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	hartrees
Energy at 0K	-39.142347
Energy at 298.15K	-39.151518
HF Energy	-38.593069
Nuclear repulsion energy	121.377212

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3406	3324	33.92
2	A₁	3069	2995	101.83
3	A₁	2959	2888	28.22
4	A₁	2027	1978	0.62
5	A₁	1538	1501	11.04
6	A₁	1457	1422	3.31
7	A₁	1280	1249	20.85
8	A₁	889	868	0.00
9	A₁	671	655	1.49
10	A₁	370	361	0.17
11	A₂	3067	2994	0.00
12	A₂	1504	1467	0.00
13	A₂	976	953	0.00
14	A₂	208	203	0.00
15	E	3074	3000	57.88
15	E	3074	3000	57.88
16	E	3059	2986	7.44
16	E	3059	2986	7.44
17	E	2954	2883	34.73
17	E	2954	2883	34.73
18	E	1528	1491	7.15
18	E	1528	1491	7.15
19	E	1510	1473	0.56
19	E	1510	1473	0.56
20	E	1430	1396	9.34
20	E	1430	1396	9.34
21	E	1248	1218	7.38
21	E	1248	1218	7.38
22	E	1065	1039	0.81
22	E	1065	1039	0.81
23	E	943	920	0.05
23	E	943	920	0.05
24	E	645	630	77.55
24	E	645	630	77.55
25	E	507	495	0.46
25	E	507	495	0.46
26	E	351	342	0.31
26	E	351	342	0.31
27	E	270	263	0.00
27	E	270	263	0.00
28	E	136	133	0.54
28	E	136	133	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.246
C2	0.000	0.000	-0.256
C3	0.000	1.479	-0.777
C4	1.281	-0.740	-0.777
C5	-1.281	-0.740	-0.777
C6	0.000	0.000	2.492
H7	0.000	0.000	3.564
H8	0.000	1.485	-1.882
H9	1.286	-0.742	-1.882
H10	-1.286	-0.742	-1.882
H11	-0.895	2.017	-0.419
H12	0.895	2.017	-0.419
H13	2.194	-0.233	-0.419
H14	1.299	-1.783	-0.419
H15	-1.299	-1.783	-0.419
H16	-2.194	-0.233	-0.419

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5023	2.5066	2.5066	2.5066	1.2463	2.3178	3.4630	3.4630	3.4630	2.7645	2.7645	2.7645	2.7645	2.7645	2.7645
C2	1.5023		1.5685	1.5685	1.5685	2.7486	3.8201	2.2022	2.2022	2.2022	2.2124	2.2124	2.2124	2.2124	2.2124	2.2124
C3	2.5066	1.5685		2.5623	2.5623	3.5888	4.5864	1.1051	2.7948	2.7948	1.1036	1.1036	2.8062	3.5301	3.5301	2.8062
C4	2.5066	1.5685	2.5623		2.5623	3.5888	4.5864	2.7948	1.1051	2.7948	3.5301	2.8062	1.1036	1.1036	2.8062	3.5301
C5	2.5066	1.5685	2.5623	2.5623		3.5888	4.5864	2.7948	2.7948	1.1051	2.8062	3.5301	3.5301	2.8062	1.1036	1.1036
C6	1.2463	2.7486	3.5888	3.5888	3.5888		1.0715	4.6200	4.6200	4.6200	3.6534	3.6534	3.6534	3.6534	3.6534	3.6534
H7	2.3178	3.8201	4.5864	4.5864	4.5864	1.0715		5.6451	5.6451	5.6451	4.5536	4.5536	4.5536	4.5536	4.5536	4.5536
H8	3.4630	2.2022	1.1051	2.7948	2.7948	4.6200	5.6451		2.5718	2.5718	1.7957	1.7957	3.1474	3.8091	3.8091	3.1474
H9	3.4630	2.2022	2.7948	1.1051	2.7948	4.6200	5.6451	2.5718		2.5718	3.8091	3.1474	1.7957	1.7957	3.1474	3.8091
H10	3.4630	2.2022	2.7948	2.7948	1.1051	4.6200	5.6451	2.5718	2.5718		3.1474	3.8091	3.8091	3.1474	1.7957	1.7957
H11	2.7645	2.2124	1.1036	3.5301	2.8062	3.6534	4.5536	1.7957	3.8091	3.1474		1.7900	3.8216	4.3881	3.8216	2.5981
H12	2.7645	2.2124	1.1036	2.8062	3.5301	3.6534	4.5536	1.7957	3.1474	3.8091	1.7900		2.5981	3.8216	4.3881	3.8216
H13	2.7645	2.2124	2.8062	1.1036	3.5301	3.6534	4.5536	3.1474	1.7957	3.8091	3.8216	2.5981		1.7900	3.8216	4.3881
H14	2.7645	2.2124	3.5301	1.1036	2.8062	3.6534	4.5536	3.8091	1.7957	3.1474	4.3881	3.8216	1.7900		2.5981	3.8216
H15	2.7645	2.2124	3.5301	2.8062	1.1036	3.6534	4.5536	3.8091	3.1474	1.7957	3.8216	4.3881	3.8216	2.5981		1.7900
H16	2.7645	2.2124	2.8062	3.5301	1.1036	3.6534	4.5536	3.1474	3.8091	1.7957	2.5981	3.8216	4.3881	3.8216	1.7900

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.407	C1	C2	C4	109.407
C1	C2	C5	109.407	C1	C6	H7	180.000
C2	C1	C6	180.000	C2	C3	H8	109.689
C2	C3	H11	110.579	C2	C3	H12	110.579
C2	C4	H9	109.689	C2	C4	H13	110.579
C2	C4	H14	110.579	C2	C5	H10	109.689
C2	C5	H15	110.579	C2	C5	H16	110.579
C3	C2	C4	109.535	C3	C2	C5	109.535
C4	C2	C5	109.535	H8	C3	H11	108.778
H8	C3	H12	108.778	H9	C4	H13	108.778
H9	C4	H14	108.778	H10	C5	H15	108.778
H10	C5	H16	108.778	H11	C3	H12	108.389
H13	C4	H14	108.389	H15	C5	H16	108.389

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

using model chemistry: MP2/CEP-121G

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-121G

States and conformations

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