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	hartrees
Energy at 0K	-234.296219
Energy at 298.15K	-234.305587
HF Energy	-234.036492
Nuclear repulsion energy	226.094666

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3515	3337	52.88
2	A₁	3159	2999	64.61
3	A₁	3083	2926	22.68
4	A₁	2196	2085	1.01
5	A₁	1566	1487	6.77
6	A₁	1472	1397	1.12
7	A₁	1306	1240	23.34
8	A₁	915	868	0.61
9	A₁	705	669	0.90
10	A₁	386	366	0.13
11	A₂	3163	3002	0.00
12	A₂	1527	1449	0.00
13	A₂	989	939	0.00
14	A₂	231	220	0.00
15	E	3167	3006	38.29
15	E	3167	3006	38.31
16	E	3153	2992	5.15
16	E	3153	2992	5.15
17	E	3077	2920	20.98
17	E	3077	2920	20.96
18	E	1549	1471	5.64
18	E	1549	1471	5.64
19	E	1536	1458	0.37
19	E	1536	1458	0.37
20	E	1440	1367	4.09
20	E	1440	1367	4.09
21	E	1263	1199	5.23
21	E	1263	1199	5.23
22	E	1077	1023	0.11
22	E	1077	1023	0.11
23	E	958	910	0.46
23	E	958	910	0.46
24	E	597	567	49.76
24	E	597	567	49.76
25	E	551	523	0.04
25	E	551	523	0.04
26	E	361	342	0.30
26	E	361	342	0.30
27	E	287	272	0.00
27	E	287	272	0.00
28	E	176	167	0.20
28	E	176	167	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.172
C2	0.000	0.000	-0.300
C3	0.000	1.455	-0.808
C4	1.260	-0.727	-0.808
C5	-1.260	-0.727	-0.808
C6	0.000	0.000	2.386
H7	0.000	0.000	3.451
H8	0.000	1.468	-1.903
H9	1.272	-0.734	-1.903
H10	-1.272	-0.734	-1.903
H11	-0.885	1.990	-0.456
H12	0.885	1.990	-0.456
H13	2.166	-0.228	-0.456
H14	1.281	-1.762	-0.456
H15	-1.281	-1.762	-0.456
H16	-2.166	-0.228	-0.456

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4728	2.4577	2.4577	2.4577	1.2134	2.2783	3.4081	3.4081	3.4081	2.7198	2.7198	2.7198	2.7198	2.7198	2.7198
C2	1.4728		1.5409	1.5409	1.5409	2.6862	3.7511	2.1737	2.1737	2.1737	2.1839	2.1839	2.1839	2.1839	2.1839	2.1839
C3	2.4577	1.5409		2.5196	2.5196	3.5099	4.5008	1.0948	2.7580	2.7580	1.0932	1.0932	2.7658	3.4802	3.4802	2.7658
C4	2.4577	1.5409	2.5196		2.5196	3.5099	4.5008	2.7580	1.0948	2.7580	3.4802	2.7658	1.0932	1.0932	2.7658	3.4802
C5	2.4577	1.5409	2.5196	2.5196		3.5099	4.5008	2.7580	2.7580	1.0948	2.7658	3.4802	3.4802	2.7658	1.0932	1.0932
C6	1.2134	2.6862	3.5099	3.5099	3.5099		1.0649	4.5334	4.5334	4.5334	3.5807	3.5807	3.5807	3.5807	3.5807	3.5807
H7	2.2783	3.7511	4.5008	4.5008	4.5008	1.0649		5.5516	5.5516	5.5516	4.4731	4.4731	4.4731	4.4731	4.4731	4.4731
H8	3.4081	2.1737	1.0948	2.7580	2.7580	4.5334	5.5516		2.5433	2.5433	1.7749	1.7749	3.1090	3.7643	3.7643	3.1090
H9	3.4081	2.1737	2.7580	1.0948	2.7580	4.5334	5.5516	2.5433		2.5433	3.7643	3.1090	1.7749	1.7749	3.1090	3.7643
H10	3.4081	2.1737	2.7580	2.7580	1.0948	4.5334	5.5516	2.5433	2.5433		3.1090	3.7643	3.7643	3.1090	1.7749	1.7749
H11	2.7198	2.1839	1.0932	3.4802	2.7658	3.5807	4.4731	1.7749	3.7643	3.1090		1.7709	3.7729	4.3326	3.7729	2.5617
H12	2.7198	2.1839	1.0932	2.7658	3.4802	3.5807	4.4731	1.7749	3.1090	3.7643	1.7709		2.5617	3.7729	4.3326	3.7729
H13	2.7198	2.1839	2.7658	1.0932	3.4802	3.5807	4.4731	3.1090	1.7749	3.7643	3.7729	2.5617		1.7709	3.7729	4.3326
H14	2.7198	2.1839	3.4802	1.0932	2.7658	3.5807	4.4731	3.7643	1.7749	3.1090	4.3326	3.7729	1.7709		2.5617	3.7729
H15	2.7198	2.1839	3.4802	2.7658	1.0932	3.5807	4.4731	3.7643	3.1090	1.7749	3.7729	4.3326	3.7729	2.5617		1.7709
H16	2.7198	2.1839	2.7658	3.4802	1.0932	3.5807	4.4731	3.1090	3.7643	1.7749	2.5617	3.7729	4.3326	3.7729	1.7709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.253	C1	C2	C4	109.253
C1	C2	C5	109.253	C1	C6	H7	180.000
C2	C1	C6	180.000	C2	C3	H8	109.971
C2	C3	H11	110.867	C2	C3	H12	110.867
C2	C4	H9	109.971	C2	C4	H13	110.867
C2	C4	H14	110.867	C2	C5	H10	109.971
C2	C5	H15	110.867	C2	C5	H16	110.867
C3	C2	C4	109.688	C3	C2	C5	109.688
C4	C2	C5	109.688	H8	C3	H11	108.434
H8	C3	H12	108.434	H9	C4	H13	108.434
H9	C4	H14	108.434	H10	C5	H15	108.434
H10	C5	H16	108.434	H11	C3	H12	108.189
H13	C4	H14	108.189	H15	C5	H16	108.189

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

using model chemistry: B2PLYP/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	0.265
2	C	-0.071
3	C	-0.445
4	C	-0.445
5	C	-0.445
6	C	-0.507
7	H	0.226
8	H	0.150
9	H	0.150
10	H	0.150
11	H	0.162
12	H	0.162
13	H	0.162
14	H	0.162
15	H	0.162
16	H	0.162

<r²>	175.246
(<r²>)^1/2	13.238

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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