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	hartrees
Energy at 0K	-234.633889
Energy at 298.15K	-234.643068
HF Energy	-234.633889
Nuclear repulsion energy	226.030321

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3501	3379	58.47
2	A₁	3108	2999	67.06
3	A₁	3033	2926	30.35
4	A₁	2213	2135	4.29
5	A₁	1528	1474	5.12
6	A₁	1429	1379	0.17
7	A₁	1270	1226	20.32
8	A₁	892	860	0.80
9	A₁	691	667	0.67
10	A₁	360	348	0.07
11	A₂	3114	3005	0.00
12	A₂	1486	1434	0.00
13	A₂	957	923	0.00
14	A₂	209	202	0.00
15	E	3118	3009	39.58
15	E	3118	3009	39.57
16	E	3103	2994	7.05
16	E	3103	2994	7.05
17	E	3027	2921	25.61
17	E	3027	2921	25.56
18	E	1509	1456	4.53
18	E	1509	1456	4.53
19	E	1496	1444	0.26
19	E	1496	1444	0.26
20	E	1395	1346	1.89
20	E	1395	1346	1.89
21	E	1223	1181	5.72
21	E	1223	1181	5.72
22	E	1047	1011	0.31
22	E	1047	1011	0.31
23	E	928	896	0.36
23	E	928	896	0.36
24	E	627	605	46.50
24	E	627	605	46.50
25	E	538	519	1.42
25	E	538	519	1.42
26	E	336	324	0.29
26	E	336	324	0.29
27	E	262	253	0.00
27	E	262	253	0.00
28	E	171	165	0.27
28	E	171	165	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.177
C2	0.000	0.000	-0.311
C3	0.000	1.457	-0.812
C4	1.261	-0.728	-0.812
C5	-1.261	-0.728	-0.812
C6	0.000	0.000	2.390
H7	0.000	0.000	3.441
H8	0.000	1.463	-1.886
H9	1.267	-0.731	-1.886
H10	-1.267	-0.731	-1.886
H11	-0.873	1.973	-0.452
H12	0.873	1.973	-0.452
H13	2.145	-0.230	-0.452
H14	1.272	-1.743	-0.452
H15	-1.272	-1.743	-0.452
H16	-2.145	-0.230	-0.452

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4880	2.4654	2.4654	2.4654	1.2131	2.2640	3.3943	3.3943	3.3943	2.7031	2.7031	2.7031	2.7031	2.7031	2.7031
C2	1.4880		1.5404	1.5404	1.5404	2.7011	3.7520	2.1495	2.1495	2.1495	2.1618	2.1618	2.1618	2.1618	2.1618	2.1618
C3	2.4654	1.5404		2.5230	2.5230	3.5179	4.4956	1.0738	2.7469	2.7469	1.0765	1.0765	2.7524	3.4615	3.4615	2.7524
C4	2.4654	1.5404	2.5230		2.5230	3.5179	4.4956	2.7469	1.0738	2.7469	3.4615	2.7524	1.0765	1.0765	2.7524	3.4615
C5	2.4654	1.5404	2.5230	2.5230		3.5179	4.4956	2.7469	2.7469	1.0738	2.7524	3.4615	3.4615	2.7524	1.0765	1.0765
C6	1.2131	2.7011	3.5179	3.5179	3.5179		1.0509	4.5193	4.5193	4.5193	3.5679	3.5679	3.5679	3.5679	3.5679	3.5679
H7	2.2640	3.7520	4.4956	4.4956	4.4956	1.0509		5.5241	5.5241	5.5241	4.4505	4.4505	4.4505	4.4505	4.4505	4.4505
H8	3.3943	2.1495	1.0738	2.7469	2.7469	4.5193	5.5241		2.5337	2.5337	1.7548	1.7548	3.0860	3.7348	3.7348	3.0860
H9	3.3943	2.1495	2.7469	1.0738	2.7469	4.5193	5.5241	2.5337		2.5337	3.7348	3.0860	1.7548	1.7548	3.0860	3.7348
H10	3.3943	2.1495	2.7469	2.7469	1.0738	4.5193	5.5241	2.5337	2.5337		3.0860	3.7348	3.7348	3.0860	1.7548	1.7548
H11	2.7031	2.1618	1.0765	3.4615	2.7524	3.5679	4.4505	1.7548	3.7348	3.0860		1.7466	3.7365	4.2899	3.7365	2.5433
H12	2.7031	2.1618	1.0765	2.7524	3.4615	3.5679	4.4505	1.7548	3.0860	3.7348	1.7466		2.5433	3.7365	4.2899	3.7365
H13	2.7031	2.1618	2.7524	1.0765	3.4615	3.5679	4.4505	3.0860	1.7548	3.7348	3.7365	2.5433		1.7466	3.7365	4.2899
H14	2.7031	2.1618	3.4615	1.0765	2.7524	3.5679	4.4505	3.7348	1.7548	3.0860	4.2899	3.7365	1.7466		2.5433	3.7365
H15	2.7031	2.1618	3.4615	2.7524	1.0765	3.5679	4.4505	3.7348	3.0860	1.7548	3.7365	4.2899	3.7365	2.5433		1.7466
H16	2.7031	2.1618	2.7524	3.4615	1.0765	3.5679	4.4505	3.0860	3.7348	1.7548	2.5433	3.7365	4.2899	3.7365	1.7466

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.983	C1	C2	C4	108.983
C1	C2	C5	108.983	C1	C6	H7	180.000
C2	C1	C6	180.000	C2	C3	H8	109.313
C2	C3	H11	110.142	C2	C3	H12	110.142
C2	C4	H9	109.313	C2	C4	H13	110.142
C2	C4	H14	110.142	C2	C5	H10	109.313
C2	C5	H15	110.142	C2	C5	H16	110.142
C3	C2	C4	109.955	C3	C2	C5	109.955
C4	C2	C5	109.955	H8	C3	H11	109.391
H8	C3	H12	109.391	H9	C4	H13	109.391
H9	C4	H14	109.391	H10	C5	H15	109.391
H10	C5	H16	109.391	H11	C3	H12	108.444
H13	C4	H14	108.444	H15	C5	H16	108.444

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

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

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