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	hartrees
Energy at 0K	-39.068300
Energy at 298.15K	-39.077469
HF Energy	-38.564815
Nuclear repulsion energy	120.470151

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3449	3333	32.25
2	A₁	3134	3028	134.36
3	A₁	3022	2920	33.89
4	A₁	2039	1970	0.31
5	A₁	1538	1486	11.94
6	A₁	1464	1414	3.53
7	A₁	1289	1246	29.43
8	A₁	899	869	0.21
9	A₁	676	653	1.40
10	A₁	378	365	0.32
11	A₂	3132	3026	0.00
12	A₂	1509	1458	0.00
13	A₂	992	959	0.00
14	A₂	239	231	0.00
15	E	3140	3034	71.59
15	E	3140	3034	71.59
16	E	3125	3020	9.47
16	E	3125	3020	9.47
17	E	3020	2918	42.60
17	E	3020	2918	42.60
18	E	1529	1478	7.46
18	E	1529	1478	7.46
19	E	1513	1462	1.02
19	E	1513	1462	1.02
20	E	1437	1389	8.24
20	E	1437	1389	8.24
21	E	1261	1218	9.74
21	E	1261	1218	9.74
22	E	1077	1041	0.31
22	E	1077	1041	0.31
23	E	956	924	0.34
23	E	956	924	0.34
24	E	647	625	84.17
24	E	647	625	84.17
25	E	503	486	0.44
25	E	503	486	0.44
26	E	351	340	0.53
26	E	351	340	0.53
27	E	284	275	0.00
27	E	284	275	0.00
28	E	127	123	0.77
28	E	127	123	0.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.199
C2	0.000	0.000	-0.315
C3	0.000	1.486	-0.835
C4	1.287	-0.743	-0.835
C5	-1.287	-0.743	-0.835
C6	0.000	0.000	2.478
H7	0.000	0.000	3.554
H8	0.000	1.493	-1.948
H9	1.293	-0.746	-1.948
H10	-1.293	-0.746	-1.948
H11	-0.901	2.027	-0.474
H12	0.901	2.027	-0.474
H13	2.205	-0.233	-0.474
H14	1.305	-1.793	-0.474
H15	-1.305	-1.793	-0.474
H16	-2.205	-0.233	-0.474

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5138	2.5198	2.5198	2.5198	1.2786	2.3547	3.4830	3.4830	3.4830	2.7784	2.7784	2.7784	2.7784	2.7784	2.7784
C2	1.5138		1.5750	1.5750	1.5750	2.7924	3.8684	2.2125	2.2125	2.2125	2.2235	2.2235	2.2235	2.2235	2.2235	2.2235
C3	2.5198	1.5750		2.5746	2.5746	3.6314	4.6342	1.1123	2.8095	2.8095	1.1106	1.1106	2.8198	3.5482	3.5482	2.8198
C4	2.5198	1.5750	2.5746		2.5746	3.6314	4.6342	2.8095	1.1123	2.8095	3.5482	2.8198	1.1106	1.1106	2.8198	3.5482
C5	2.5198	1.5750	2.5746	2.5746		3.6314	4.6342	2.8095	2.8095	1.1123	2.8198	3.5482	3.5482	2.8198	1.1106	1.1106
C6	1.2786	2.7924	3.6314	3.6314	3.6314		1.0761	4.6705	4.6705	4.6705	3.6925	3.6925	3.6925	3.6925	3.6925	3.6925
H7	2.3547	3.8684	4.6342	4.6342	4.6342	1.0761		5.7005	5.7005	5.7005	4.5985	4.5985	4.5985	4.5985	4.5985	4.5985
H8	3.4830	2.2125	1.1123	2.8095	2.8095	4.6705	5.7005		2.5854	2.5854	1.8075	1.8075	3.1643	3.8303	3.8303	3.1643
H9	3.4830	2.2125	2.8095	1.1123	2.8095	4.6705	5.7005	2.5854		2.5854	3.8303	3.1643	1.8075	1.8075	3.1643	3.8303
H10	3.4830	2.2125	2.8095	2.8095	1.1123	4.6705	5.7005	2.5854	2.5854		3.1643	3.8303	3.8303	3.1643	1.8075	1.8075
H11	2.7784	2.2235	1.1106	3.5482	2.8198	3.6925	4.5985	1.8075	3.8303	3.1643		1.8016	3.8412	4.4109	3.8412	2.6093
H12	2.7784	2.2235	1.1106	2.8198	3.5482	3.6925	4.5985	1.8075	3.1643	3.8303	1.8016		2.6093	3.8412	4.4109	3.8412
H13	2.7784	2.2235	2.8198	1.1106	3.5482	3.6925	4.5985	3.1643	1.8075	3.8303	3.8412	2.6093		1.8016	3.8412	4.4109
H14	2.7784	2.2235	3.5482	1.1106	2.8198	3.6925	4.5985	3.8303	1.8075	3.1643	4.4109	3.8412	1.8016		2.6093	3.8412
H15	2.7784	2.2235	3.5482	2.8198	1.1106	3.6925	4.5985	3.8303	3.1643	1.8075	3.8412	4.4109	3.8412	2.6093		1.8016
H16	2.7784	2.2235	2.8198	3.5482	1.1106	3.6925	4.5985	3.1643	3.8303	1.8075	2.6093	3.8412	4.4109	3.8412	1.8016

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.312	C1	C2	C4	109.312
C1	C2	C5	109.312	C1	C6	H7	180.000
C2	C1	C6	180.000	C2	C3	H8	109.635
C2	C3	H11	110.579	C2	C3	H12	110.579
C2	C4	H9	109.635	C2	C4	H13	110.579
C2	C4	H14	110.579	C2	C5	H10	109.635
C2	C5	H15	110.579	C2	C5	H16	110.579
C3	C2	C4	109.630	C3	C2	C5	109.630
C4	C2	C5	109.630	H8	C3	H11	108.801
H8	C3	H12	108.801	H9	C4	H13	108.801
H9	C4	H14	108.801	H10	C5	H15	108.801
H10	C5	H16	108.801	H11	C3	H12	108.400
H13	C4	H14	108.400	H15	C5	H16	108.400

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

using model chemistry: MP2/CEP-31G

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/CEP-31G

States and conformations

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