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	hartrees
Energy at 0K	-234.580311
Energy at 298.15K	-234.589728
HF Energy	-234.580311
Nuclear repulsion energy	226.665035

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3483	3331	63.61
2	A₁	3133	2996	66.64
3	A₁	3053	2920	25.53
4	A₁	2240	2143	5.27
5	A₁	1525	1459	9.69
6	A₁	1434	1372	3.86
7	A₁	1284	1228	23.17
8	A₁	906	866	1.24
9	A₁	707	676	0.71
10	A₁	386	369	0.09
11	A₂	3135	2999	0.00
12	A₂	1474	1410	0.00
13	A₂	976	934	0.00
14	A₂	197	189	0.00
15	E	3139	3003	37.87
15	E	3139	3003	37.73
16	E	3127	2991	5.23
16	E	3127	2991	5.19
17	E	3048	2915	24.71
17	E	3048	2915	24.67
18	E	1500	1435	8.93
18	E	1500	1435	8.94
19	E	1490	1425	0.13
19	E	1490	1425	0.14
20	E	1403	1342	9.97
20	E	1403	1342	9.99
21	E	1244	1190	5.95
21	E	1244	1190	5.96
22	E	1054	1008	0.13
22	E	1054	1008	0.12
23	E	948	907	0.66
23	E	948	907	0.67
24	E	683	653	40.99
24	E	683	653	41.01
25	E	563	539	10.12
25	E	563	539	10.07
26	E	364	349	0.65
26	E	364	349	0.64
27	E	267	256	0.00
27	E	267	256	0.00
28	E	175	167	0.96
28	E	174	167	0.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.177
C2	0.000	0.000	-0.311
C3	0.000	1.453	-0.810
C4	1.258	-0.726	-0.810
C5	-1.258	-0.726	-0.810
C6	0.000	0.000	2.383
H7	0.000	0.000	3.434
H8	0.000	1.459	-1.882
H9	1.264	-0.730	-1.882
H10	-1.264	-0.730	-1.882
H11	-0.872	1.968	-0.450
H12	0.872	1.968	-0.450
H13	2.140	-0.228	-0.450
H14	1.268	-1.739	-0.450
H15	-1.268	-1.739	-0.450
H16	-2.140	-0.228	-0.450

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4880	2.4613	2.4613	2.4613	1.2056	2.2566	3.3896	3.3896	3.3896	2.6978	2.6978	2.6978	2.6978	2.6978	2.6978
C2	1.4880		1.5359	1.5359	1.5359	2.6936	3.7447	2.1444	2.1444	2.1444	2.1568	2.1568	2.1568	2.1568	2.1568	2.1568
C3	2.4613	1.5359		2.5159	2.5159	3.5075	4.4854	1.0725	2.7402	2.7402	1.0753	1.0753	2.7451	3.4533	3.4533	2.7451
C4	2.4613	1.5359	2.5159		2.5159	3.5075	4.4854	2.7402	1.0725	2.7402	3.4533	2.7451	1.0753	1.0753	2.7451	3.4533
C5	2.4613	1.5359	2.5159	2.5159		3.5075	4.4854	2.7402	2.7402	1.0725	2.7451	3.4533	3.4533	2.7451	1.0753	1.0753
C6	1.2056	2.6936	3.5075	3.5075	3.5075		1.0510	4.5078	4.5078	4.5078	3.5572	3.5572	3.5572	3.5572	3.5572	3.5572
H7	2.2566	3.7447	4.4854	4.4854	4.4854	1.0510		5.5127	5.5127	5.5127	4.4398	4.4398	4.4398	4.4398	4.4398	4.4398
H8	3.3896	2.1444	1.0725	2.7402	2.7402	4.5078	5.5127		2.5273	2.5273	1.7529	1.7529	3.0792	3.7270	3.7270	3.0792
H9	3.3896	2.1444	2.7402	1.0725	2.7402	4.5078	5.5127	2.5273		2.5273	3.7270	3.0792	1.7529	1.7529	3.0792	3.7270
H10	3.3896	2.1444	2.7402	2.7402	1.0725	4.5078	5.5127	2.5273	2.5273		3.0792	3.7270	3.7270	3.0792	1.7529	1.7529
H11	2.6978	2.1568	1.0753	3.4533	2.7451	3.5572	4.4398	1.7529	3.7270	3.0792		1.7447	3.7280	4.2804	3.7280	2.5357
H12	2.6978	2.1568	1.0753	2.7451	3.4533	3.5572	4.4398	1.7529	3.0792	3.7270	1.7447		2.5357	3.7280	4.2804	3.7280
H13	2.6978	2.1568	2.7451	1.0753	3.4533	3.5572	4.4398	3.0792	1.7529	3.7270	3.7280	2.5357		1.7447	3.7280	4.2804
H14	2.6978	2.1568	3.4533	1.0753	2.7451	3.5572	4.4398	3.7270	1.7529	3.0792	4.2804	3.7280	1.7447		2.5357	3.7280
H15	2.6978	2.1568	3.4533	2.7451	1.0753	3.5572	4.4398	3.7270	3.0792	1.7529	3.7280	4.2804	3.7280	2.5357		1.7447
H16	2.6978	2.1568	2.7451	3.4533	1.0753	3.5572	4.4398	3.0792	3.7270	1.7529	2.5357	3.7280	4.2804	3.7280	1.7447

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.959	C1	C2	C4	108.959
C1	C2	C5	108.959	C1	C6	H7	180.000
C2	C1	C6	180.000	C2	C3	H8	109.312
C2	C3	H11	110.127	C2	C3	H12	110.127
C2	C4	H9	109.312	C2	C4	H13	110.127
C2	C4	H14	110.127	C2	C5	H10	109.312
C2	C5	H15	110.127	C2	C5	H16	110.127
C3	C2	C4	109.979	C3	C2	C5	109.979
C4	C2	C5	109.979	H8	C3	H11	109.407
H8	C3	H12	109.407	H9	C4	H13	109.407
H9	C4	H14	109.407	H10	C5	H15	109.407
H10	C5	H16	109.407	H11	C3	H12	108.443
H13	C4	H14	108.443	H15	C5	H16	108.443

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

using model chemistry: wB97X-D/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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Number	Element	Mulliken
1	C	0.137
2	C	-0.374
3	C	-0.259
4	C	-0.259
5	C	-0.259
6	C	-0.214
7	H	0.115
8	H	0.116
9	H	0.116
10	H	0.116
11	H	0.128
12	H	0.128
13	H	0.128
14	H	0.128
15	H	0.128
16	H	0.128

	x	y	z
x	8.404	0.000	0.000
y	0.000	8.404	-0.002
z	0.000	-0.002	11.952

<r²>	174.491
(<r²>)^1/2	13.209

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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