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	hartrees
Energy at 0K	-233.945440
Energy at 298.15K	-233.954900
HF Energy	-233.009461
Nuclear repulsion energy	226.651242

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3490	3305	52.73
2	A₁	3167	2999	57.37
3	A₁	3074	2912	19.38
4	A₁	2127	2015	0.64
5	A₁	1557	1475	12.99
6	A₁	1461	1384	4.57
7	A₁	1307	1238	19.73
8	A₁	930	880	1.23
9	A₁	715	678	0.75
10	A₁	390	369	0.10
11	A₂	3171	3003	0.00
12	A₂	1511	1431	0.00
13	A₂	986	934	0.00
14	A₂	241	228	0.00
15	E	3175	3007	31.63
15	E	3175	3007	31.63
16	E	3161	2994	3.98
16	E	3161	2994	3.98
17	E	3070	2907	20.12
17	E	3070	2907	20.12
18	E	1538	1457	9.90
18	E	1538	1457	9.90
19	E	1521	1441	0.38
19	E	1521	1441	0.38
20	E	1430	1355	13.65
20	E	1430	1355	13.65
21	E	1270	1203	4.56
21	E	1270	1203	4.56
22	E	1077	1020	0.05
22	E	1077	1020	0.05
23	E	972	921	0.69
23	E	972	921	0.69
24	E	587	556	51.38
24	E	587	556	51.38
25	E	549	520	1.03
25	E	549	520	1.03
26	E	369	350	0.38
26	E	369	350	0.38
27	E	303	287	0.00
27	E	303	287	0.00
28	E	169	160	0.41
28	E	169	160	0.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.166
C2	0.000	0.000	-0.302
C3	0.000	1.448	-0.807
C4	1.254	-0.724	-0.807
C5	-1.254	-0.724	-0.807
C6	0.000	0.000	2.385
H7	0.000	0.000	3.450
H8	0.000	1.462	-1.901
H9	1.266	-0.731	-1.901
H10	-1.266	-0.731	-1.901
H11	-0.886	1.982	-0.453
H12	0.886	1.982	-0.453
H13	2.159	-0.224	-0.453
H14	1.273	-1.758	-0.453
H15	-1.273	-1.758	-0.453
H16	-2.159	-0.224	-0.453

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4671	2.4471	2.4471	2.4471	1.2198	2.2848	3.3977	3.3977	3.3977	2.7078	2.7078	2.7078	2.7078	2.7078	2.7078
C2	1.4671		1.5338	1.5338	1.5338	2.6869	3.7520	2.1673	2.1673	2.1673	2.1759	2.1759	2.1759	2.1759	2.1759	2.1759
C3	2.4471	1.5338		2.5083	2.5083	3.5055	4.4969	1.0945	2.7477	2.7477	1.0927	1.0927	2.7536	3.4677	3.4677	2.7536
C4	2.4471	1.5338	2.5083		2.5083	3.5055	4.4969	2.7477	1.0945	2.7477	3.4677	2.7536	1.0927	1.0927	2.7536	3.4677
C5	2.4471	1.5338	2.5083	2.5083		3.5055	4.4969	2.7477	2.7477	1.0945	2.7536	3.4677	3.4677	2.7536	1.0927	1.0927
C6	1.2198	2.6869	3.5055	3.5055	3.5055		1.0650	4.5293	4.5293	4.5293	3.5734	3.5734	3.5734	3.5734	3.5734	3.5734
H7	2.2848	3.7520	4.4969	4.4969	4.4969	1.0650		5.5479	5.5479	5.5479	4.4665	4.4665	4.4665	4.4665	4.4665	4.4665
H8	3.3977	2.1673	1.0945	2.7477	2.7477	4.5293	5.5479		2.5325	2.5325	1.7752	1.7752	3.0986	3.7532	3.7532	3.0986
H9	3.3977	2.1673	2.7477	1.0945	2.7477	4.5293	5.5479	2.5325		2.5325	3.7532	3.0986	1.7752	1.7752	3.0986	3.7532
H10	3.3977	2.1673	2.7477	2.7477	1.0945	4.5293	5.5479	2.5325	2.5325		3.0986	3.7532	3.7532	3.0986	1.7752	1.7752
H11	2.7078	2.1759	1.0927	3.4677	2.7536	3.5734	4.4665	1.7752	3.7532	3.0986		1.7711	3.7596	4.3180	3.7596	2.5470
H12	2.7078	2.1759	1.0927	2.7536	3.4677	3.5734	4.4665	1.7752	3.0986	3.7532	1.7711		2.5470	3.7596	4.3180	3.7596
H13	2.7078	2.1759	2.7536	1.0927	3.4677	3.5734	4.4665	3.0986	1.7752	3.7532	3.7596	2.5470		1.7711	3.7596	4.3180
H14	2.7078	2.1759	3.4677	1.0927	2.7536	3.5734	4.4665	3.7532	1.7752	3.0986	4.3180	3.7596	1.7711		2.5470	3.7596
H15	2.7078	2.1759	3.4677	2.7536	1.0927	3.5734	4.4665	3.7532	3.0986	1.7752	3.7596	4.3180	3.7596	2.5470		1.7711
H16	2.7078	2.1759	2.7536	3.4677	1.0927	3.5734	4.4665	3.0986	3.7532	1.7752	2.5470	3.7596	4.3180	3.7596	1.7711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.240	C1	C2	C4	109.240
C1	C2	C5	109.240	C1	C6	H7	180.000
C2	C1	C6	180.000	C2	C3	H8	109.971
C2	C3	H11	110.755	C2	C3	H12	110.755
C2	C4	H9	109.971	C2	C4	H13	110.755
C2	C4	H14	110.755	C2	C5	H10	109.971
C2	C5	H15	110.755	C2	C5	H16	110.755
C3	C2	C4	109.702	C3	C2	C5	109.702
C4	C2	C5	109.702	H8	C3	H11	108.511
H8	C3	H12	108.511	H9	C4	H13	108.511
H9	C4	H14	108.511	H10	C5	H15	108.511
H10	C5	H16	108.511	H11	C3	H12	108.268
H13	C4	H14	108.268	H15	C5	H16	108.268

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

using model chemistry: MP2=FULL/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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All results from a given calculation for C6H10 (1-Butyne, 3,3-dimethyl-)

using model chemistry: MP2=FULL/6-311G*

States and conformations

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