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	hartrees
Energy at 0K	-234.530185
Energy at 298.15K	-234.539386
HF Energy	-234.530185
Nuclear repulsion energy	226.083282

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3423	3371	59.52
2	A₁	3056	3010	66.19
3	A₁	2985	2939	32.09
4	A₁	2155	2122	16.11
5	A₁	1490	1467	6.97
6	A₁	1397	1376	0.27
7	A₁	1244	1225	19.51
8	A₁	877	863	1.25
9	A₁	683	673	0.39
10	A₁	376	370	0.05
11	A₂	3060	3013	0.00
12	A₂	1447	1424	0.00
13	A₂	949	934	0.00
14	A₂	205	202	0.00
15	E	3064	3017	41.71
15	E	3064	3017	41.68
16	E	3050	3003	5.14
16	E	3050	3003	5.14
17	E	2978	2932	28.29
17	E	2978	2932	28.27
18	E	1470	1448	7.23
18	E	1470	1448	7.23
19	E	1458	1436	0.10
19	E	1458	1436	0.10
20	E	1363	1343	5.44
20	E	1363	1343	5.45
21	E	1194	1175	6.01
21	E	1194	1175	6.00
22	E	1029	1013	0.40
22	E	1029	1013	0.39
23	E	910	896	0.09
23	E	910	896	0.09
24	E	622	612	46.14
24	E	622	612	46.14
25	E	540	532	4.28
25	E	540	532	4.28
26	E	349	344	0.52
26	E	349	344	0.52
27	E	265	261	0.00
27	E	265	261	0.00
28	E	166	163	0.79
28	E	166	163	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.169
C2	0.000	0.000	-0.297
C3	0.000	1.459	-0.807
C4	1.264	-0.729	-0.807
C5	-1.264	-0.729	-0.807
C6	0.000	0.000	2.378
H7	0.000	0.000	3.443
H8	0.000	1.469	-1.902
H9	1.272	-0.735	-1.902
H10	-1.272	-0.735	-1.902
H11	-0.887	1.993	-0.453
H12	0.887	1.993	-0.453
H13	2.169	-0.229	-0.453
H14	1.282	-1.764	-0.453
H15	-1.282	-1.764	-0.453
H16	-2.169	-0.229	-0.453

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4668	2.4562	2.4562	2.4562	1.2082	2.2735	3.4046	3.4046	3.4046	2.7183	2.7183	2.7183	2.7183	2.7183	2.7183
C2	1.4668		1.5453	1.5453	1.5453	2.6749	3.7403	2.1755	2.1755	2.1755	2.1866	2.1866	2.1866	2.1866	2.1866	2.1866
C3	2.4562	1.5453		2.5270	2.5270	3.5025	4.4930	1.0953	2.7623	2.7623	1.0936	1.0936	2.7708	3.4869	3.4869	2.7708
C4	2.4562	1.5453	2.5270		2.5270	3.5025	4.4930	2.7623	1.0953	2.7623	3.4869	2.7708	1.0936	1.0936	2.7708	3.4869
C5	2.4562	1.5453	2.5270	2.5270		3.5025	4.4930	2.7623	2.7623	1.0953	2.7708	3.4869	3.4869	2.7708	1.0936	1.0936
C6	1.2082	2.6749	3.5025	3.5025	3.5025		1.0653	4.5246	4.5246	4.5246	3.5734	3.5734	3.5734	3.5734	3.5734	3.5734
H7	2.2735	3.7403	4.4930	4.4930	4.4930	1.0653		5.5430	5.5430	5.5430	4.4649	4.4649	4.4649	4.4649	4.4649	4.4649
H8	3.4046	2.1755	1.0953	2.7623	2.7623	4.5246	5.5430		2.5447	2.5447	1.7775	1.7775	3.1123	3.7681	3.7681	3.1123
H9	3.4046	2.1755	2.7623	1.0953	2.7623	4.5246	5.5430	2.5447		2.5447	3.7681	3.1123	1.7775	1.7775	3.1123	3.7681
H10	3.4046	2.1755	2.7623	2.7623	1.0953	4.5246	5.5430	2.5447	2.5447		3.1123	3.7681	3.7681	3.1123	1.7775	1.7775
H11	2.7183	2.1866	1.0936	3.4869	2.7708	3.5734	4.4649	1.7775	3.7681	3.1123		1.7732	3.7777	4.3381	3.7777	2.5649
H12	2.7183	2.1866	1.0936	2.7708	3.4869	3.5734	4.4649	1.7775	3.1123	3.7681	1.7732		2.5649	3.7777	4.3381	3.7777
H13	2.7183	2.1866	2.7708	1.0936	3.4869	3.5734	4.4649	3.1123	1.7775	3.7681	3.7777	2.5649		1.7732	3.7777	4.3381
H14	2.7183	2.1866	3.4869	1.0936	2.7708	3.5734	4.4649	3.7681	1.7775	3.1123	4.3381	3.7777	1.7732		2.5649	3.7777
H15	2.7183	2.1866	3.4869	2.7708	1.0936	3.5734	4.4649	3.7681	3.1123	1.7775	3.7777	4.3381	3.7777	2.5649		1.7732
H16	2.7183	2.1866	2.7708	3.4869	1.0936	3.5734	4.4649	3.1123	3.7681	1.7775	2.5649	3.7777	4.3381	3.7777	1.7732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.241	C1	C2	C4	109.241
C1	C2	C5	109.241	C1	C6	H7	180.000
C2	C1	C6	180.000	C2	C3	H8	109.775
C2	C3	H11	110.747	C2	C3	H12	110.747
C2	C4	H9	109.775	C2	C4	H13	110.747
C2	C4	H14	110.747	C2	C5	H10	109.775
C2	C5	H15	110.747	C2	C5	H16	110.747
C3	C2	C4	109.700	C3	C2	C5	109.700
C4	C2	C5	109.700	H8	C3	H11	108.590
H8	C3	H12	108.590	H9	C4	H13	108.590
H9	C4	H14	108.590	H10	C5	H15	108.590
H10	C5	H16	108.590	H11	C3	H12	108.330
H13	C4	H14	108.330	H15	C5	H16	108.330

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

using model chemistry: B97D3/aug-cc-pVTZ

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	1.035
2	C	1.162
3	C	-0.761
4	C	-0.761
5	C	-0.761
6	C	-1.146
7	H	0.173
8	H	0.124
9	H	0.124
10	H	0.124
11	H	0.115
12	H	0.115
13	H	0.115
14	H	0.115
15	H	0.115
16	H	0.115

<r²>	175.691
(<r²>)^1/2	13.255

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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