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	hartrees
Energy at 0K	-234.595091
Energy at 298.15K	-234.604401
Nuclear repulsion energy	225.679138

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3495	3356	54.84
2	A₁	3124	3000	67.52
3	A₁	3055	2933	26.25
4	A₁	2230	2141	2.83
5	A₁	1547	1486	6.16
6	A₁	1455	1397	0.60
7	A₁	1287	1236	24.48
8	A₁	900	864	0.82
9	A₁	696	668	0.74
10	A₁	381	366	0.13
11	A₂	3127	3003	0.00
12	A₂	1507	1447	0.00
13	A₂	978	939	0.00
14	A₂	221	212	0.00
15	E	3131	3007	41.76
15	E	3131	3007	41.77
16	E	3117	2993	5.34
16	E	3117	2993	5.34
17	E	3047	2926	22.59
17	E	3047	2926	22.60
18	E	1530	1469	5.46
18	E	1530	1469	5.46
19	E	1517	1456	0.39
19	E	1517	1456	0.39
20	E	1423	1366	3.16
20	E	1423	1366	3.16
21	E	1240	1190	5.92
21	E	1239	1190	5.92
22	E	1062	1020	0.13
22	E	1062	1020	0.13
23	E	940	902	0.40
23	E	940	902	0.40
24	E	613	588	48.08
24	E	613	588	48.08
25	E	555	533	1.22
25	E	555	533	1.22
26	E	355	341	0.34
26	E	355	341	0.34
27	E	276	265	0.00
27	E	276	265	0.00
28	E	179	172	0.20
28	E	179	172	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.175
C2	0.000	0.000	-0.299
C3	0.000	1.460	-0.808
C4	1.265	-0.730	-0.808
C5	-1.265	-0.730	-0.808
C6	0.000	0.000	2.383
H7	0.000	0.000	3.449
H8	0.000	1.476	-1.905
H9	1.278	-0.738	-1.905
H10	-1.278	-0.738	-1.905
H11	-0.886	1.998	-0.456
H12	0.886	1.998	-0.456
H13	2.174	-0.231	-0.456
H14	1.287	-1.767	-0.456
H15	-1.287	-1.767	-0.456
H16	-2.174	-0.231	-0.456

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4738	2.4628	2.4628	2.4628	1.2083	2.2744	3.4150	3.4150	3.4150	2.7274	2.7274	2.7274	2.7274	2.7274	2.7274
C2	1.4738		1.5466	1.5466	1.5466	2.6821	3.7482	2.1809	2.1809	2.1809	2.1916	2.1916	2.1916	2.1916	2.1916	2.1916
C3	2.4628	1.5466		2.5293	2.5293	3.5097	4.5011	1.0966	2.7690	2.7690	1.0950	1.0950	2.7769	3.4921	3.4921	2.7769
C4	2.4628	1.5466	2.5293		2.5293	3.5097	4.5011	2.7690	1.0966	2.7690	3.4921	2.7769	1.0950	1.0950	2.7769	3.4921
C5	2.4628	1.5466	2.5293	2.5293		3.5097	4.5011	2.7690	2.7690	1.0966	2.7769	3.4921	3.4921	2.7769	1.0950	1.0950
C6	1.2083	2.6821	3.5097	3.5097	3.5097		1.0661	4.5347	4.5347	4.5347	3.5833	3.5833	3.5833	3.5833	3.5833	3.5833
H7	2.2744	3.7482	4.5011	4.5011	4.5011	1.0661		5.5537	5.5537	5.5537	4.4756	4.4756	4.4756	4.4756	4.4756	4.4756
H8	3.4150	2.1809	1.0966	2.7690	2.7690	4.5347	5.5537		2.5560	2.5560	1.7768	1.7768	3.1205	3.7774	3.7774	3.1205
H9	3.4150	2.1809	2.7690	1.0966	2.7690	4.5347	5.5537	2.5560		2.5560	3.7774	3.1205	1.7768	1.7768	3.1205	3.7774
H10	3.4150	2.1809	2.7690	2.7690	1.0966	4.5347	5.5537	2.5560	2.5560		3.1205	3.7774	3.7774	3.1205	1.7768	1.7768
H11	2.7274	2.1916	1.0950	3.4921	2.7769	3.5833	4.4756	1.7768	3.7774	3.1205		1.7727	3.7862	4.3473	3.7862	2.5746
H12	2.7274	2.1916	1.0950	2.7769	3.4921	3.5833	4.4756	1.7768	3.1205	3.7774	1.7727		2.5746	3.7862	4.3473	3.7862
H13	2.7274	2.1916	2.7769	1.0950	3.4921	3.5833	4.4756	3.1205	1.7768	3.7774	3.7862	2.5746		1.7727	3.7862	4.3473
H14	2.7274	2.1916	3.4921	1.0950	2.7769	3.5833	4.4756	3.7774	1.7768	3.1205	4.3473	3.7862	1.7727		2.5746	3.7862
H15	2.7274	2.1916	3.4921	2.7769	1.0950	3.5833	4.4756	3.7774	3.1205	1.7768	3.7862	4.3473	3.7862	2.5746		1.7727
H16	2.7274	2.1916	2.7769	3.4921	1.0950	3.5833	4.4756	3.1205	3.7774	1.7768	2.5746	3.7862	4.3473	3.7862	1.7727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.229	C1	C2	C4	109.229
C1	C2	C5	109.229	C1	C6	H7	180.000
C2	C1	C6	180.000	C2	C3	H8	110.034
C2	C3	H11	110.971	C2	C3	H12	110.971
C2	C4	H9	110.034	C2	C4	H13	110.971
C2	C4	H14	110.971	C2	C5	H10	110.034
C2	C5	H15	110.971	C2	C5	H16	110.971
C3	C2	C4	109.713	C3	C2	C5	109.713
C4	C2	C5	109.713	H8	C3	H11	108.342
H8	C3	H12	108.342	H9	C4	H13	108.342
H9	C4	H14	108.342	H10	C5	H15	108.342
H10	C5	H16	108.342	H11	C3	H12	108.091
H13	C4	H14	108.091	H15	C5	H16	108.091

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

using model chemistry: B3LYP/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	CHELPG	AIM	ESP
1	C	0.358	-0.194	-0.531	-0.190
2	C	-0.054	0.653	0.159	0.702
3	C	-0.433	-0.309	-0.019	-0.458
4	C	-0.433	-0.279	-0.019	-0.450
5	C	-0.433	-0.279	-0.019	-0.444
6	C	-0.526	-0.335	0.149	-0.367
7	H	0.184	0.245	0.161	0.270
8	H	0.141	0.054	0.007	0.096
9	H	0.141	0.047	0.007	0.095
10	H	0.141	0.047	0.007	0.093
11	H	0.152	0.064	0.016	0.111
12	H	0.152	0.064	0.016	0.111
13	H	0.152	0.056	0.016	0.109
14	H	0.152	0.055	0.016	0.108
15	H	0.152	0.055	0.016	0.108
16	H	0.152	0.056	0.016	0.107

	x	y	z	Total
	0.000	0.000	-0.592	0.592
CHELPG	0.000	0.004	-0.542	0.542
AIM	0.000	0.000	-0.601	0.601
ESP	0.001	-0.000	-0.595	0.595

<r²>	175.637
(<r²>)^1/2	13.253

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

using model chemistry: B3LYP/6-31G*

States and conformations

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