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	hartrees
Energy at 0K	-233.917423
Energy at 298.15K	-233.926983
HF Energy	-232.989760
Nuclear repulsion energy	226.636953

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3553	3310	57.22
2	A	3218	2998	37.46
3	A	3218	2998	37.46
4	A	3215	2995	0.00
5	A	3211	2992	68.25
6	A	3206	2987	5.09
7	A	3206	2987	5.09
8	A	3126	2913	23.54
9	A	3121	2907	26.14
10	A	3121	2907	26.14
11	A	2270	2114	4.63
12	A	1569	1462	9.96
13	A	1554	1448	7.00
14	A	1554	1448	7.00
15	A	1538	1432	0.16
16	A	1538	1432	0.16
17	A	1531	1426	0.00
18	A	1485	1383	2.02
19	A	1453	1354	7.39
20	A	1453	1354	7.39
21	A	1327	1236	17.63
22	A	1286	1198	4.09
23	A	1286	1198	4.09
24	A	1090	1016	0.29
25	A	1090	1016	0.29
26	A	998	930	0.00
27	A	977	910	0.10
28	A	977	910	0.10
29	A	933	869	0.18
30	A	717	668	1.04
31	A	650	605	58.95
32	A	650	605	58.95
33	A	566	528	5.59
34	A	566	528	5.59
35	A	394	367	0.01
36	A	368	343	0.39
37	A	368	343	0.39
38	A	290	270	0.01
39	A	290	270	0.01
40	A	229	213	0.00
41	A	181	169	0.90
42	A	181	169	0.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.179
C2	0.000	0.000	-0.311
C3	0.000	1.452	-0.811
C4	1.257	-0.726	-0.811
C5	-1.257	-0.726	-0.811
C6	0.000	0.000	2.386
H7	0.000	0.000	3.438
H8	0.000	1.456	-1.884
H9	1.261	-0.728	-1.884
H10	-1.261	-0.728	-1.884
H11	-0.873	1.967	-0.452
H12	0.873	1.967	-0.452
H13	2.140	-0.228	-0.452
H14	1.267	-1.739	-0.452
H15	-1.267	-1.739	-0.452
H16	-2.140	-0.228	-0.452

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4895	2.4629	2.4629	2.4629	1.2070	2.2594	3.3915	3.3915	3.3915	2.6998	2.6998	2.6998	2.6998	2.6998	2.6998
C2	1.4895		1.5353	1.5353	1.5353	2.6966	3.7489	2.1439	2.1439	2.1439	2.1566	2.1566	2.1566	2.1566	2.1566	2.1566
C3	2.4629	1.5353		2.5142	2.5142	3.5108	4.4901	1.0732	2.7375	2.7375	1.0755	1.0755	2.7437	3.4521	3.4521	2.7437
C4	2.4629	1.5353	2.5142		2.5142	3.5108	4.4901	2.7375	1.0732	2.7375	3.4521	2.7437	1.0755	1.0755	2.7437	3.4521
C5	2.4629	1.5353	2.5142	2.5142		3.5108	4.4901	2.7375	2.7375	1.0732	2.7437	3.4521	3.4521	2.7437	1.0755	1.0755
C6	1.2070	2.6966	3.5108	3.5108	3.5108		1.0523	4.5115	4.5115	4.5115	3.5611	3.5611	3.5611	3.5611	3.5611	3.5611
H7	2.2594	3.7489	4.4901	4.4901	4.4901	1.0523		5.5179	5.5179	5.5179	4.4453	4.4453	4.4453	4.4453	4.4453	4.4453
H8	3.3915	2.1439	1.0732	2.7375	2.7375	4.5115	5.5179		2.5225	2.5225	1.7536	1.7536	3.0769	3.7244	3.7244	3.0769
H9	3.3915	2.1439	2.7375	1.0732	2.7375	4.5115	5.5179	2.5225		2.5225	3.7244	3.0769	1.7536	1.7536	3.0769	3.7244
H10	3.3915	2.1439	2.7375	2.7375	1.0732	4.5115	5.5179	2.5225	2.5225		3.0769	3.7244	3.7244	3.0769	1.7536	1.7536
H11	2.6998	2.1566	1.0755	3.4521	2.7437	3.5611	4.4453	1.7536	3.7244	3.0769		1.7456	3.7273	4.2798	3.7273	2.5342
H12	2.6998	2.1566	1.0755	2.7437	3.4521	3.5611	4.4453	1.7536	3.0769	3.7244	1.7456		2.5342	3.7273	4.2798	3.7273
H13	2.6998	2.1566	2.7437	1.0755	3.4521	3.5611	4.4453	3.0769	1.7536	3.7244	3.7273	2.5342		1.7456	3.7273	4.2798
H14	2.6998	2.1566	3.4521	1.0755	2.7437	3.5611	4.4453	3.7244	1.7536	3.0769	4.2798	3.7273	1.7456		2.5342	3.7273
H15	2.6998	2.1566	3.4521	2.7437	1.0755	3.5611	4.4453	3.7244	3.0769	1.7536	3.7273	4.2798	3.7273	2.5342		1.7456
H16	2.6998	2.1566	2.7437	3.4521	1.0755	3.5611	4.4453	3.0769	3.7244	1.7536	2.5342	3.7273	4.2798	3.7273	1.7456

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.012	C1	C2	C4	109.012
C1	C2	C5	109.012	C1	C6	H7	180.000
C2	C1	C6	180.000	C2	C3	H8	109.270
C2	C3	H11	110.139	C2	C3	H12	110.139
C2	C4	H9	109.270	C2	C4	H13	110.139
C2	C4	H14	110.139	C2	C5	H10	109.270
C2	C5	H15	110.139	C2	C5	H16	110.139
C3	C2	C4	109.927	C3	C2	C5	109.927
C4	C2	C5	109.927	H8	C3	H11	109.391
H8	C3	H12	109.391	H9	C4	H13	109.391
H9	C4	H14	109.391	H10	C5	H15	109.391
H10	C5	H16	109.391	H11	C3	H12	108.494
H13	C4	H14	108.494	H15	C5	H16	108.494

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

using model chemistry: MP3=FULL/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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All results from a given calculation for C6H10 (1-Butyne, 3,3-dimethyl-)

using model chemistry: MP3=FULL/6-31+G**

States and conformations

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