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	hartrees
Energy at 0K	-234.538734
Energy at 298.15K	-234.548139
HF Energy	-234.538734
Nuclear repulsion energy	226.209468

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3493	3328	66.45
2	A₁	3151	3001	66.56
3	A₁	3067	2921	27.92
4	A₁	2246	2139	9.78
5	A₁	1531	1459	11.42
6	A₁	1443	1374	3.82
7	A₁	1286	1225	23.41
8	A₁	908	865	1.02
9	A₁	706	673	0.81
10	A₁	388	369	0.05
11	A₂	3154	3005	0.00
12	A₂	1481	1411	0.00
13	A₂	980	934	0.00
14	A₂	195	186	0.00
15	E	3158	3008	36.45
15	E	3158	3008	36.32
16	E	3146	2997	5.34
16	E	3146	2997	5.31
17	E	3062	2916	30.11
17	E	3062	2916	30.17
18	E	1507	1436	10.09
18	E	1507	1436	10.11
19	E	1495	1425	0.21
19	E	1495	1425	0.19
20	E	1411	1345	10.39
20	E	1411	1345	10.39
21	E	1247	1188	5.47
21	E	1247	1188	5.49
22	E	1057	1007	0.24
22	E	1057	1007	0.23
23	E	951	906	0.46
23	E	951	906	0.46
24	E	649	618	55.53
24	E	649	618	55.57
25	E	565	538	12.68
25	E	565	538	12.61
26	E	366	349	0.65
26	E	366	349	0.64
27	E	268	255	0.00
27	E	268	255	0.00
28	E	178	170	1.16
28	E	178	170	1.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.178
C2	0.000	0.000	-0.312
C3	0.000	1.454	-0.812
C4	1.259	-0.727	-0.812
C5	-1.259	-0.727	-0.812
C6	0.000	0.000	2.390
H7	0.000	0.000	3.443
H8	0.000	1.460	-1.885
H9	1.264	-0.730	-1.885
H10	-1.264	-0.730	-1.885
H11	-0.873	1.970	-0.452
H12	0.873	1.970	-0.452
H13	2.143	-0.229	-0.452
H14	1.270	-1.741	-0.452
H15	-1.270	-1.741	-0.452
H16	-2.143	-0.229	-0.452

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4898	2.4640	2.4640	2.4640	1.2121	2.2655	3.3932	3.3932	3.3932	2.7017	2.7017	2.7017	2.7017	2.7017	2.7017
C2	1.4898		1.5373	1.5373	1.5373	2.7019	3.7553	2.1462	2.1462	2.1462	2.1596	2.1596	2.1596	2.1596	2.1596	2.1596
C3	2.4640	1.5373		2.5181	2.5181	3.5162	4.4965	1.0737	2.7422	2.7422	1.0765	1.0765	2.7483	3.4571	3.4571	2.7483
C4	2.4640	1.5373	2.5181		2.5181	3.5162	4.4965	2.7422	1.0737	2.7422	3.4571	2.7483	1.0765	1.0765	2.7483	3.4571
C5	2.4640	1.5373	2.5181	2.5181		3.5162	4.4965	2.7422	2.7422	1.0737	2.7483	3.4571	3.4571	2.7483	1.0765	1.0765
C6	1.2121	2.7019	3.5162	3.5162	3.5162		1.0534	4.5176	4.5176	4.5176	3.5663	3.5663	3.5663	3.5663	3.5663	3.5663
H7	2.2655	3.7553	4.4965	4.4965	4.4965	1.0534		5.5250	5.5250	5.5250	4.4514	4.4514	4.4514	4.4514	4.4514	4.4514
H8	3.3932	2.1462	1.0737	2.7422	2.7422	4.5176	5.5250		2.5284	2.5284	1.7547	1.7547	3.0821	3.7303	3.7303	3.0821
H9	3.3932	2.1462	2.7422	1.0737	2.7422	4.5176	5.5250	2.5284		2.5284	3.7303	3.0821	1.7547	1.7547	3.0821	3.7303
H10	3.3932	2.1462	2.7422	2.7422	1.0737	4.5176	5.5250	2.5284	2.5284		3.0821	3.7303	3.7303	3.0821	1.7547	1.7547
H11	2.7017	2.1596	1.0765	3.4571	2.7483	3.5663	4.4514	1.7547	3.7303	3.0821		1.7465	3.7328	4.2859	3.7328	2.5394
H12	2.7017	2.1596	1.0765	2.7483	3.4571	3.5663	4.4514	1.7547	3.0821	3.7303	1.7465		2.5394	3.7328	4.2859	3.7328
H13	2.7017	2.1596	2.7483	1.0765	3.4571	3.5663	4.4514	3.0821	1.7547	3.7303	3.7328	2.5394		1.7465	3.7328	4.2859
H14	2.7017	2.1596	3.4571	1.0765	2.7483	3.5663	4.4514	3.7303	1.7547	3.0821	4.2859	3.7328	1.7465		2.5394	3.7328
H15	2.7017	2.1596	3.4571	2.7483	1.0765	3.5663	4.4514	3.7303	3.0821	1.7547	3.7328	4.2859	3.7328	2.5394		1.7465
H16	2.7017	2.1596	2.7483	3.4571	1.0765	3.5663	4.4514	3.0821	3.7303	1.7547	2.5394	3.7328	4.2859	3.7328	1.7465

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.967	C1	C2	C4	108.967
C1	C2	C5	108.967	C1	C6	H7	180.000
C2	C1	C6	180.000	C2	C3	H8	109.283
C2	C3	H11	110.180	C2	C3	H12	110.180
C2	C4	H9	109.283	C2	C4	H13	110.180
C2	C4	H14	110.180	C2	C5	H10	109.283
C2	C5	H15	110.180	C2	C5	H16	110.180
C3	C2	C4	109.971	C3	C2	C5	109.971
C4	C2	C5	109.971	H8	C3	H11	109.380
H8	C3	H12	109.380	H9	C4	H13	109.380
H9	C4	H14	109.380	H10	C5	H15	109.380
H10	C5	H16	109.380	H11	C3	H12	108.419
H13	C4	H14	108.419	H15	C5	H16	108.419

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

using model chemistry: wB97X-D/cc-pVDZ

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	-0.192
2	C	0.258
3	C	-0.507
4	C	-0.507
5	C	-0.507
6	C	-0.259
7	H	0.239
8	H	0.156
9	H	0.156
10	H	0.156
11	H	0.168
12	H	0.168
13	H	0.168
14	H	0.168
15	H	0.168
16	H	0.168

	x	y	z
x	9.039	0.000	0.000
y	0.000	9.039	-0.002
z	0.000	-0.002	12.488

<r²>	175.347
(<r²>)^1/2	13.242

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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