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	hartrees
Energy at 0K	-233.474956
Energy at 298.15K
HF Energy	-232.885495
Nuclear repulsion energy	204.802490

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3138	3138	0.00
2	A	3130	3130	13.84
3	A	3064	3064	0.00
4	A	3055	3055	25.94
5	A	3036	3036	38.18
6	A	2382	2382	0.00
7	A	1571	1571	2.00
8	A	1561	1561	0.00
9	A	1556	1556	3.55
10	A	1482	1482	4.20
11	A	1410	1410	0.02
12	A	1327	1327	0.00
13	A	1134	1134	0.00
14	A	1127	1127	1.06
15	A	1014	1014	0.25
16	A	809	809	0.00
17	A	692	692	0.32
18	A	426	426	6.73
19	A	306	306	0.00
20	A	131	131	0.00
21	A	83	83	1.69
22	A	7i	7i	0.00
23	B	3138	3138	72.87
24	B	3129	3129	70.21
25	B	3064	3064	32.11
26	B	3055	3055	29.22
27	B	3036	3036	23.83
28	B	1570	1570	4.68
29	B	1562	1562	11.41
30	B	1555	1555	0.94
31	B	1482	1482	0.11
32	B	1404	1404	28.21
33	B	1331	1331	0.13
34	B	1182	1182	6.39
35	B	1160	1160	0.75
36	B	1104	1104	3.19
37	B	938	938	0.01
38	B	819	819	3.48
39	B	477	477	0.84
40	B	294	294	3.44
41	B	144	144	4.60
42	B	131	131	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.610	-0.587
C2	0.000	-0.610	-0.587
C3	0.000	2.097	-0.555
C4	-0.000	-2.097	-0.555
C5	0.008	2.672	0.887
C6	-0.008	-2.672	0.887
H7	0.881	2.473	-1.103
H8	-0.885	2.473	-1.095
H9	-0.881	-2.473	-1.103
H10	0.885	-2.473	-1.095
H11	0.008	3.772	0.859
H12	-0.881	2.337	1.440
H13	0.900	2.335	1.432
H14	-0.008	-3.772	0.859
H15	0.881	-2.337	1.440
H16	-0.900	-2.335	1.432

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2204	1.4868	2.7071	2.5345	3.5981	2.1240	2.1240	3.2474	3.2481	3.4769	2.8041	2.8038	4.6148	3.6835	3.6824
C2	1.2204		2.7071	1.4868	3.5981	2.5345	3.2474	3.2481	2.1240	2.1240	4.6148	3.6835	3.6824	3.4769	2.8041	2.8038
C3	1.4868	2.7071		4.1934	1.5528	4.9824	1.1027	1.1027	4.6856	4.6860	2.1928	2.1944	2.1944	6.0370	4.9408	4.9399
C4	2.7071	1.4868	4.1934		4.9824	1.5528	4.6856	4.6860	1.1027	1.1027	6.0370	4.9408	4.9399	2.1928	2.1944	2.1944
C5	2.5345	3.5981	1.5528	4.9824		5.3449	2.1820	2.1820	5.5875	5.5834	1.1001	1.0990	1.0990	6.4447	5.1147	5.1186
C6	3.5981	2.5345	4.9824	1.5528	5.3449		5.5875	5.5834	2.1820	2.1820	6.4447	5.1147	5.1186	1.1001	1.0990	1.0990
H7	2.1240	3.2474	1.1027	4.6856	2.1820	5.5875		1.7654	5.2495	4.9460	2.5100	3.0963	2.5385	6.6059	5.4403	5.7196
H8	2.1240	3.2481	1.1027	4.6860	2.1820	5.5834	1.7654		4.9460	5.2538	2.5103	2.5382	3.0964	6.6025	5.7164	5.4319
H9	3.2474	2.1240	4.6856	1.1027	5.5875	2.1820	5.2495	4.9460		1.7654	6.6059	5.4403	5.7196	2.5100	3.0963	2.5385
H10	3.2481	2.1240	4.6860	1.1027	5.5834	2.1820	4.9460	5.2538	1.7654		6.6025	5.7164	5.4319	2.5103	2.5382	3.0964
H11	3.4769	4.6148	2.1928	6.0370	1.1001	6.4447	2.5100	2.5103	6.6059	6.6025		1.7855	1.7855	7.5444	6.1982	6.2013
H12	2.8041	3.6835	2.1944	4.9408	1.0990	5.1147	3.0963	2.5382	5.4403	5.7164	1.7855		1.7812	6.1982	4.9944	4.6721
H13	2.8038	3.6824	2.1944	4.9399	1.0990	5.1186	2.5385	3.0964	5.7196	5.4319	1.7855	1.7812		6.2013	4.6721	5.0059
H14	4.6148	3.4769	6.0370	2.1928	6.4447	1.1001	6.6059	6.6025	2.5100	2.5103	7.5444	6.1982	6.2013		1.7855	1.7855
H15	3.6835	2.8041	4.9408	2.1944	5.1147	1.0990	5.4403	5.7164	3.0963	2.5382	6.1982	4.9944	4.6721	1.7855		1.7812
H16	3.6824	2.8038	4.9399	2.1944	5.1186	1.0990	5.7196	5.4319	2.5385	3.0964	6.2013	4.6721	5.0059	1.7855	1.7812

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.794	C1	C3	C5	112.969
C1	C3	H7	109.318	C1	C3	H8	109.319
C2	C1	C3	178.794	C2	C4	C6	112.969
C2	C4	H9	109.318	C2	C4	H10	109.319
C3	C5	H11	110.337	C3	C5	H12	110.520
C3	C5	H13	110.522	C4	C6	H14	110.337
C4	C6	H15	110.520	C4	C6	H16	110.522
C5	C3	H7	109.336	C5	C3	H8	109.336
C6	C4	H9	109.336	C6	C4	H10	109.336
H7	C3	H8	106.346	H9	C4	H10	106.346
H11	C5	H12	108.569	H11	C5	H13	108.570
H12	C5	H13	108.257	H14	C6	H15	108.569
H14	C6	H16	108.570	H15	C6	H15	0.000

All results from a given calculation for C₆H₁₀ (3-Hexyne)

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

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 (3-Hexyne)

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

States and conformations

All results from a given calculation for C₆H₁₀ (3-Hexyne)