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	hartrees
Energy at 0K	-234.075565
Energy at 298.15K
HF Energy	-233.054819
Nuclear repulsion energy	207.775939

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3181	2970	0.00
2	A	3176	2965	8.68
3	A	3134	2926	0.00
4	A	3098	2893	18.15
5	A	3095	2889	36.97
6	A	2423	2262	0.00
7	A	1535	1433	1.59
8	A	1526	1425	0.00
9	A	1517	1417	3.69
10	A	1452	1356	3.60
11	A	1396	1303	0.04
12	A	1313	1226	0.00
13	A	1122	1048	0.00
14	A	1121	1047	2.06
15	A	1019	951	0.07
16	A	801	748	0.00
17	A	706	659	0.27
18	A	433	404	8.17
19	A	306	286	0.00
20	A	193	180	0.00
21	A	86	80	1.93
22	A	22i	21i	0.00
23	B	3181	2971	62.03
24	B	3175	2965	64.79
25	B	3133	2925	13.07
26	B	3099	2893	26.47
27	B	3094	2889	24.02
28	B	1534	1432	2.57
29	B	1527	1426	12.15
30	B	1515	1415	1.51
31	B	1450	1354	0.54
32	B	1399	1306	31.65
33	B	1317	1230	0.09
34	B	1183	1105	0.26
35	B	1143	1067	1.29
36	B	1105	1031	2.86
37	B	949	886	0.05
38	B	808	755	0.95
39	B	513	479	0.13
40	B	292	272	3.65
41	B	167	156	0.10
42	B	150	140	5.59

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.600	-0.585
C2	0.000	-0.600	-0.585
C3	0.000	2.066	-0.550
C4	-0.000	-2.066	-0.550
C5	0.004	2.618	0.879
C6	-0.004	-2.618	0.879
H7	0.875	2.434	-1.089
H8	-0.877	2.434	-1.084
H9	-0.875	-2.434	-1.089
H10	0.877	-2.434	-1.084
H11	0.004	3.707	0.867
H12	-0.876	2.277	1.422
H13	0.887	2.277	1.418
H14	-0.004	-3.707	0.867
H15	0.876	-2.277	1.422
H16	-0.887	-2.277	1.418

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2008	1.4665	2.6671	2.4929	3.5358	2.0930	2.0927	3.1976	3.1977	3.4295	2.7582	2.7585	4.5459	3.6163	3.6163
C2	1.2008		2.6671	1.4665	3.5358	2.4929	3.1976	3.1977	2.0930	2.0927	4.5459	3.6163	3.6163	3.4295	2.7582	2.7585
C3	1.4665	2.6671		4.1329	1.5315	4.8976	1.0908	1.0908	4.6161	4.6160	2.1678	2.1681	2.1681	5.9451	4.8501	4.8504
C4	2.6671	1.4665	4.1329		4.8976	1.5315	4.6161	4.6160	1.0908	1.0908	5.9451	4.8501	4.8504	2.1678	2.1681	2.1681
C5	2.4929	3.5358	1.5315	4.8976		5.2362	2.1594	2.1594	5.4924	5.4898	1.0894	1.0886	1.0886	6.3256	5.0020	5.0049
C6	3.5358	2.4929	4.8976	1.5315	5.2362		5.4924	5.4898	2.1594	2.1594	6.3256	5.0020	5.0049	1.0894	1.0886	1.0886
H7	2.0930	3.1976	1.0908	4.6161	2.1594	5.4924		1.7515	5.1725	4.8678	2.4906	3.0646	2.5111	6.5047	5.3386	5.6195
H8	2.0927	3.1977	1.0908	4.6160	2.1594	5.4898	1.7515		4.8678	5.1741	2.4905	2.5111	3.0646	6.5026	5.6168	5.3342
H9	3.1976	2.0930	4.6161	1.0908	5.4924	2.1594	5.1725	4.8678		1.7515	6.5047	5.3386	5.6195	2.4906	3.0646	2.5111
H10	3.1977	2.0927	4.6160	1.0908	5.4898	2.1594	4.8678	5.1741	1.7515		6.5026	5.6168	5.3342	2.4905	2.5111	3.0646
H11	3.4295	4.5459	2.1678	5.9451	1.0894	6.3256	2.4906	2.4905	6.5047	6.5026		1.7685	1.7685	7.4149	6.0734	6.0758
H12	2.7582	3.6163	2.1681	4.8501	1.0886	5.0020	3.0646	2.5111	5.3386	5.6168	1.7685		1.7621	6.0734	4.8796	4.5547
H13	2.7585	3.6163	2.1681	4.8504	1.0886	5.0049	2.5111	3.0646	5.6195	5.3342	1.7685	1.7621		6.0758	4.5547	4.8877
H14	4.5459	3.4295	5.9451	2.1678	6.3256	1.0894	6.5047	6.5026	2.4906	2.4905	7.4149	6.0734	6.0758		1.7685	1.7685
H15	3.6163	2.7582	4.8501	2.1681	5.0020	1.0886	5.3386	5.6168	3.0646	2.5111	6.0734	4.8796	4.5547	1.7685		1.7621
H16	3.6163	2.7585	4.8504	2.1681	5.0049	1.0886	5.6195	5.3342	2.5111	3.0646	6.0758	4.5547	4.8877	1.7685	1.7621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.621	C1	C3	C5	112.491
C1	C3	H7	108.972	C1	C3	H8	108.952
C2	C1	C3	178.621	C2	C4	C6	112.491
C2	C4	H9	108.972	C2	C4	H10	108.952
C3	C5	H11	110.468	C3	C5	H12	110.539
C3	C5	H13	110.541	C4	C6	H14	110.468
C4	C6	H15	110.539	C4	C6	H16	110.541
C5	C3	H7	109.725	C5	C3	H8	109.725
C6	C4	H9	109.725	C6	C4	H10	109.725
H7	C3	H8	106.809	H9	C4	H10	106.809
H11	C5	H12	108.578	H11	C5	H13	108.579
H12	C5	H13	108.062	H14	C6	H15	108.578
H14	C6	H16	108.579	H15	C6	H15	0.000

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

using model chemistry: MP3=FULL/TZVP

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/TZVP

States and conformations

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