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	hartrees
Energy at 0K	-232.279114
Energy at 298.15K	-232.288286
HF Energy	-231.690009
Nuclear repulsion energy	205.478215

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3156	3156	0.00
2	A	3144	3144	10.52
3	A	3098	3098	0.00
4	A	3078	3078	16.73
5	A	3069	3069	25.07
6	A	2399	2399	0.05
7	A	1597	1597	1.23
8	A	1590	1590	0.00
9	A	1574	1574	4.95
10	A	1489	1489	5.74
11	A	1407	1407	0.39
12	A	1352	1352	0.00
13	A	1158	1158	0.00
14	A	1135	1135	0.48
15	A	979	979	0.39
16	A	815	815	0.00
17	A	683	683	0.35
18	A	434	434	6.08
19	A	405	405	0.00
20	A	229	229	0.00
21	A	88	88	1.78
22	A	5	5	0.00
23	B	3156	3156	51.80
24	B	3143	3143	49.89
25	B	3098	3098	16.26
26	B	3078	3078	24.58
27	B	3069	3069	12.29
28	B	1596	1596	4.78
29	B	1591	1591	11.14
30	B	1572	1572	0.17
31	B	1489	1489	0.05
32	B	1398	1398	22.27
33	B	1355	1355	0.35
34	B	1171	1171	0.95
35	B	1165	1165	13.94
36	B	1089	1089	0.55
37	B	917	917	0.00
38	B	820	820	5.32
39	B	559	559	1.46
40	B	297	297	3.72
41	B	212	212	0.17
42	B	154	154	4.69

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.605	-0.582
C2	0.000	-0.605	-0.582
C3	0.000	2.091	-0.563
C4	-0.000	-2.091	-0.563
C5	-0.001	2.652	0.890
C6	0.001	-2.652	0.890
H7	0.886	2.460	-1.098
H8	-0.885	2.460	-1.099
H9	-0.886	-2.460	-1.098
H10	0.885	-2.460	-1.099
H11	-0.001	3.749	0.873
H12	-0.891	2.306	1.426
H13	0.889	2.306	1.426
H14	0.001	-3.749	0.873
H15	0.891	-2.306	1.426
H16	-0.889	-2.306	1.426

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2106	1.4854	2.6960	2.5211	3.5745	2.1195	2.1195	3.2325	3.2326	3.4635	2.7775	2.7775	4.5903	3.6465	3.6465
C2	1.2106		2.6960	1.4854	3.5745	2.5211	3.2325	3.2326	2.1195	2.1195	4.5903	3.6465	3.6465	3.4635	2.7775	2.7775
C3	1.4854	2.6960		4.1812	1.5582	4.9605	1.0986	1.0986	4.6671	4.6671	2.1934	2.1899	2.1899	6.0131	4.9069	4.9069
C4	2.6960	1.4854	4.1812		4.9605	1.5582	4.6671	4.6671	1.0986	1.0986	6.0131	4.9069	4.9069	2.1934	2.1899	2.1899
C5	2.5211	3.5745	1.5582	4.9605		5.3042	2.1851	2.1851	5.5564	5.5568	1.0965	1.0949	1.0949	6.4006	5.0657	5.0653
C6	3.5745	2.5211	4.9605	1.5582	5.3042		5.5564	5.5568	2.1851	2.1851	6.4006	5.0657	5.0653	1.0965	1.0949	1.0949
H7	2.1195	3.2325	1.0986	4.6671	2.1851	5.5564		1.7709	5.2299	4.9208	2.5156	3.0899	2.5290	6.5740	5.3930	5.6778
H8	2.1195	3.2326	1.0986	4.6671	2.1851	5.5568	1.7709		4.9208	5.2297	2.5156	2.5290	3.0899	6.5744	5.6782	5.3937
H9	3.2325	2.1195	4.6671	1.0986	5.5564	2.1851	5.2299	4.9208		1.7709	6.5740	5.3930	5.6778	2.5156	3.0899	2.5290
H10	3.2326	2.1195	4.6671	1.0986	5.5568	2.1851	4.9208	5.2297	1.7709		6.5744	5.6782	5.3937	2.5156	2.5290	3.0899
H11	3.4635	4.5903	2.1934	6.0131	1.0965	6.4006	2.5156	2.5156	6.5740	6.5744		1.7830	1.7830	7.4970	6.1445	6.1441
H12	2.7775	3.6465	2.1899	4.9069	1.0949	5.0657	3.0899	2.5290	5.3930	5.6782	1.7830		1.7796	6.1445	4.9436	4.6115
H13	2.7775	3.6465	2.1899	4.9069	1.0949	5.0653	2.5290	3.0899	5.6778	5.3937	1.7830	1.7796		6.1441	4.6115	4.9424
H14	4.5903	3.4635	6.0131	2.1934	6.4006	1.0965	6.5740	6.5744	2.5156	2.5156	7.4970	6.1445	6.1441		1.7830	1.7830
H15	3.6465	2.7775	4.9069	2.1899	5.0657	1.0949	5.3930	5.6782	3.0899	2.5290	6.1445	4.9436	4.6115	1.7830		1.7796
H16	3.6465	2.7775	4.9069	2.1899	5.0653	1.0949	5.6778	5.3937	2.5290	3.0899	6.1441	4.6115	4.9424	1.7830	1.7796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.292	C1	C3	C5	111.829
C1	C3	H7	109.303	C1	C3	H8	109.304
C2	C1	C3	179.292	C2	C4	C6	111.829
C2	C4	H9	109.303	C2	C4	H10	109.304
C3	C5	H11	110.213	C3	C5	H12	110.032
C3	C5	H13	110.032	C4	C6	H14	110.213
C4	C6	H15	110.032	C4	C6	H16	110.032
C5	C3	H7	109.444	C5	C3	H8	109.444
C6	C4	H9	109.444	C6	C4	H10	109.444
H7	C3	H8	107.413	H9	C4	H10	107.413
H11	C5	H12	108.907	H11	C5	H13	108.907
H12	C5	H13	108.715	H14	C6	H15	108.907
H14	C6	H16	108.907	H15	C6	H15	0.000

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

using model chemistry: MP3=FULL/3-21G

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/3-21G

States and conformations

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