
C1	C2	C5	109.115	C1	C6	H7	180.000
C2	C1	C6	180.000	C2	C3	H8	109.833
C2	C3	H11	110.938	C2	C3	H12	110.938
C2	C4	H9	109.833	C2	C4	H13	110.938
C2	C4	H14	110.938	C2	C5	H10	109.833
C2	C5	H15	110.938	C2	C5	H16	110.938
C3	C2	C4	109.825	C3	C2	C5	109.825
C4	C2	C5	109.825	H8	C3	H11	108.445
H8	C3	H12	108.445	H9	C4	H13	108.445
H9	C4	H14	108.445	H10	C5	H15	108.445
H10	C5	H16	108.445	H11	C3	H12	108.162
H13	C4	H14	108.162	H15	C5	H16	108.162

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

using model chemistry: mPW1PW91/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	0.236
2	C	-3.043
3	C	1.167
4	C	1.167
5	C	1.167
6	C	0.814
7	H	-0.684
8	H	-0.088
9	H	-0.088
10	H	-0.088
11	H	-0.094
12	H	-0.094
13	H	-0.094
14	H	-0.094
15	H	-0.094
16	H	-0.094

<r²>	175.072
(<r²>)^1/2	13.231

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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