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	hartrees
Energy at 0K	-233.821463
Energy at 298.15K	-233.830258
HF Energy	-232.977652
Nuclear repulsion energy	206.235879

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3180	2984	30.87
2	A'	3178	2982	11.28
3	A'	3110	2918	26.76
4	A'	3103	2911	23.42
5	A'	3096	2905	26.02
6	A'	3084	2893	15.59
7	A'	2442	2291	0.06
8	A'	1571	1474	5.33
9	A'	1556	1460	0.96
10	A'	1546	1450	1.70
11	A'	1544	1449	6.07
12	A'	1477	1386	1.86
13	A'	1474	1384	2.57
14	A'	1447	1358	3.65
15	A'	1349	1266	9.53
16	A'	1198	1124	0.63
17	A'	1154	1083	2.44
18	A'	1092	1025	0.75
19	A'	1075	1009	0.70
20	A'	931	874	2.98
21	A'	786	737	0.30
22	A'	458	430	2.39
23	A'	332	311	0.27
24	A'	243	228	4.59
25	A'	98	92	1.25
26	A"	3178	2982	12.28
27	A"	3175	2979	53.44
28	A"	3150	2956	7.01
29	A"	3119	2926	6.59
30	A"	1560	1464	7.50
31	A"	1544	1449	6.29
32	A"	1366	1281	0.01
33	A"	1304	1224	0.13
34	A"	1158	1087	0.26
35	A"	1076	1009	0.86
36	A"	902	846	0.47
37	A"	762	715	2.40
38	A"	301	282	0.14
39	A"	246	231	0.03
40	A"	216	203	7.58
41	A"	85	79	0.28
42	A"	27	25	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.215	-2.829	0.000
C2	-1.729	2.867	0.000
C3	0.938	-0.307	0.000
C4	0.000	0.826	0.000
C5	0.226	-1.666	0.000
C6	-0.783	1.745	0.000
H7	0.691	-3.790	0.000
H8	-2.761	2.504	0.000
H9	1.859	-2.797	0.885
H10	1.859	-2.797	-0.885
H11	-0.425	-1.725	-0.879
H12	-0.425	-1.725	0.879
H13	1.591	-0.238	-0.879
H14	1.591	-0.238	0.879
H15	-1.589	3.494	0.886
H16	-1.589	3.494	-0.886

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4128	2.5377	3.8519	1.5271	4.9925	1.0943	6.6531	1.0952	1.0952	2.1638	2.1638	2.7625	2.7625	6.9739	6.9739
C2	6.4128		4.1461	2.6756	4.9369	1.4674	7.0839	1.0939	6.7641	6.7641	4.8542	4.8542	4.6301	4.6301	1.0939	1.0939
C3	2.5377	4.1461		1.4705	1.5336	2.6786	3.4919	4.6462	2.7991	2.7991	2.1541	2.1541	1.0971	1.0971	4.6495	4.6495
C4	3.8519	2.6756	1.4705		2.5016	1.2082	4.6674	3.2316	4.1675	4.1675	2.7311	2.7311	2.1057	2.1057	3.2295	3.2295
C5	1.5271	4.9369	1.5336	2.5016		3.5575	2.1748	5.1300	2.1751	2.1751	1.0955	1.0955	2.1619	2.1619	5.5410	5.5410
C6	4.9925	1.4674	2.6786	1.2082	3.5575		5.7287	2.1186	5.3298	5.3298	3.5979	3.5979	3.2160	3.2160	2.1192	2.1192
H7	1.0943	7.0839	3.4919	4.6674	2.1748	5.7287		7.1793	1.7703	1.7703	2.5065	2.5065	3.7687	3.7687	7.6840	7.6840
H8	6.6531	1.0939	4.6462	3.2316	5.1300	2.1186	7.1793		7.0884	7.0884	4.9111	4.9111	5.2186	5.2186	1.7712	1.7712
H9	1.0952	6.7641	2.7991	4.1675	2.1751	5.3298	1.7703	7.0884		1.7702	3.0789	2.5237	3.1203	2.5739	7.1747	7.3899
H10	1.0952	6.7641	2.7991	4.1675	2.1751	5.3298	1.7703	7.0884	1.7702		2.5237	3.0789	2.5739	3.1203	7.3899	7.1747
H11	2.1638	4.8542	2.1541	2.7311	1.0955	3.5979	2.5065	4.9111	3.0789	2.5237		1.7574	2.5055	3.0603	5.6308	5.3473
H12	2.1638	4.8542	2.1541	2.7311	1.0955	3.5979	2.5065	4.9111	2.5237	3.0789	1.7574		3.0603	2.5055	5.3473	5.6308
H13	2.7625	4.6301	1.0971	2.1057	2.1619	3.2160	3.7687	5.2186	3.1203	2.5739	2.5055	3.0603		1.7573	5.2107	4.9030
H14	2.7625	4.6301	1.0971	2.1057	2.1619	3.2160	3.7687	5.2186	2.5739	3.1203	3.0603	2.5055	1.7573		4.9030	5.2107
H15	6.9739	1.0939	4.6495	3.2295	5.5410	2.1192	7.6840	1.7712	7.1747	7.3899	5.6308	5.3473	5.2107	4.9030		1.7711
H16	6.9739	1.0939	4.6495	3.2295	5.5410	2.1192	7.6840	1.7712	7.3899	7.1747	5.3473	5.6308	4.9030	5.2107	1.7711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	112.017	C1	C5	H11	110.105
C1	C5	H12	110.105	C2	C6	C4	179.716
C3	C4	C6	179.195	C3	C5	H11	108.896
C3	C5	H12	108.896	C4	C3	C5	112.749
C4	C3	H13	109.326	C4	C3	H14	109.326
C5	C1	H7	111.040	C5	C1	H9	111.014
C5	C1	H10	111.014	C5	C3	H13	109.409
C5	C3	H14	109.409	C6	C2	H8	110.764
C6	C2	H15	110.819	C6	C2	H16	110.819
H7	C1	H9	107.900	H7	C1	H10	107.900
H8	C2	H15	108.110	H8	C2	H16	108.110
H9	C1	H10	107.830	H11	C5	H12	106.665
H13	C3	H14	106.424	H15	C2	H16	108.111

All results from a given calculation for C₆H₁₀ (2-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 (2-Hexyne)

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

States and conformations

All results from a given calculation for C₆H₁₀ (2-Hexyne)