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	hartrees
Energy at 0K	-39.399424
Energy at 298.15K	-39.407902
HF Energy	-38.669298
Nuclear repulsion energy	111.347505

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3188	3027	16.16
2	A	3179	3018	38.38
3	A	3106	2949	31.72
4	A	3091	2934	37.55
5	A	3085	2929	30.39
6	A	3079	2923	32.29
7	A	2253	2139	0.02
8	A	1531	1453	7.44
9	A	1516	1440	0.39
10	A	1510	1433	1.75
11	A	1509	1432	8.70
12	A	1447	1374	1.37
13	A	1444	1371	4.82
14	A	1415	1344	3.99
15	A	1313	1246	10.09
16	A	1181	1121	0.84
17	A	1138	1081	3.60
18	A	1079	1025	0.78
19	A	1062	1008	0.47
20	A	914	868	3.80
21	A	756	718	0.14
22	A	453	430	3.03
23	A	314	298	0.80
24	A	217	206	6.40
25	A	82	78	1.33
26	A	3189	3028	17.73
27	A	3185	3024	82.50
28	A	3166	3005	1.77
29	A	3145	2986	5.33
30	A	1529	1452	8.79
31	A	1510	1433	7.93
32	A	1353	1285	0.00
33	A	1283	1218	0.01
34	A	1131	1073	0.49
35	A	1056	1002	0.51
36	A	875	830	0.31
37	A	746	708	3.86
38	A	239	227	0.20
39	A	218	207	10.42
40	A	200	189	0.10
41	A	77	73	0.57
42	A	22	21	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.389	-2.734	0.000
C2	-2.002	2.784	0.000
C3	1.008	-0.204	0.000
C4	0.000	0.891	0.000
C5	0.339	-1.601	0.000
C6	-0.944	1.731	0.000
H7	0.903	-3.725	0.000
H8	-3.004	2.322	0.000
H9	2.036	-2.669	0.894
H10	2.036	-2.669	-0.894
H11	-0.313	-1.682	-0.888
H12	-0.313	-1.682	0.888
H13	1.658	-0.103	-0.890
H14	1.658	-0.103	0.890
H15	-1.910	3.422	0.896
H16	-1.910	3.422	-0.896

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4763	2.5580	3.8817	1.5446	5.0373	1.1042	6.6980	1.1053	1.1053	2.1893	2.1893	2.7901	2.7901	7.0411	7.0411
C2	6.4763		4.2415	2.7551	4.9707	1.4926	7.1278	1.1040	6.8441	6.8441	4.8566	4.8566	4.7455	4.7455	1.1037	1.1037
C3	2.5580	4.2415		1.4888	1.5491	2.7489	3.5225	4.7418	2.8162	2.8162	2.1725	2.1725	1.1061	1.1061	4.7402	4.7402
C4	3.8817	2.7551	1.4888		2.5150	1.2636	4.7036	3.3277	4.1976	4.1976	2.7400	2.7400	2.1280	2.1280	3.2950	3.2950
C5	1.5446	4.9707	1.5491	2.5150		3.5702	2.1977	5.1544	2.1957	2.1957	1.1050	1.1050	2.1854	2.1854	5.5758	5.5758
C6	5.0373	1.4926	2.7489	1.2636	3.5702		5.7599	2.1433	5.3889	5.3889	3.5824	3.5824	3.3053	3.3053	2.1439	2.1439
H7	1.1042	7.1278	3.5225	4.7036	2.1977	5.7599		7.1996	1.7884	1.7884	2.5382	2.5382	3.8054	3.8054	7.7326	7.7326
H8	6.6980	1.1040	4.7418	3.3277	5.1544	2.1433	7.1996		7.1498	7.1498	4.9056	4.9056	5.3300	5.3300	1.7912	1.7912
H9	1.1053	6.8441	2.8162	4.1976	2.1957	5.3889	1.7884	7.1498		1.7871	3.1098	2.5485	3.1477	2.5939	7.2577	7.4752
H10	1.1053	6.8441	2.8162	4.1976	2.1957	5.3889	1.7884	7.1498	1.7871		2.5485	3.1098	2.5939	3.1477	7.4752	7.2577
H11	2.1893	4.8566	2.1725	2.7400	1.1050	3.5824	2.5382	4.9056	3.1098	2.5485		1.7770	2.5256	3.0887	5.6377	5.3477
H12	2.1893	4.8566	2.1725	2.7400	1.1050	3.5824	2.5382	4.9056	2.5485	3.1098	1.7770		3.0887	2.5256	5.3477	5.6377
H13	2.7901	4.7455	1.1061	2.1280	2.1854	3.3053	3.8054	5.3300	3.1477	2.5939	2.5256	3.0887		1.7792	5.3241	5.0156
H14	2.7901	4.7455	1.1061	2.1280	2.1854	3.3053	3.8054	5.3300	2.5939	3.1477	3.0887	2.5256	1.7792		5.0156	5.3241
H15	7.0411	1.1037	4.7402	3.2950	5.5758	2.1439	7.7326	1.7912	7.2577	7.4752	5.6377	5.3477	5.3241	5.0156		1.7926
H16	7.0411	1.1037	4.7402	3.2950	5.5758	2.1439	7.7326	1.7912	7.4752	7.2577	5.3477	5.6377	5.0156	5.3241	1.7926

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	111.548	C1	C5	H11	110.332
C1	C5	H12	110.332	C2	C6	C4	176.743
C3	C4	C6	174.280	C3	C5	H11	108.728
C3	C5	H12	108.728	C4	C3	C5	111.746
C4	C3	H13	109.296	C4	C3	H14	109.296
C5	C1	H7	111.039	C5	C1	H9	110.819
C5	C1	H10	110.819	C5	C3	H13	109.654
C5	C3	H14	109.654	C6	C2	H8	110.365
C6	C2	H15	110.437	C6	C2	H16	110.437
H7	C1	H9	108.080	H7	C1	H10	108.080
H8	C2	H15	108.464	H8	C2	H16	108.464
H9	C1	H10	107.882	H11	C5	H12	107.045
H13	C3	H14	107.079	H15	C2	H16	108.611

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

using model chemistry: MP2/CEP-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: MP2/CEP-31G*

States and conformations

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