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	hartrees
Energy at 0K	-232.902575
Energy at 298.15K	-232.912551
Nuclear repulsion energy	226.012742

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3680	3313	62.82
2	A₁	3290	2962	136.02
3	A₁	3205	2886	39.97
4	A₁	2348	2114	4.25
5	A₁	1664	1498	16.02
6	A₁	1583	1425	4.19
7	A₁	1401	1262	36.65
8	A₁	963	867	0.00
9	A₁	725	653	2.58
10	A₁	417	375	0.49
11	A₂	3289	2961	0.00
12	A₂	1629	1467	0.00
13	A₂	1076	969	0.00
14	A₂	232	209	0.00
15	E	3297	2968	74.40
15	E	3297	2968	74.40
16	E	3279	2953	8.40
16	E	3279	2953	8.40
17	E	3196	2878	46.33
17	E	3196	2878	46.33
18	E	1650	1485	11.31
18	E	1650	1485	11.31
19	E	1639	1476	0.69
19	E	1639	1476	0.69
20	E	1555	1400	9.33
20	E	1555	1400	9.33
21	E	1361	1226	7.63
21	E	1361	1226	7.63
22	E	1163	1048	0.20
22	E	1163	1048	0.20
23	E	1024	922	0.54
23	E	1024	922	0.54
24	E	834	751	69.02
24	E	834	751	69.02
25	E	614	553	17.66
25	E	614	553	17.66
26	E	385	347	1.49
26	E	385	347	1.49
27	E	293	264	0.00
27	E	293	264	0.00
28	E	205	185	2.10
28	E	205	185	2.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.182
C2	0.000	0.000	-0.302
C3	0.000	1.462	-0.810
C4	1.266	-0.731	-0.810
C5	-1.266	-0.731	-0.810
C6	0.000	0.000	2.384
H7	0.000	0.000	3.437
H8	0.000	1.477	-1.895
H9	1.279	-0.739	-1.895
H10	-1.279	-0.739	-1.895
H11	-0.878	1.992	-0.460
H12	0.878	1.992	-0.460
H13	2.164	-0.236	-0.460
H14	1.286	-1.756	-0.460
H15	-1.286	-1.756	-0.460
H16	-2.164	-0.236	-0.460

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4842	2.4706	2.4706	2.4706	1.2017	2.2546	3.4129	3.4129	3.4129	2.7269	2.7269	2.7269	2.7269	2.7269	2.7269
C2	1.4842		1.5473	1.5473	1.5473	2.6859	3.7388	2.1721	2.1721	2.1721	2.1826	2.1826	2.1826	2.1826	2.1826	2.1826
C3	2.4706	1.5473		2.5315	2.5315	3.5122	4.4910	1.0850	2.7665	2.7665	1.0835	1.0835	2.7725	3.4829	3.4829	2.7725
C4	2.4706	1.5473	2.5315		2.5315	3.5122	4.4910	2.7665	1.0850	2.7665	3.4829	2.7725	1.0835	1.0835	2.7725	3.4829
C5	2.4706	1.5473	2.5315	2.5315		3.5122	4.4910	2.7665	2.7665	1.0850	2.7725	3.4829	3.4829	2.7725	1.0835	1.0835
C6	1.2017	2.6859	3.5122	3.5122	3.5122		1.0529	4.5263	4.5263	4.5263	3.5815	3.5815	3.5815	3.5815	3.5815	3.5815
H7	2.2546	3.7388	4.4910	4.4910	4.4910	1.0529		5.5322	5.5322	5.5322	4.4637	4.4637	4.4637	4.4637	4.4637	4.4637
H8	3.4129	2.1721	1.0850	2.7665	2.7665	4.5263	5.5322		2.5582	2.5582	1.7588	1.7588	3.1105	3.7637	3.7637	3.1105
H9	3.4129	2.1721	2.7665	1.0850	2.7665	4.5263	5.5322	2.5582		2.5583	3.7637	3.1105	1.7588	1.7588	3.1105	3.7637
H10	3.4129	2.1721	2.7665	2.7665	1.0850	4.5263	5.5322	2.5582	2.5583		3.1105	3.7637	3.7637	3.1105	1.7588	1.7588
H11	2.7269	2.1826	1.0835	3.4829	2.7725	3.5815	4.4637	1.7588	3.7637	3.1105		1.7554	3.7705	4.3281	3.7705	2.5727
H12	2.7269	2.1826	1.0835	2.7725	3.4829	3.5815	4.4637	1.7588	3.1105	3.7637	1.7554		2.5727	3.7705	4.3281	3.7705
H13	2.7269	2.1826	2.7725	1.0835	3.4829	3.5815	4.4637	3.1105	1.7588	3.7637	3.7705	2.5727		1.7554	3.7705	4.3281
H14	2.7269	2.1826	3.4829	1.0835	2.7725	3.5815	4.4637	3.7637	1.7588	3.1105	4.3281	3.7705	1.7554		2.5727	3.7705
H15	2.7269	2.1826	3.4829	2.7725	1.0835	3.5815	4.4637	3.7637	3.1105	1.7588	3.7705	4.3281	3.7705	2.5727		1.7554
H16	2.7269	2.1826	2.7725	3.4829	1.0835	3.5815	4.4637	3.1105	3.7637	1.7588	2.5727	3.7705	4.3281	3.7705	1.7554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.156	C1	C2	C4	109.156
C1	C2	C5	109.156	C1	C6	H7	180.000
C2	C1	C6	180.000	C2	C3	H8	109.971
C2	C3	H11	110.895	C2	C3	H12	110.895
C2	C4	H9	109.971	C2	C4	H13	110.895
C2	C4	H14	110.895	C2	C5	H10	109.971
C2	C5	H15	110.895	C2	C5	H16	110.895
C3	C2	C4	109.785	C3	C2	C5	109.785
C4	C2	C5	109.785	H8	C3	H11	108.400
H8	C3	H12	108.400	H9	C4	H13	108.400
H9	C4	H14	108.400	H10	C5	H15	108.400
H10	C5	H16	108.400	H11	C3	H12	108.198
H13	C4	H14	108.198	H15	C5	H16	108.198

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

using model chemistry: HF/SDD

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	0.099
2	C	0.166
3	C	-0.567
4	C	-0.567
5	C	-0.567
6	C	-0.462
7	H	0.259
8	H	0.174
9	H	0.174
10	H	0.174
11	H	0.186
12	H	0.186
13	H	0.186
14	H	0.186
15	H	0.186
16	H	0.186

<r²>	176.183
(<r²>)^1/2	13.273

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

using model chemistry: HF/SDD

States and conformations

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