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	hartrees
Energy at 0K	-233.028235
Energy at 298.15K	-233.038223
Nuclear repulsion energy	227.074517

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3624	3292	66.33
2	A₁	3235	2939	101.48
3	A₁	3171	2881	33.82
4	A₁	2374	2157	2.83
5	A₁	1636	1486	7.39
6	A₁	1554	1412	1.83
7	A₁	1379	1252	26.56
8	A₁	952	865	0.00
9	A₁	729	662	1.76
10	A₁	409	371	0.10
11	A₂	3236	2940	0.00
12	A₂	1595	1449	0.00
13	A₂	1045	949	0.00
14	A₂	237	215	0.00
15	E	3242	2946	59.76
15	E	3242	2946	59.76
16	E	3226	2930	6.39
16	E	3226	2930	6.39
17	E	3161	2872	28.12
17	E	3161	2872	28.12
18	E	1619	1470	6.21
18	E	1619	1470	6.21
19	E	1605	1458	0.18
19	E	1605	1458	0.18
20	E	1524	1384	5.20
20	E	1524	1384	5.20
21	E	1339	1217	5.92
21	E	1339	1217	5.92
22	E	1141	1036	0.27
22	E	1141	1036	0.27
23	E	1007	915	0.21
23	E	1007	915	0.21
24	E	813	739	43.46
24	E	813	739	43.46
25	E	608	552	12.85
25	E	608	552	12.85
26	E	383	348	0.66
26	E	383	348	0.66
27	E	301	273	0.00
27	E	301	273	0.00
28	E	202	184	0.99
28	E	202	184	0.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.177
C2	0.000	0.000	-0.303
C3	0.000	1.455	-0.803
C4	1.260	-0.727	-0.803
C5	-1.260	-0.727	-0.803
C6	0.000	0.000	2.363
H7	0.000	0.000	3.418
H8	0.000	1.475	-1.890
H9	1.277	-0.737	-1.890
H10	-1.277	-0.737	-1.890
H11	-0.878	1.986	-0.452
H12	0.878	1.986	-0.452
H13	2.159	-0.232	-0.452
H14	1.280	-1.754	-0.452
H15	-1.280	-1.754	-0.452
H16	-2.159	-0.232	-0.452

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4805	2.4576	2.4576	2.4576	1.1852	2.2402	3.4033	3.4033	3.4033	2.7145	2.7145	2.7145	2.7145	2.7145	2.7145
C2	1.4805		1.5384	1.5384	1.5384	2.6657	3.7207	2.1663	2.1663	2.1663	2.1764	2.1764	2.1764	2.1764	2.1764	2.1764
C3	2.4576	1.5384		2.5198	2.5198	3.4842	4.4646	1.0866	2.7600	2.7600	1.0849	1.0849	2.7623	3.4723	3.4723	2.7623
C4	2.4576	1.5384	2.5198		2.5198	3.4842	4.4646	2.7600	1.0866	2.7600	3.4723	2.7623	1.0849	1.0849	2.7623	3.4723
C5	2.4576	1.5384	2.5198	2.5198		3.4842	4.4646	2.7600	2.7600	1.0866	2.7623	3.4723	3.4723	2.7623	1.0849	1.0849
C6	1.1852	2.6657	3.4842	3.4842	3.4842		1.0550	4.5009	4.5009	4.5009	3.5546	3.5546	3.5546	3.5546	3.5546	3.5546
H7	2.2402	3.7207	4.4646	4.4646	4.4646	1.0550		5.5084	5.5084	5.5084	4.4369	4.4369	4.4369	4.4369	4.4369	4.4369
H8	3.4033	2.1663	1.0866	2.7600	2.7600	4.5009	5.5084		2.5546	2.5546	1.7607	1.7607	3.1052	3.7590	3.7590	3.1052
H9	3.4033	2.1663	2.7600	1.0866	2.7600	4.5009	5.5084	2.5546		2.5546	3.7590	3.1052	1.7607	1.7607	3.1052	3.7590
H10	3.4033	2.1663	2.7600	2.7600	1.0866	4.5009	5.5084	2.5546	2.5546		3.1052	3.7590	3.7590	3.1052	1.7607	1.7607
H11	2.7145	2.1764	1.0849	3.4723	2.7623	3.5546	4.4369	1.7607	3.7590	3.1052		1.7567	3.7607	4.3176	3.7607	2.5610
H12	2.7145	2.1764	1.0849	2.7623	3.4723	3.5546	4.4369	1.7607	3.1052	3.7590	1.7567		2.5610	3.7607	4.3176	3.7607
H13	2.7145	2.1764	2.7623	1.0849	3.4723	3.5546	4.4369	3.1052	1.7607	3.7590	3.7607	2.5610		1.7567	3.7607	4.3176
H14	2.7145	2.1764	3.4723	1.0849	2.7623	3.5546	4.4369	3.7590	1.7607	3.1052	4.3176	3.7607	1.7567		2.5610	3.7607
H15	2.7145	2.1764	3.4723	2.7623	1.0849	3.5546	4.4369	3.7590	3.1052	1.7607	3.7607	4.3176	3.7607	2.5610		1.7567
H16	2.7145	2.1764	2.7623	3.4723	1.0849	3.5546	4.4369	3.1052	3.7590	1.7607	2.5610	3.7607	4.3176	3.7607	1.7567

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.977	C1	C2	C4	108.977
C1	C2	C5	108.977	C1	C6	H7	180.000
C2	C1	C6	180.000	C2	C3	H8	110.037
C2	C3	H11	110.937	C2	C3	H12	110.937
C2	C4	H9	110.037	C2	C4	H13	110.937
C2	C4	H14	110.937	C2	C5	H10	110.037
C2	C5	H15	110.937	C2	C5	H16	110.937
C3	C2	C4	109.961	C3	C2	C5	109.961
C4	C2	C5	109.961	H8	C3	H11	108.361
H8	C3	H12	108.361	H9	C4	H13	108.361
H9	C4	H14	108.361	H10	C5	H15	108.361
H10	C5	H16	108.361	H11	C3	H12	108.120
H13	C4	H14	108.120	H15	C5	H16	108.120

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

using model chemistry: HF/6-311G**

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	0.110
2	C	-0.418
3	C	-0.169
4	C	-0.169
5	C	-0.169
6	C	-0.180
7	H	0.111
8	H	0.091
9	H	0.091
10	H	0.091
11	H	0.102
12	H	0.102
13	H	0.102
14	H	0.102
15	H	0.102
16	H	0.102

<r²>	174.397
(<r²>)^1/2	13.206

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

using model chemistry: HF/6-311G**

States and conformations

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