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	hartrees
Energy at 0K	-233.891025
Energy at 298.15K	-233.900175
HF Energy	-232.993979
Nuclear repulsion energy	205.797067

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3190	3000	0.00
2	A	3184	2994	8.09
3	A	3137	2950	0.00
4	A	3097	2912	0.42
5	A	3094	2909	54.83
6	A	2405	2262	0.04
7	A	1510	1420	1.45
8	A	1499	1410	0.00
9	A	1488	1399	2.91
10	A	1423	1338	1.55
11	A	1370	1288	0.01
12	A	1299	1222	0.00
13	A	1109	1043	0.00
14	A	1108	1042	1.57
15	A	1023	962	0.00
16	A	790	743	0.00
17	A	705	663	0.09
18	A	428	402	6.26
19	A	387	364	0.00
20	A	236	222	0.00
21	A	90	84	1.47
22	A	8	7	0.00
23	B	3190	3000	51.96
24	B	3183	2993	55.03
25	B	3137	2950	17.41
26	B	3097	2912	48.64
27	B	3094	2909	2.97
28	B	1510	1420	1.25
29	B	1500	1410	10.86
30	B	1487	1398	2.08
31	B	1423	1338	1.31
32	B	1378	1296	41.54
33	B	1302	1224	0.00
34	B	1181	1111	0.10
35	B	1124	1057	1.06
36	B	1099	1034	2.99
37	B	950	894	0.13
38	B	792	745	2.38
39	B	551	518	0.41
40	B	296	279	3.25
41	B	212	200	0.12
42	B	158	149	4.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.609	-0.575
C2	-0.000	-0.609	-0.575
C3	0.000	2.087	-0.553
C4	-0.000	-2.087	-0.553
C5	-0.001	2.657	0.876
C6	0.001	-2.657	0.876
H7	0.884	2.455	-1.101
H8	-0.883	2.455	-1.102
H9	-0.884	-2.455	-1.101
H10	0.883	-2.455	-1.102
H11	-0.001	3.758	0.853
H12	-0.893	2.319	1.428
H13	0.889	2.319	1.430
H14	0.001	-3.758	0.853
H15	0.893	-2.319	1.428
H16	-0.889	-2.319	1.430

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2182	1.4781	2.6962	2.5096	3.5737	2.1130	2.1130	3.2319	3.2319	3.4577	2.7808	2.7809	4.5948	3.6584	3.6585
C2	1.2182		2.6962	1.4781	3.5737	2.5096	3.2319	3.2319	2.1130	2.1130	4.5948	3.6584	3.6585	3.4577	2.7808	2.7809
C3	1.4781	2.6962		4.1740	1.5382	4.9543	1.1034	1.1034	4.6592	4.6593	2.1837	2.1850	2.1850	6.0120	4.9129	4.9129
C4	2.6962	1.4781	4.1740		4.9543	1.5382	4.6592	4.6593	1.1034	1.1034	6.0120	4.9129	4.9129	2.1837	2.1850	2.1850
C5	2.5096	3.5737	1.5382	4.9543		5.3136	2.1756	2.1756	5.5510	5.5519	1.1019	1.1016	1.1016	6.4153	5.0860	5.0850
C6	3.5737	2.5096	4.9543	1.5382	5.3136		5.5510	5.5519	2.1756	2.1756	6.4153	5.0860	5.0850	1.1019	1.1016	1.1016
H7	2.1130	3.2319	1.1034	4.6592	2.1756	5.5510		1.7676	5.2182	4.9092	2.5099	3.0937	2.5338	6.5724	5.4022	5.6868
H8	2.1130	3.2319	1.1034	4.6593	2.1756	5.5519	1.7676		4.9092	5.2174	2.5099	2.5338	3.0938	6.5732	5.6876	5.4040
H9	3.2319	2.1130	4.6592	1.1034	5.5510	2.1756	5.2182	4.9092		1.7676	6.5724	5.4022	5.6868	2.5099	3.0937	2.5338
H10	3.2319	2.1130	4.6593	1.1034	5.5519	2.1756	4.9092	5.2174	1.7676		6.5732	5.6876	5.4040	2.5099	2.5338	3.0938
H11	3.4577	4.5948	2.1837	6.0120	1.1019	6.4153	2.5099	2.5099	6.5724	6.5732		1.7881	1.7881	7.5169	6.1702	6.1694
H12	2.7808	3.6584	2.1850	4.9129	1.1016	5.0860	3.0937	2.5338	5.4022	5.6876	1.7881		1.7826	6.1702	4.9709	4.6388
H13	2.7809	3.6585	2.1850	4.9129	1.1016	5.0850	2.5338	3.0938	5.6868	5.4040	1.7881	1.7826		6.1694	4.6388	4.9681
H14	4.5948	3.4577	6.0120	2.1837	6.4153	1.1019	6.5724	6.5732	2.5099	2.5099	7.5169	6.1702	6.1694		1.7881	1.7881
H15	3.6584	2.7808	4.9129	2.1850	5.0860	1.1016	5.4022	5.6876	3.0937	2.5338	6.1702	4.9709	4.6388	1.7881		1.7826
H16	3.6585	2.7809	4.9129	2.1850	5.0850	1.1016	5.6868	5.4040	2.5338	3.0938	6.1694	4.6388	4.9681	1.7881	1.7826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.145	C1	C3	C5	112.596
C1	C3	H7	109.009	C1	C3	H8	109.009
C2	C1	C3	179.145	C2	C4	C6	112.596
C2	C4	H9	109.009	C2	C4	H10	109.009
C3	C5	H11	110.516	C3	C5	H12	110.636
C3	C5	H13	110.637	C4	C6	H14	110.516
C4	C6	H15	110.636	C4	C6	H16	110.637
C5	C3	H7	109.791	C5	C3	H8	109.792
C6	C4	H9	109.791	C6	C4	H10	109.792
H7	C3	H8	106.450	H9	C4	H10	106.450
H11	C5	H12	108.477	H11	C5	H13	108.477
H12	C5	H13	108.015	H14	C6	H15	108.477
H14	C6	H16	108.477	H15	C6	H15	0.000

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

using model chemistry: MP3=FULL/cc-pVDZ

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/cc-pVDZ

States and conformations

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