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	hartrees
Energy at 0K	-234.462567
Energy at 298.15K	-234.471729
HF Energy	-234.462567
Nuclear repulsion energy	225.131244

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3435	3376	58.32
2	A₁	3072	3019	75.82
3	A₁	2992	2941	36.64
4	A₁	2156	2119	15.05
5	A₁	1497	1472	8.71
6	A₁	1403	1379	0.58
7	A₁	1245	1224	21.97
8	A₁	881	865	1.08
9	A₁	683	672	0.55
10	A₁	379	372	0.04
11	A₂	3076	3024	0.00
12	A₂	1453	1428	0.00
13	A₂	950	934	0.00
14	A₂	213	209	0.00
15	E	3080	3027	45.23
15	E	3080	3027	45.26
16	E	3066	3013	6.39
16	E	3066	3013	6.40
17	E	2985	2934	35.98
17	E	2985	2934	35.96
18	E	1478	1452	8.11
18	E	1478	1452	8.12
19	E	1464	1438	0.18
19	E	1464	1438	0.17
20	E	1369	1345	5.47
20	E	1369	1345	5.47
21	E	1196	1176	6.44
21	E	1196	1176	6.43
22	E	1030	1013	0.38
22	E	1030	1013	0.38
23	E	913	898	0.08
23	E	913	898	0.08
24	E	586	576	65.47
24	E	586	576	65.47
25	E	536	526	0.08
25	E	536	526	0.08
26	E	352	346	0.37
26	E	352	346	0.37
27	E	275	270	0.01
27	E	275	270	0.01
28	E	166	164	0.60
28	E	166	164	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.173
C2	0.000	0.000	-0.299
C3	0.000	1.464	-0.811
C4	1.268	-0.732	-0.811
C5	-1.268	-0.732	-0.811
C6	0.000	0.000	2.392
H7	0.000	0.000	3.462
H8	0.000	1.472	-1.910
H9	1.275	-0.736	-1.910
H10	-1.275	-0.736	-1.910
H11	-0.890	2.000	-0.457
H12	0.890	2.000	-0.457
H13	2.177	-0.229	-0.457
H14	1.287	-1.771	-0.457
H15	-1.287	-1.771	-0.457
H16	-2.177	-0.229	-0.457

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4727	2.4655	2.4655	2.4655	1.2190	2.2885	3.4168	3.4168	3.4168	2.7293	2.7293	2.7293	2.7293	2.7293	2.7293
C2	1.4727		1.5504	1.5504	1.5504	2.6917	3.7611	2.1822	2.1822	2.1822	2.1946	2.1946	2.1946	2.1946	2.1946	2.1946
C3	2.4655	1.5504		2.5352	2.5352	3.5216	4.5162	1.0993	2.7702	2.7702	1.0977	1.0977	2.7803	3.4990	3.4990	2.7803
C4	2.4655	1.5504	2.5352		2.5352	3.5216	4.5162	2.7702	1.0993	2.7702	3.4990	2.7803	1.0977	1.0977	2.7803	3.4990
C5	2.4655	1.5504	2.5352	2.5352		3.5216	4.5162	2.7702	2.7702	1.0993	2.7803	3.4990	3.4990	2.7803	1.0977	1.0977
C6	1.2190	2.6917	3.5216	3.5216	3.5216		1.0695	4.5472	4.5472	4.5472	3.5929	3.5929	3.5929	3.5929	3.5929	3.5929
H7	2.2885	3.7611	4.5162	4.5162	4.5162	1.0695		5.5699	5.5699	5.5699	4.4885	4.4885	4.4885	4.4885	4.4885	4.4885
H8	3.4168	2.1822	1.0993	2.7702	2.7702	4.5472	5.5699		2.5502	2.5502	1.7839	1.7839	3.1219	3.7796	3.7796	3.1219
H9	3.4168	2.1822	2.7702	1.0993	2.7702	4.5472	5.5699	2.5502		2.5502	3.7796	3.1219	1.7839	1.7839	3.1219	3.7796
H10	3.4168	2.1822	2.7702	2.7702	1.0993	4.5472	5.5699	2.5502	2.5502		3.1219	3.7796	3.7796	3.1219	1.7839	1.7839
H11	2.7293	2.1946	1.0977	3.4990	2.7803	3.5929	4.4885	1.7839	3.7796	3.1219		1.7800	3.7914	4.3539	3.7914	2.5739
H12	2.7293	2.1946	1.0977	2.7803	3.4990	3.5929	4.4885	1.7839	3.1219	3.7796	1.7800		2.5739	3.7914	4.3539	3.7914
H13	2.7293	2.1946	2.7803	1.0977	3.4990	3.5929	4.4885	3.1219	1.7839	3.7796	3.7914	2.5739		1.7800	3.7914	4.3539
H14	2.7293	2.1946	3.4990	1.0977	2.7803	3.5929	4.4885	3.7796	1.7839	3.1219	4.3539	3.7914	1.7800		2.5739	3.7914
H15	2.7293	2.1946	3.4990	2.7803	1.0977	3.5929	4.4885	3.7796	3.1219	1.7839	3.7914	4.3539	3.7914	2.5739		1.7800
H16	2.7293	2.1946	2.7803	3.4990	1.0977	3.5929	4.4885	3.1219	3.7796	1.7839	2.5739	3.7914	4.3539	3.7914	1.7800

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.984	C1	C2	C4	108.984
C1	C2	C5	108.984	C1	C6	H7	180.000
C2	C1	C6	180.000	C2	C3	H8	109.271
C2	C3	H11	110.160	C2	C3	H12	110.160
C2	C4	H9	109.271	C2	C4	H13	110.160
C2	C4	H14	110.160	C2	C5	H10	109.271
C2	C5	H15	110.160	C2	C5	H16	110.160
C3	C2	C4	109.954	C3	C2	C5	109.954
C4	C2	C5	109.954	H8	C3	H11	109.393
H8	C3	H12	109.393	H9	C4	H13	109.393
H9	C4	H14	109.393	H10	C5	H15	109.393
H10	C5	H16	109.393	H11	C3	H12	108.445
H13	C4	H14	108.445	H15	C5	H16	108.445

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

using model chemistry: B97D3/6-31+G**

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	0.089
2	C	0.446
3	C	-0.537
4	C	-0.537
5	C	-0.537
6	C	-0.546
7	H	0.201
8	H	0.152
9	H	0.152
10	H	0.152
11	H	0.161
12	H	0.161
13	H	0.161
14	H	0.161
15	H	0.161
16	H	0.161

	x	y	z
x	9.548	0.000	0.000
y	0.000	9.548	-0.000
z	0.000	-0.000	13.270

<r²>	177.051
(<r²>)^1/2	13.306

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

using model chemistry: B97D3/6-31+G**

States and conformations

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