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	hartrees
Energy at 0K	-233.054492
Energy at 298.15K	-233.064441
HF Energy	-233.054492
Nuclear repulsion energy	227.448308

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3614	3269	70.31
2	A	3235	2927	53.80
3	A	3235	2927	53.80
4	A	3229	2921	91.56
5	A	3229	2921	0.00
6	A	3219	2912	5.12
7	A	3219	2912	5.12
8	A	3168	2866	33.28
9	A	3158	2857	27.46
10	A	3158	2857	27.46
11	A	2367	2141	7.94
12	A	1635	1479	7.16
13	A	1618	1464	6.60
14	A	1618	1464	6.60
15	A	1605	1452	0.07
16	A	1605	1452	0.07
17	A	1595	1443	0.00
18	A	1556	1407	1.04
19	A	1524	1379	5.26
20	A	1524	1379	5.26
21	A	1378	1247	25.34
22	A	1339	1211	5.42
23	A	1339	1211	5.42
24	A	1143	1034	0.42
25	A	1143	1034	0.42
26	A	1048	948	0.00
27	A	1007	911	0.16
28	A	1007	911	0.16
29	A	949	859	0.00
30	A	808	731	44.90
31	A	808	731	44.90
32	A	728	658	1.56
33	A	607	549	13.81
34	A	607	549	13.81
35	A	409	370	0.10
36	A	382	346	0.75
37	A	382	346	0.75
38	A	299	271	0.00
39	A	299	271	0.00
40	A	233	211	0.00
41	A	203	183	1.20
42	A	203	183	1.20

Atom	x (Å)	y (Å)	z (Å)
C1	1.177	-0.000	0.000
C2	-0.302	-0.000	0.000
C3	-0.803	-0.014	1.452
C4	-0.803	1.265	-0.714
C5	-0.803	-1.250	-0.738
C6	2.360	-0.000	0.000
H7	3.414	-0.000	0.000
H8	-1.887	-0.015	1.470
H9	-1.887	1.280	-0.722
H10	-1.887	-1.266	-0.748
H11	-0.453	-0.896	1.973
H12	-0.453	0.857	1.991
H13	-0.452	2.157	-0.211
H14	-0.452	1.296	-1.738
H15	-0.452	-1.261	-1.763
H16	-0.453	-2.153	-0.253

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4786	2.4549	2.4549	2.4549	1.1830	2.2368	3.3978	3.3978	3.3978	2.7115	2.7115	2.7115	2.7115	2.7115	2.7115
C2	1.4786		1.5360	1.5360	1.5360	2.6615	3.7154	2.1615	2.1615	2.1615	2.1727	2.1727	2.1727	2.1727	2.1727	2.1727
C3	2.4549	1.5360		2.5151	2.5151	3.4799	4.4594	1.0841	2.7529	2.7529	1.0826	1.0826	2.7573	3.4658	3.4658	2.7573
C4	2.4549	1.5360	2.5151		2.5151	3.4798	4.4592	2.7529	1.0841	2.7529	3.4658	2.7573	1.0826	1.0826	2.7573	3.4658
C5	2.4549	1.5360	2.5151	2.5151		3.4798	4.4593	2.7529	2.7529	1.0841	2.7573	3.4658	3.4658	2.7573	1.0826	1.0826
C6	1.1830	2.6615	3.4799	3.4798	3.4798		1.0539	4.4936	4.4935	4.4935	3.5507	3.5506	3.5505	3.5505	3.5505	3.5506
H7	2.2368	3.7154	4.4594	4.4592	4.4593	1.0539		5.5003	5.5002	5.5002	4.4324	4.4323	4.4322	4.4322	4.4322	4.4323
H8	3.3978	2.1615	1.0841	2.7529	2.7529	4.4936	5.5003		2.5458	2.5458	1.7571	1.7571	3.0978	3.7497	3.7497	3.0978
H9	3.3978	2.1615	2.7529	1.0841	2.7529	4.4935	5.5002	2.5458		2.5458	3.7497	3.0979	1.7571	1.7571	3.0978	3.7497
H10	3.3978	2.1615	2.7529	2.7529	1.0841	4.4935	5.5002	2.5458	2.5458		3.0978	3.7497	3.7497	3.0978	1.7571	1.7571
H11	2.7115	2.1727	1.0826	3.4658	2.7573	3.5507	4.4324	1.7571	3.7497	3.0978		1.7532	3.7541	4.3099	3.7541	2.5568
H12	2.7115	2.1727	1.0826	2.7573	3.4658	3.5506	4.4323	1.7571	3.0979	3.7497	1.7532		2.5568	3.7541	4.3099	3.7541
H13	2.7115	2.1727	2.7573	1.0826	3.4658	3.5505	4.4322	3.0978	1.7571	3.7497	3.7541	2.5568		1.7532	3.7541	4.3099
H14	2.7115	2.1727	3.4658	1.0826	2.7573	3.5505	4.4322	3.7497	1.7571	3.0978	4.3099	3.7541	1.7532		2.5568	3.7541
H15	2.7115	2.1727	3.4658	2.7573	1.0826	3.5505	4.4322	3.7497	3.0978	1.7571	3.7541	4.3099	3.7541	2.5568		1.7532
H16	2.7115	2.1727	2.7573	3.4658	1.0826	3.5506	4.4323	3.0978	3.7497	1.7571	2.5568	3.7541	4.3099	3.7541	1.7532

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.029	C1	C2	C4	109.029
C1	C2	C5	109.029	C1	C6	H7	179.996
C2	C1	C6	179.993	C2	C3	H8	109.966
C2	C3	H11	110.947	C2	C3	H12	110.947
C2	C4	H9	109.966	C2	C4	H13	110.947
C2	C4	H14	110.947	C2	C5	H10	109.966
C2	C5	H15	110.947	C2	C5	H16	110.947
C3	C2	C4	109.910	C3	C2	C5	109.910
C4	C2	C5	109.910	H8	C3	H11	108.379
H8	C3	H12	108.379	H9	C4	H13	108.379
H9	C4	H14	108.379	H10	C5	H15	108.379
H10	C5	H16	108.379	H11	C3	H12	108.135
H13	C4	H14	108.135	H15	C5	H16	108.135

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

using model chemistry: HF/daug-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	0.686
2	C	1.884
3	C	-1.594
4	C	-1.594
5	C	-1.594
6	C	-1.578
7	H	0.649
8	H	0.391
9	H	0.391
10	H	0.391
11	H	0.328
12	H	0.328
13	H	0.328
14	H	0.328
15	H	0.328
16	H	0.328

<r²>	174.034
(<r²>)^1/2	13.192

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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