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	hartrees
Energy at 0K	-233.911977
Energy at 298.15K	-233.921412
HF Energy	-232.989719
Nuclear repulsion energy	210.715004

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3555	3312	57.07
2	A'	3210	2990	37.65
3	A'	3130	2916	58.11
4	A'	3123	2910	17.03
5	A'	3122	2908	8.53
6	A'	3112	2899	21.91
7	A'	2275	2119	5.30
8	A'	1564	1457	5.84
9	A'	1552	1446	1.02
10	A'	1546	1440	0.92
11	A'	1535	1430	1.35
12	A'	1473	1372	2.63
13	A'	1463	1363	1.58
14	A'	1406	1310	2.12
15	A'	1313	1223	4.02
16	A'	1162	1083	1.97
17	A'	1111	1035	0.15
18	A'	1068	995	1.33
19	A'	972	905	0.63
20	A'	934	870	2.34
21	A'	624	582	64.33
22	A'	515	480	2.89
23	A'	394	367	0.11
24	A'	274	255	1.45
25	A'	121	113	0.05
26	A"	3205	2986	59.78
27	A"	3186	2968	34.37
28	A"	3164	2947	0.59
29	A"	3149	2934	5.83
30	A"	1553	1446	7.37
31	A"	1362	1269	0.09
32	A"	1349	1257	0.84
33	A"	1281	1193	0.02
34	A"	1164	1084	0.32
35	A"	961	895	0.00
36	A"	816	760	0.76
37	A"	749	698	0.73
38	A"	615	573	64.25
39	A"	328	306	4.71
40	A"	249	232	0.06
41	A"	113	105	0.00
42	A"	87	81	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.266	2.617	0.000
H2	2.252	3.077	0.000
H3	0.730	2.970	0.881
H4	0.730	2.970	-0.881
C5	1.367	1.094	0.000
H6	1.931	0.766	0.876
H7	1.931	0.766	-0.876
C8	0.000	0.417	0.000
H9	-0.568	0.734	0.876
H10	-0.568	0.734	-0.876
C11	0.108	-1.112	0.000
H12	0.670	-1.439	0.876
H13	0.670	-1.439	-0.876
C14	-2.292	-2.305	0.000
H15	-3.244	-2.774	0.000
C16	-1.204	-1.773	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16
C1		1.0886	1.0895	1.0895	1.5263	2.1537	2.1537	2.5382	2.7703	2.7703	3.9047	4.1926	4.1926	6.0732	7.0287	5.0373
H2	1.0886		1.7620	1.7620	2.1717	2.4930	2.4930	3.4857	3.7696	3.7696	4.7062	4.8655	4.8655	7.0440	8.0280	5.9560
H3	1.0895	1.7620		1.7611	2.1681	2.5105	3.0639	2.7975	2.5851	3.1256	4.2220	4.4099	4.7468	6.1427	7.0401	5.1974
H4	1.0895	1.7620	1.7611		2.1681	3.0639	2.5105	2.7975	3.1256	2.5851	4.2220	4.7468	4.4099	6.1427	7.0401	5.1974
C5	1.5263	2.1717	2.1681	2.1681		1.0922	1.0922	1.5257	2.1543	2.1543	2.5403	2.7700	2.7700	4.9943	6.0190	3.8515
H6	2.1537	2.4930	2.5105	3.0639	1.0922		1.7517	2.1487	2.4988	3.0519	2.7596	2.5401	3.0856	5.2940	6.3307	4.1281
H7	2.1537	2.4930	3.0639	2.5105	1.0922	1.7517		2.1487	3.0519	2.4988	2.7596	3.0856	2.5401	5.2940	6.3307	4.1281
C8	2.5382	3.4857	2.7975	2.7975	1.5257	2.1487	2.1487		1.0912	1.0912	1.5328	2.1592	2.1592	3.5584	4.5506	2.4993
H9	2.7703	3.7696	2.5851	3.1256	2.1543	2.4988	3.0519	1.0912		1.7526	2.1523	2.5012	3.0539	3.6025	4.4988	2.7311
H10	2.7703	3.7696	3.1256	2.5851	2.1543	3.0519	2.4988	1.0912	1.7526		2.1523	3.0539	2.5012	3.6025	4.4988	2.7311
C11	3.9047	4.7062	4.2220	4.2220	2.5403	2.7596	2.7596	1.5328	2.1523	2.1523		1.0910	1.0910	2.6798	3.7416	1.4693
H12	4.1926	4.8655	4.4099	4.7468	2.7700	2.5401	3.0856	2.1592	2.5012	3.0539	1.0910		1.7517	3.2074	4.2271	2.0955
H13	4.1926	4.8655	4.7468	4.4099	2.7700	3.0856	2.5401	2.1592	3.0539	2.5012	1.0910	1.7517		3.2074	4.2271	2.0955
C14	6.0732	7.0440	6.1427	6.1427	4.9943	5.2940	5.2940	3.5584	3.6025	3.6025	2.6798	3.2074	3.2074		1.0617	1.2105
H15	7.0287	8.0280	7.0401	7.0401	6.0190	6.3307	6.3307	4.5506	4.4988	4.4988	3.7416	4.2271	4.2271	1.0617		2.2723
C16	5.0373	5.9560	5.1974	5.1974	3.8515	4.1281	4.1281	2.4993	2.7311	2.7311	1.4693	2.0955	2.0955	1.2105	2.2723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.550	C1	C5	H7	109.550
C1	C5	C8	112.535	H2	C1	H3	107.984
H2	C1	H4	107.984	H2	C1	C5	111.193
H3	C1	H4	107.843	H3	C1	C5	110.851
H4	C1	C5	110.851	C5	C8	H9	109.705
C5	C8	H10	109.705	C5	C8	C11	112.316
H6	C5	H7	106.624	H6	C5	C8	109.203
H7	C5	C8	109.203	C8	C11	H12	109.614
C8	C11	H13	109.614	C8	C11	C16	112.700
H9	C8	H10	106.842	H9	C8	C11	109.059
H10	C8	C11	109.059	C11	C16	C14	179.347
H12	C11	H13	106.803	H12	C11	C16	108.966
H13	C11	C16	108.966	H15	C14	C16	179.882

All results from a given calculation for C₆H₁₀ (1-Hexyne)

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

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 (1-Hexyne)

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

States and conformations

All results from a given calculation for C₆H₁₀ (1-Hexyne)