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	hartrees
Energy at 0K	-39.404980
Energy at 298.15K	-39.414346
HF Energy	-38.665832
Nuclear repulsion energy	122.172966

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3487	3310	51.40
2	A₁	3180	3019	81.01
3	A₁	3075	2919	26.96
4	A₁	2099	1993	1.18
5	A₁	1542	1464	10.01
6	A₁	1457	1383	3.13
7	A₁	1299	1233	28.59
8	A₁	926	879	1.40
9	A₁	704	669	0.87
10	A₁	382	363	0.14
11	A₂	3184	3023	0.00
12	A₂	1505	1428	0.00
13	A₂	986	936	0.00
14	A₂	257	244	0.00
15	E	3189	3028	41.27
15	E	3189	3028	41.27
16	E	3175	3014	5.30
16	E	3175	3014	5.30
17	E	3073	2918	28.11
17	E	3073	2918	28.11
18	E	1530	1452	6.92
18	E	1530	1452	6.92
19	E	1510	1434	0.86
19	E	1510	1434	0.86
20	E	1430	1358	8.29
20	E	1430	1358	8.29
21	E	1272	1208	6.64
21	E	1272	1208	6.64
22	E	1078	1023	0.04
22	E	1078	1023	0.04
23	E	974	924	1.11
23	E	974	924	1.11
24	E	640	608	76.66
24	E	640	608	76.66
25	E	522	496	0.36
25	E	522	496	0.36
26	E	359	341	0.43
26	E	359	341	0.43
27	E	305	289	0.01
27	E	305	289	0.01
28	E	150	142	0.53
28	E	150	142	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.221
C2	0.000	0.000	-0.265
C3	0.000	1.464	-0.769
C4	1.268	-0.732	-0.769
C5	-1.268	-0.732	-0.769
C6	0.000	0.000	2.481
H7	0.000	0.000	3.555
H8	0.000	1.478	-1.875
H9	1.280	-0.739	-1.875
H10	-1.280	-0.739	-1.875
H11	-0.895	2.000	-0.408
H12	0.895	2.000	-0.408
H13	2.179	-0.225	-0.408
H14	1.284	-1.775	-0.408
H15	-1.284	-1.775	-0.408
H16	-2.179	-0.225	-0.408

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4865	2.4707	2.4707	2.4707	1.2601	2.3341	3.4310	3.4310	3.4310	2.7304	2.7304	2.7304	2.7304	2.7304	2.7304
C2	1.4865		1.5480	1.5480	1.5480	2.7466	3.8206	2.1854	2.1854	2.1854	2.1955	2.1955	2.1955	2.1955	2.1955	2.1955
C3	2.4707	1.5480		2.5351	2.5351	3.5649	4.5656	1.1059	2.7772	2.7772	1.1038	1.1038	2.7804	3.5025	3.5025	2.7804
C4	2.4707	1.5480	2.5351		2.5351	3.5649	4.5656	2.7772	1.1059	2.7772	3.5025	2.7804	1.1038	1.1038	2.7804	3.5025
C5	2.4707	1.5480	2.5351	2.5351		3.5649	4.5656	2.7772	2.7772	1.1059	2.7804	3.5025	3.5025	2.7804	1.1038	1.1038
C6	1.2601	2.7466	3.5649	3.5649	3.5649		1.0740	4.6004	4.6004	4.6004	3.6262	3.6262	3.6262	3.6262	3.6262	3.6262
H7	2.3341	3.8206	4.5656	4.5656	4.5656	1.0740		5.6280	5.6280	5.6280	4.5288	4.5288	4.5288	4.5288	4.5288	4.5288
H8	3.4310	2.1854	1.1059	2.7772	2.7772	4.6004	5.6280		2.5599	2.5599	1.7957	1.7957	3.1306	3.7924	3.7924	3.1306
H9	3.4310	2.1854	2.7772	1.1059	2.7772	4.6004	5.6280	2.5599		2.5599	3.7924	3.1306	1.7957	1.7957	3.1306	3.7924
H10	3.4310	2.1854	2.7772	2.7772	1.1059	4.6004	5.6280	2.5599	2.5599		3.1306	3.7924	3.7924	3.1306	1.7957	1.7957
H11	2.7304	2.1955	1.1038	3.5025	2.7804	3.6262	4.5288	1.7957	3.7924	3.1306		1.7897	3.7946	4.3584	3.7946	2.5688
H12	2.7304	2.1955	1.1038	2.7804	3.5025	3.6262	4.5288	1.7957	3.1306	3.7924	1.7897		2.5688	3.7946	4.3584	3.7946
H13	2.7304	2.1955	2.7804	1.1038	3.5025	3.6262	4.5288	3.1306	1.7957	3.7924	3.7946	2.5688		1.7897	3.7946	4.3584
H14	2.7304	2.1955	3.5025	1.1038	2.7804	3.6262	4.5288	3.7924	1.7957	3.1306	4.3584	3.7946	1.7897		2.5688	3.7946
H15	2.7304	2.1955	3.5025	2.7804	1.1038	3.6262	4.5288	3.7924	3.1306	1.7957	3.7946	4.3584	3.7946	2.5688		1.7897
H16	2.7304	2.1955	2.7804	3.5025	1.1038	3.6262	4.5288	3.1306	3.7924	1.7957	2.5688	3.7946	4.3584	3.7946	1.7897

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.001	C1	C2	C4	109.001
C1	C2	C5	109.001	C1	C6	H7	180.000
C2	C1	C6	180.000	C2	C3	H8	109.745
C2	C3	H11	110.653	C2	C3	H12	110.653
C2	C4	H9	109.745	C2	C4	H13	110.653
C2	C4	H14	110.653	C2	C5	H10	109.745
C2	C5	H15	110.653	C2	C5	H16	110.653
C3	C2	C4	109.937	C3	C2	C5	109.937
C4	C2	C5	109.937	H8	C3	H11	108.707
H8	C3	H12	108.707	H9	C4	H13	108.707
H9	C4	H14	108.707	H10	C5	H15	108.707
H10	C5	H16	108.707	H11	C3	H12	108.321
H13	C4	H14	108.321	H15	C5	H16	108.321

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

using model chemistry: MP2/CEP-31G*

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: MP2/CEP-31G*

States and conformations

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