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	hartrees
Energy at 0K	-234.073844
Energy at 298.15K	-234.083025
HF Energy	-233.035461
Nuclear repulsion energy	207.030958

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3178	0.00
2	A	3172	3172	8.86
3	A	3129	3129	0.00
4	A	3094	3094	17.42
5	A	3091	3091	37.63
6	A	2412	2412	0.09
7	A	1531	1531	1.85
8	A	1522	1522	0.00
9	A	1515	1515	2.97
10	A	1443	1443	3.81
11	A	1388	1388	0.02
12	A	1316	1316	0.00
13	A	1125	1125	0.00
14	A	1118	1118	1.50
15	A	1023	1023	0.02
16	A	800	800	0.00
17	A	707	707	0.25
18	A	433	433	7.27
19	A	394	394	0.00
20	A	231	231	0.00
21	A	91	91	1.60
22	A	2	2	0.00
23	B	3178	3178	61.45
24	B	3171	3171	62.23
25	B	3129	3129	14.80
26	B	3095	3095	26.18
27	B	3091	3091	22.95
28	B	1531	1531	2.07
29	B	1523	1523	12.37
30	B	1513	1513	1.67
31	B	1442	1442	1.35
32	B	1394	1394	34.06
33	B	1319	1319	0.00
34	B	1187	1187	0.08
35	B	1140	1140	1.04
36	B	1108	1108	3.38
37	B	952	952	0.09
38	B	803	803	1.70
39	B	560	560	0.28
40	B	297	297	3.53
41	B	212	212	0.13
42	B	160	160	4.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.603	-0.576
C2	-0.000	-0.603	-0.576
C3	0.000	2.073	-0.552
C4	-0.000	-2.073	-0.552
C5	-0.000	2.638	0.876
C6	0.000	-2.638	0.876
H7	0.879	2.438	-1.093
H8	-0.878	2.438	-1.094
H9	-0.879	-2.438	-1.093
H10	0.878	-2.438	-1.094
H11	-0.001	3.731	0.856
H12	-0.885	2.299	1.420
H13	0.884	2.299	1.421
H14	0.001	-3.731	0.856
H15	0.885	-2.299	1.420
H16	-0.884	-2.299	1.421

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2054	1.4708	2.6761	2.5003	3.5512	2.0998	2.0998	3.2075	3.2073	3.4410	2.7653	2.7655	4.5647	3.6316	3.6320
C2	1.2054		2.6761	1.4708	3.5512	2.5003	3.2075	3.2073	2.0998	2.0998	4.5647	3.6316	3.6320	3.4410	2.7653	2.7655
C3	1.4708	2.6761		4.1466	1.5356	4.9229	1.0950	1.0950	4.6282	4.6281	2.1753	2.1735	2.1736	5.9730	4.8774	4.8777
C4	2.6761	1.4708	4.1466		4.9229	1.5356	4.6282	4.6281	1.0950	1.0950	5.9730	4.8774	4.8777	2.1753	2.1735	2.1736
C5	2.5003	3.5512	1.5356	4.9229		5.2760	2.1662	2.1662	5.5153	5.5156	1.0936	1.0927	1.0927	6.3694	5.0452	5.0451
C6	3.5512	2.5003	4.9229	1.5356	5.2760		5.5153	5.5156	2.1662	2.1662	6.3694	5.0452	5.0451	1.0936	1.0927	1.0927
H7	2.0998	3.2075	1.0950	4.6282	2.1662	5.5153		1.7575	5.1838	4.8765	2.4994	3.0742	2.5181	6.5297	5.3627	5.6456
H8	2.0998	3.2073	1.0950	4.6281	2.1662	5.5156	1.7575		4.8765	5.1832	2.4993	2.5182	3.0742	6.5300	5.6456	5.3636
H9	3.2075	2.0998	4.6282	1.0950	5.5153	2.1662	5.1838	4.8765		1.7575	6.5297	5.3627	5.6456	2.4994	3.0742	2.5181
H10	3.2073	2.0998	4.6281	1.0950	5.5156	2.1662	4.8765	5.1832	1.7575		6.5300	5.6456	5.3636	2.4993	2.5182	3.0742
H11	3.4410	4.5647	2.1753	5.9730	1.0936	6.3694	2.4994	2.4993	6.5297	6.5300		1.7757	1.7756	7.4628	6.1211	6.1210
H12	2.7653	3.6316	2.1735	4.8774	1.0927	5.0452	3.0742	2.5182	5.3627	5.6456	1.7757		1.7694	6.1211	4.9270	4.5981
H13	2.7655	3.6320	2.1736	4.8777	1.0927	5.0451	2.5181	3.0742	5.6456	5.3636	1.7756	1.7694		6.1210	4.5981	4.9265
H14	4.5647	3.4410	5.9730	2.1753	6.3694	1.0936	6.5297	6.5300	2.4994	2.4993	7.4628	6.1211	6.1210		1.7757	1.7756
H15	3.6316	2.7653	4.8774	2.1735	5.0452	1.0927	5.3627	5.6456	3.0742	2.5182	6.1211	4.9270	4.5981	1.7757		1.7694
H16	3.6320	2.7655	4.8777	2.1736	5.0451	1.0927	5.6456	5.3636	2.5181	3.0742	6.1210	4.5981	4.9265	1.7756	1.7694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.052	C1	C3	C5	112.526
C1	C3	H7	108.970	C1	C3	H8	108.968
C2	C1	C3	179.052	C2	C4	C6	112.526
C2	C4	H9	108.970	C2	C4	H10	108.968
C3	C5	H11	110.535	C3	C5	H12	110.443
C3	C5	H13	110.445	C4	C6	H14	110.535
C4	C6	H15	110.443	C4	C6	H16	110.445
C5	C3	H7	109.730	C5	C3	H8	109.730
C6	C4	H9	109.730	C6	C4	H10	109.730
H7	C3	H8	106.743	H9	C4	H10	106.743
H11	C5	H12	108.616	H11	C5	H13	108.615
H12	C5	H13	108.117	H14	C6	H15	108.616
H14	C6	H16	108.615	H15	C6	H15	0.000

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

using model chemistry: MP3=FULL/6-311G**

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/6-311G**

States and conformations

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