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	hartrees
Energy at 0K	-234.536658
Energy at 298.15K	-234.546031
Nuclear repulsion energy	227.766016

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3492	3342	65.22
2	A₁	3135	3000	55.06
3	A₁	3059	2927	27.00
4	A₁	2232	2137	9.46
5	A₁	1516	1451	8.86
6	A₁	1421	1360	1.75
7	A₁	1280	1225	19.65
8	A₁	904	865	1.70
9	A₁	706	676	0.51
10	A₁	365	350	0.06
11	A₂	3141	3007	0.00
12	A₂	1473	1410	0.00
13	A₂	960	919	0.00
14	A₂	217	207	0.00
15	E	3144	3010	32.81
15	E	3144	3010	32.82
16	E	3130	2996	5.17
16	E	3130	2996	5.16
17	E	3054	2923	22.20
17	E	3054	2923	22.25
18	E	1497	1433	7.35
18	E	1497	1433	7.36
19	E	1484	1421	0.31
19	E	1484	1421	0.31
20	E	1390	1331	8.35
20	E	1390	1331	8.34
21	E	1237	1184	5.04
21	E	1237	1184	5.04
22	E	1048	1003	0.15
22	E	1048	1003	0.15
23	E	943	903	0.64
23	E	943	903	0.64
24	E	680	650	42.26
24	E	680	650	42.26
25	E	554	530	8.00
25	E	554	530	8.01
26	E	341	326	0.44
26	E	341	326	0.44
27	E	269	257	0.00
27	E	269	257	0.00
28	E	178	170	0.70
28	E	178	170	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.165
C2	0.000	0.000	-0.297
C3	0.000	1.445	-0.802
C4	1.251	-0.722	-0.802
C5	-1.251	-0.722	-0.802
C6	0.000	0.000	2.363
H7	0.000	0.000	3.424
H8	0.000	1.454	-1.891
H9	1.259	-0.727	-1.891
H10	-1.259	-0.727	-1.891
H11	-0.881	1.978	-0.452
H12	0.881	1.978	-0.452
H13	2.153	-0.226	-0.452
H14	1.272	-1.752	-0.452
H15	-1.272	-1.752	-0.452
H16	-2.153	-0.226	-0.452

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4619	2.4401	2.4401	2.4401	1.1984	2.2585	3.3841	3.3841	3.3841	2.7023	2.7023	2.7023	2.7023	2.7023	2.7023
C2	1.4619		1.5303	1.5303	1.5303	2.6603	3.7204	2.1575	2.1575	2.1575	2.1706	2.1706	2.1706	2.1706	2.1706	2.1706
C3	2.4401	1.5303		2.5023	2.5023	3.4791	4.4652	1.0893	2.7365	2.7365	1.0875	1.0875	2.7474	3.4581	3.4581	2.7474
C4	2.4401	1.5303	2.5023		2.5023	3.4791	4.4652	2.7365	1.0893	2.7365	3.4581	2.7474	1.0875	1.0875	2.7474	3.4581
C5	2.4401	1.5303	2.5023	2.5023		3.4791	4.4652	2.7365	2.7365	1.0893	2.7474	3.4581	3.4581	2.7474	1.0875	1.0875
C6	1.1984	2.6603	3.4791	3.4791	3.4791		1.0601	4.4958	4.4958	4.4958	3.5518	3.5518	3.5518	3.5518	3.5518	3.5518
H7	2.2585	3.7204	4.4652	4.4652	4.4652	1.0601		5.5096	5.5096	5.5096	4.4395	4.4395	4.4395	4.4395	4.4395	4.4395
H8	3.3841	2.1575	1.0893	2.7365	2.7365	4.4958	5.5096		2.5185	2.5185	1.7664	1.7664	3.0866	3.7371	3.7371	3.0866
H9	3.3841	2.1575	2.7365	1.0893	2.7365	4.4958	5.5096	2.5185		2.5185	3.7371	3.0866	1.7664	1.7664	3.0866	3.7371
H10	3.3841	2.1575	2.7365	2.7365	1.0893	4.4958	5.5096	2.5185	2.5185		3.0866	3.7371	3.7371	3.0866	1.7664	1.7664
H11	2.7023	2.1706	1.0875	3.4581	2.7474	3.5518	4.4395	1.7664	3.7371	3.0866		1.7625	3.7499	4.3065	3.7499	2.5440
H12	2.7023	2.1706	1.0875	2.7474	3.4581	3.5518	4.4395	1.7664	3.0866	3.7371	1.7625		2.5440	3.7499	4.3065	3.7499
H13	2.7023	2.1706	2.7474	1.0875	3.4581	3.5518	4.4395	3.0866	1.7664	3.7371	3.7499	2.5440		1.7625	3.7499	4.3065
H14	2.7023	2.1706	3.4581	1.0875	2.7474	3.5518	4.4395	3.7371	1.7664	3.0866	4.3065	3.7499	1.7625		2.5440	3.7499
H15	2.7023	2.1706	3.4581	2.7474	1.0875	3.5518	4.4395	3.7371	3.0866	1.7664	3.7499	4.3065	3.7499	2.5440		1.7625
H16	2.7023	2.1706	2.7474	3.4581	1.0875	3.5518	4.4395	3.0866	3.7371	1.7664	2.5440	3.7499	4.3065	3.7499	1.7625

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.254	C1	C2	C4	109.254
C1	C2	C5	109.254	C1	C6	H7	180.000
C2	C1	C6	180.000	C2	C3	H8	109.747
C2	C3	H11	110.897	C2	C3	H12	110.897
C2	C4	H9	109.747	C2	C4	H13	110.897
C2	C4	H14	110.897	C2	C5	H10	109.747
C2	C5	H15	110.897	C2	C5	H16	110.897
C3	C2	C4	109.688	C3	C2	C5	109.688
C4	C2	C5	109.688	H8	C3	H11	108.480
H8	C3	H12	108.480	H9	C4	H13	108.480
H9	C4	H14	108.480	H10	C5	H15	108.480
H10	C5	H16	108.480	H11	C3	H12	108.267
H13	C4	H14	108.267	H15	C5	H16	108.267

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

using model chemistry: B1B95/cc-pVTZ

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	0.029
2	C	0.005
3	C	-0.344
4	C	-0.344
5	C	-0.344
6	C	-0.262
7	H	0.149
8	H	0.117
9	H	0.117
10	H	0.117
11	H	0.127
12	H	0.127
13	H	0.127
14	H	0.127
15	H	0.127
16	H	0.127

	x	y	z
x	9.050	0.000	0.000
y	0.000	9.051	-0.000
z	0.000	-0.000	12.433

<r²>	173.126
(<r²>)^1/2	13.158

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

using model chemistry: B1B95/cc-pVTZ

States and conformations

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