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	hartrees
Energy at 0K	-233.059214
Energy at 298.15K	-233.069194
HF Energy	-233.059214
Nuclear repulsion energy	227.434115

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3617	3278	69.13
2	A₁	3232	2929	92.65
3	A₁	3170	2874	32.69
4	A₁	2371	2149	6.62
5	A₁	1636	1483	7.30
6	A₁	1557	1411	1.21
7	A₁	1378	1249	25.16
8	A₁	950	861	0.00
9	A₁	728	660	1.55
10	A₁	410	371	0.09
11	A₂	3231	2929	0.00
12	A₂	1596	1447	0.00
13	A₂	1048	950	0.00
14	A₂	237	215	0.00
15	E	3238	2935	54.49
15	E	3238	2935	54.49
16	E	3222	2921	5.35
16	E	3222	2921	5.35
17	E	3161	2865	28.01
17	E	3161	2865	28.01
18	E	1619	1467	6.39
18	E	1619	1467	6.39
19	E	1606	1455	0.13
19	E	1606	1455	0.13
20	E	1525	1382	5.13
20	E	1525	1382	5.13
21	E	1339	1214	5.50
21	E	1339	1214	5.50
22	E	1143	1036	0.42
22	E	1143	1036	0.42
23	E	1007	913	0.16
23	E	1007	913	0.16
24	E	811	735	46.98
24	E	811	735	46.98
25	E	609	552	13.93
25	E	609	552	13.93
26	E	383	347	0.72
26	E	383	347	0.72
27	E	301	273	0.00
27	E	301	273	0.00
28	E	204	185	1.17
28	E	204	185	1.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.184
C2	0.000	0.000	-0.309
C3	0.000	1.451	-0.808
C4	1.257	-0.726	-0.808
C5	-1.257	-0.726	-0.808
C6	0.000	0.000	2.368
H7	0.000	0.000	3.412
H8	0.000	1.458	-1.874
H9	1.263	-0.729	-1.874
H10	-1.263	-0.729	-1.874
H11	-0.867	1.965	-0.451
H12	0.867	1.965	-0.451
H13	2.135	-0.232	-0.451
H14	1.269	-1.733	-0.451
H15	-1.269	-1.733	-0.451
H16	-2.135	-0.232	-0.451

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4924	2.4640	2.4640	2.4640	1.1841	2.2285	3.3874	3.3874	3.3874	2.6990	2.6990	2.6990	2.6990	2.6990	2.6990
C2	1.4924		1.5346	1.5346	1.5346	2.6765	3.7209	2.1391	2.1391	2.1391	2.1526	2.1526	2.1526	2.1526	2.1526	2.1526
C3	2.4640	1.5346		2.5137	2.5137	3.4912	4.4622	1.0662	2.7361	2.7361	1.0690	1.0690	2.7423	3.4464	3.4464	2.7423
C4	2.4640	1.5346	2.5137		2.5137	3.4912	4.4622	2.7361	1.0662	2.7361	3.4464	2.7423	1.0690	1.0690	2.7423	3.4464
C5	2.4640	1.5346	2.5137	2.5137		3.4912	4.4622	2.7361	2.7361	1.0662	2.7423	3.4464	3.4464	2.7423	1.0690	1.0690
C6	1.1841	2.6765	3.4912	3.4912	3.4912		1.0444	4.4851	4.4851	4.4851	3.5436	3.5436	3.5436	3.5436	3.5436	3.5436
H7	2.2285	3.7209	4.4622	4.4622	4.4622	1.0444		5.4833	5.4833	5.4833	4.4198	4.4198	4.4198	4.4198	4.4198	4.4198
H8	3.3874	2.1391	1.0662	2.7361	2.7361	4.4851	5.4833		2.5259	2.5259	1.7415	1.7415	3.0727	3.7176	3.7176	3.0727
H9	3.3874	2.1391	2.7361	1.0662	2.7361	4.4851	5.4833	2.5259		2.5259	3.7176	3.0727	1.7415	1.7415	3.0727	3.7176
H10	3.3874	2.1391	2.7361	2.7361	1.0662	4.4851	5.4833	2.5259	2.5259		3.0727	3.7176	3.7176	3.0727	1.7415	1.7415
H11	2.6990	2.1526	1.0690	3.4464	2.7423	3.5436	4.4198	1.7415	3.7176	3.0727		1.7335	3.7203	4.2706	3.7203	2.5372
H12	2.6990	2.1526	1.0690	2.7423	3.4464	3.5436	4.4198	1.7415	3.0727	3.7176	1.7335		2.5372	3.7203	4.2706	3.7203
H13	2.6990	2.1526	2.7423	1.0690	3.4464	3.5436	4.4198	3.0727	1.7415	3.7176	3.7203	2.5372		1.7335	3.7203	4.2706
H14	2.6990	2.1526	3.4464	1.0690	2.7423	3.5436	4.4198	3.7176	1.7415	3.0727	4.2706	3.7203	1.7335		2.5372	3.7203
H15	2.6990	2.1526	3.4464	2.7423	1.0690	3.5436	4.4198	3.7176	3.0727	1.7415	3.7203	4.2706	3.7203	2.5372		1.7335
H16	2.6990	2.1526	2.7423	3.4464	1.0690	3.5436	4.4198	3.0727	3.7176	1.7415	2.5372	3.7203	4.2706	3.7203	1.7335

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.967	C1	C2	C4	108.967
C1	C2	C5	108.967	C1	C6	H7	180.000
C2	C1	C6	180.000	C2	C3	H8	109.347
C2	C3	H11	110.256	C2	C3	H12	110.256
C2	C4	H9	109.347	C2	C4	H13	110.256
C2	C4	H14	110.256	C2	C5	H10	109.347
C2	C5	H15	110.256	C2	C5	H16	110.256
C3	C2	C4	109.971	C3	C2	C5	109.971
C4	C2	C5	109.971	H8	C3	H11	109.304
H8	C3	H12	109.304	H9	C4	H13	109.305
H9	C4	H14	109.304	H10	C5	H15	109.304
H10	C5	H16	109.305	H11	C3	H12	108.350
H13	C4	H14	108.350	H15	C5	H16	108.350

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

using model chemistry: HF/Def2TZVPP

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	-0.454
2	C	0.153
3	C	-0.231
4	C	-0.231
5	C	-0.231
6	C	0.192
7	H	0.195
8	H	0.061
9	H	0.061
10	H	0.061
11	H	0.070
12	H	0.070
13	H	0.070
14	H	0.070
15	H	0.070
16	H	0.070

<r²>	174.039
(<r²>)^1/2	13.192

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

using model chemistry: HF/Def2TZVPP

States and conformations

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