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	hartrees
Energy at 0K	-234.598584
Energy at 298.15K	-234.607999
HF Energy	-234.598584
Nuclear repulsion energy	226.892231

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3484	3327	71.79
2	A₁	3141	2999	61.05
3	A₁	3061	2924	23.97
4	A₁	2246	2145	8.44
5	A₁	1528	1459	9.88
6	A₁	1440	1375	3.53
7	A₁	1286	1228	23.05
8	A₁	905	864	1.29
9	A₁	707	675	0.65
10	A₁	387	370	0.06
11	A₂	3143	3002	0.00
12	A₂	1478	1412	0.00
13	A₂	982	938	0.00
14	A₂	192	184	0.00
15	E	3147	3006	34.34
15	E	3147	3006	34.20
16	E	3135	2994	4.90
16	E	3135	2994	4.94
17	E	3056	2919	23.04
17	E	3056	2919	23.08
18	E	1504	1436	9.12
18	E	1504	1436	9.13
19	E	1493	1426	0.24
19	E	1493	1426	0.23
20	E	1409	1345	9.77
20	E	1409	1345	9.80
21	E	1246	1190	6.03
21	E	1246	1190	6.05
22	E	1058	1010	0.29
22	E	1058	1010	0.28
23	E	950	907	0.49
23	E	950	907	0.50
24	E	674	644	43.99
24	E	674	644	44.03
25	E	566	540	12.93
25	E	565	540	12.86
26	E	366	349	0.74
26	E	366	349	0.73
27	E	265	253	0.00
27	E	265	253	0.00
28	E	176	168	1.29
28	E	176	168	1.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.176
C2	0.000	0.000	-0.311
C3	0.000	1.451	-0.809
C4	1.257	-0.726	-0.809
C5	-1.257	-0.726	-0.809
C6	0.000	0.000	2.380
H7	0.000	0.000	3.431
H8	0.000	1.457	-1.881
H9	1.262	-0.729	-1.881
H10	-1.262	-0.729	-1.881
H11	-0.872	1.967	-0.449
H12	0.872	1.967	-0.449
H13	2.139	-0.228	-0.449
H14	1.267	-1.738	-0.449
H15	-1.267	-1.738	-0.449
H16	-2.139	-0.228	-0.449

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4869	2.4596	2.4596	2.4596	1.2037	2.2551	3.3871	3.3871	3.3871	2.6965	2.6965	2.6965	2.6965	2.6965	2.6965
C2	1.4869		1.5348	1.5348	1.5348	2.6906	3.7420	2.1426	2.1426	2.1426	2.1557	2.1557	2.1557	2.1557	2.1557	2.1557
C3	2.4596	1.5348		2.5140	2.5140	3.5041	4.4822	1.0720	2.7377	2.7377	1.0748	1.0748	2.7434	3.4511	3.4511	2.7434
C4	2.4596	1.5348	2.5140		2.5140	3.5041	4.4822	2.7377	1.0720	2.7377	3.4511	2.7434	1.0748	1.0748	2.7434	3.4511
C5	2.4596	1.5348	2.5140	2.5140		3.5041	4.4822	2.7377	2.7377	1.0720	2.7434	3.4511	3.4511	2.7434	1.0748	1.0748
C6	1.2037	2.6906	3.5041	3.5041	3.5041		1.0514	4.5036	4.5036	4.5036	3.5544	3.5544	3.5544	3.5544	3.5544	3.5544
H7	2.2551	3.7420	4.4822	4.4822	4.4822	1.0514		5.5089	5.5089	5.5089	4.4373	4.4373	4.4373	4.4373	4.4373	4.4373
H8	3.3871	2.1426	1.0720	2.7377	2.7377	4.5036	5.5089		2.5241	2.5241	1.7520	1.7520	3.0768	3.7240	3.7240	3.0768
H9	3.3871	2.1426	2.7377	1.0720	2.7377	4.5036	5.5089	2.5241		2.5241	3.7240	3.0768	1.7520	1.7520	3.0768	3.7240
H10	3.3871	2.1426	2.7377	2.7377	1.0720	4.5036	5.5089	2.5241	2.5241		3.0768	3.7240	3.7240	3.0768	1.7520	1.7520
H11	2.6965	2.1557	1.0748	3.4511	2.7434	3.5544	4.4373	1.7520	3.7240	3.0768		1.7439	3.7260	4.2782	3.7260	2.5343
H12	2.6965	2.1557	1.0748	2.7434	3.4511	3.5544	4.4373	1.7520	3.0768	3.7240	1.7439		2.5343	3.7260	4.2782	3.7260
H13	2.6965	2.1557	2.7434	1.0748	3.4511	3.5544	4.4373	3.0768	1.7520	3.7240	3.7260	2.5343		1.7439	3.7260	4.2782
H14	2.6965	2.1557	3.4511	1.0748	2.7434	3.5544	4.4373	3.7240	1.7520	3.0768	4.2782	3.7260	1.7439		2.5343	3.7260
H15	2.6965	2.1557	3.4511	2.7434	1.0748	3.5544	4.4373	3.7240	3.0768	1.7520	3.7260	4.2782	3.7260	2.5343		1.7439
H16	2.6965	2.1557	2.7434	3.4511	1.0748	3.5544	4.4373	3.0768	3.7240	1.7520	2.5343	3.7260	4.2782	3.7260	1.7439

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.963	C1	C2	C4	108.963
C1	C2	C5	108.963	C1	C6	H7	180.000
C2	C1	C6	180.000	C2	C3	H8	109.276
C2	C3	H11	110.151	C2	C3	H12	110.151
C2	C4	H9	109.276	C2	C4	H13	110.151
C2	C4	H14	110.151	C2	C5	H10	109.276
C2	C5	H15	110.151	C2	C5	H16	110.151
C3	C2	C4	109.974	C3	C2	C5	109.974
C4	C2	C5	109.974	H8	C3	H11	109.400
H8	C3	H12	109.400	H9	C4	H13	109.400
H9	C4	H14	109.400	H10	C5	H15	109.400
H10	C5	H16	109.400	H11	C3	H12	108.445
H13	C4	H14	108.445	H15	C5	H16	108.445

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

using model chemistry: wB97X-D/TZVP

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	-0.055
2	C	0.051
3	C	-0.392
4	C	-0.392
5	C	-0.392
6	C	-0.206
7	H	0.158
8	H	0.137
9	H	0.137
10	H	0.137
11	H	0.137
12	H	0.137
13	H	0.137
14	H	0.137
15	H	0.137
16	H	0.137

	x	y	z
x	8.868	0.000	0.000
y	0.000	8.868	-0.002
z	0.000	-0.002	12.351

<r²>	174.314
(<r²>)^1/2	13.203

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

using model chemistry: wB97X-D/TZVP

States and conformations

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