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	hartrees
Energy at 0K	-234.596221
Energy at 298.15K	-234.605653
Nuclear repulsion energy	226.948273

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3500	3348	66.33
2	A₁	3135	2999	60.58
3	A₁	3057	2924	25.58
4	A₁	2232	2135	6.60
5	A₁	1521	1455	9.73
6	A₁	1426	1364	2.59
7	A₁	1283	1228	23.21
8	A₁	907	868	1.80
9	A₁	707	677	0.56
10	A₁	377	361	0.10
11	A₂	3139	3003	0.00
12	A₂	1475	1411	0.00
13	A₂	964	923	0.00
14	A₂	218	208	0.00
15	E	3143	3007	35.57
15	E	3143	3007	35.57
16	E	3130	2994	4.95
16	E	3130	2994	4.95
17	E	3051	2919	22.12
17	E	3051	2919	22.12
18	E	1501	1436	8.36
18	E	1501	1436	8.37
19	E	1487	1423	0.33
19	E	1487	1423	0.33
20	E	1394	1334	9.84
20	E	1394	1334	9.84
21	E	1239	1185	6.18
21	E	1239	1185	6.18
22	E	1051	1006	0.07
22	E	1051	1006	0.07
23	E	944	903	0.75
23	E	944	903	0.75
24	E	684	655	43.66
24	E	684	655	43.65
25	E	558	534	7.28
25	E	558	534	7.28
26	E	353	338	0.56
26	E	353	338	0.56
27	E	274	263	0.00
27	E	274	263	0.00
28	E	178	170	0.73
28	E	178	170	0.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.167
C2	0.000	0.000	-0.300
C3	0.000	1.452	-0.803
C4	1.257	-0.726	-0.803
C5	-1.257	-0.726	-0.803
C6	0.000	0.000	2.368
H7	0.000	0.000	3.431
H8	0.000	1.467	-1.896
H9	1.271	-0.734	-1.896
H10	-1.271	-0.734	-1.896
H11	-0.884	1.986	-0.450
H12	0.884	1.986	-0.450
H13	2.162	-0.227	-0.450
H14	1.278	-1.758	-0.450
H15	-1.278	-1.758	-0.450
H16	-2.162	-0.227	-0.450

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4661	2.4468	2.4468	2.4468	1.2017	2.2642	3.3960	3.3960	3.3960	2.7090	2.7090	2.7090	2.7090	2.7090	2.7090
C2	1.4661		1.5365	1.5365	1.5365	2.6679	3.7303	2.1683	2.1683	2.1683	2.1789	2.1789	2.1789	2.1789	2.1789	2.1789
C3	2.4468	1.5365		2.5144	2.5144	3.4878	4.4758	1.0932	2.7540	2.7540	1.0914	1.0914	2.7599	3.4731	3.4731	2.7599
C4	2.4468	1.5365	2.5144		2.5144	3.4878	4.4758	2.7540	1.0932	2.7540	3.4731	2.7599	1.0914	1.0914	2.7599	3.4731
C5	2.4468	1.5365	2.5144	2.5144		3.4878	4.4758	2.7540	2.7540	1.0932	2.7599	3.4731	3.4731	2.7599	1.0914	1.0914
C6	1.2017	2.6679	3.4878	3.4878	3.4878		1.0625	4.5098	4.5098	4.5098	3.5593	3.5593	3.5593	3.5593	3.5593	3.5593
H7	2.2642	3.7303	4.4758	4.4758	4.4758	1.0625		5.5253	5.5253	5.5253	4.4482	4.4482	4.4482	4.4482	4.4482	4.4482
H8	3.3960	2.1683	1.0932	2.7540	2.7540	4.5098	5.5253		2.5412	2.5412	1.7724	1.7724	3.1041	3.7588	3.7588	3.1041
H9	3.3960	2.1683	2.7540	1.0932	2.7540	4.5098	5.5253	2.5412		2.5412	3.7588	3.1041	1.7724	1.7724	3.1041	3.7588
H10	3.3960	2.1683	2.7540	2.7540	1.0932	4.5098	5.5253	2.5412	2.5412		3.1041	3.7588	3.7588	3.1041	1.7724	1.7724
H11	2.7090	2.1789	1.0914	3.4731	2.7599	3.5593	4.4482	1.7724	3.7588	3.1041		1.7680	3.7650	4.3235	3.7650	2.5556
H12	2.7090	2.1789	1.0914	2.7599	3.4731	3.5593	4.4482	1.7724	3.1041	3.7588	1.7680		2.5556	3.7650	4.3235	3.7650
H13	2.7090	2.1789	2.7599	1.0914	3.4731	3.5593	4.4482	3.1041	1.7724	3.7588	3.7650	2.5556		1.7680	3.7650	4.3235
H14	2.7090	2.1789	3.4731	1.0914	2.7599	3.5593	4.4482	3.7588	1.7724	3.1041	4.3235	3.7650	1.7680		2.5556	3.7650
H15	2.7090	2.1789	3.4731	2.7599	1.0914	3.5593	4.4482	3.7588	3.1041	1.7724	3.7650	4.3235	3.7650	2.5556		1.7680
H16	2.7090	2.1789	2.7599	3.4731	1.0914	3.5593	4.4482	3.1041	3.7588	1.7724	2.5556	3.7650	4.3235	3.7650	1.7680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.128	C1	C2	C4	109.128
C1	C2	C5	109.128	C1	C6	H7	180.000
C2	C1	C6	180.000	C2	C3	H8	109.939
C2	C3	H11	110.880	C2	C3	H12	110.880
C2	C4	H9	109.939	C2	C4	H13	110.880
C2	C4	H14	110.880	C2	C5	H10	109.939
C2	C5	H15	110.880	C2	C5	H16	110.880
C3	C2	C4	109.812	C3	C2	C5	109.812
C4	C2	C5	109.812	H8	C3	H11	108.442
H8	C3	H12	108.442	H9	C4	H13	108.442
H9	C4	H14	108.442	H10	C5	H15	108.442
H10	C5	H16	108.442	H11	C3	H12	108.177
H13	C4	H14	108.177	H15	C5	H16	108.177

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

using model chemistry: mPW1PW91/6-311G**

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	0.182
2	C	-0.445
3	C	-0.259
4	C	-0.259
5	C	-0.259
6	C	-0.212
7	H	0.101
8	H	0.120
9	H	0.120
10	H	0.120
11	H	0.132
12	H	0.132
13	H	0.132
14	H	0.132
15	H	0.132
16	H	0.132

<r²>	174.056
(<r²>)^1/2	13.193

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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