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	hartrees
Energy at 0K	-234.157754
Energy at 298.15K	-234.166950
HF Energy	-233.059574
Nuclear repulsion energy	208.553337

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	3019	0.00
2	A	3175	3014	5.04
3	A	3118	2960	0.00
4	A	3099	2942	29.05
5	A	3087	2931	16.00
6	A	2299	2182	0.02
7	A	1532	1455	1.03
8	A	1524	1447	0.00
9	A	1501	1425	5.01
10	A	1420	1348	5.26
11	A	1362	1293	0.12
12	A	1307	1240	0.00
13	A	1110	1054	0.00
14	A	1109	1053	1.06
15	A	1019	968	0.05
16	A	793	753	0.00
17	A	705	669	0.07
18	A	429	407	6.56
19	A	393	373	0.00
20	A	242	230	0.00
21	A	89	85	1.68
22	A	9	8	0.00
23	B	3180	3019	37.62
24	B	3175	3014	45.78
25	B	3118	2960	10.53
26	B	3098	2942	17.57
27	B	3087	2931	28.51
28	B	1532	1454	3.61
29	B	1525	1447	14.16
30	B	1498	1422	0.63
31	B	1420	1348	0.09
32	B	1371	1301	27.87
33	B	1309	1243	0.00
34	B	1185	1125	0.14
35	B	1124	1068	0.91
36	B	1099	1043	4.46
37	B	952	904	0.81
38	B	795	755	2.69
39	B	550	522	0.35
40	B	307	292	3.61
41	B	208	198	0.10
42	B	162	154	4.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.607	-0.580
C2	-0.000	-0.607	-0.580
C3	0.000	2.060	-0.549
C4	-0.000	-2.060	-0.549
C5	-0.001	2.604	0.874
C6	0.001	-2.604	0.874
H7	0.872	2.430	-1.083
H8	-0.871	2.430	-1.084
H9	-0.872	-2.430	-1.083
H10	0.871	-2.430	-1.084
H11	-0.001	3.690	0.870
H12	-0.878	2.261	1.411
H13	0.877	2.261	1.412
H14	0.001	-3.690	0.870
H15	0.878	-2.261	1.411
H16	-0.877	-2.261	1.412

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2134	1.4535	2.6667	2.4709	3.5250	2.0832	2.0832	3.1996	3.1996	3.4067	2.7335	2.7335	4.5342	3.5998	3.5999
C2	1.2134		2.6667	1.4535	3.5250	2.4709	3.1996	3.1996	2.0832	2.0832	4.5342	3.5998	3.5999	3.4067	2.7335	2.7335
C3	1.4535	2.6667		4.1196	1.5238	4.8764	1.0878	1.0878	4.6052	4.6052	2.1605	2.1570	2.1570	5.9218	4.8250	4.8251
C4	2.6667	1.4535	4.1196		4.8764	1.5238	4.6052	4.6052	1.0878	1.0878	5.9218	4.8250	4.8251	2.1605	2.1570	2.1570
C5	2.4709	3.5250	1.5238	4.8764		5.2085	2.1505	2.1505	5.4717	5.4722	1.0853	1.0846	1.0846	6.2938	4.9730	4.9726
C6	3.5250	2.4709	4.8764	1.5238	5.2085		5.4717	5.4722	2.1505	2.1505	6.2938	4.9730	4.9726	1.0853	1.0846	1.0846
H7	2.0832	3.1996	1.0878	4.6052	2.1505	5.4717		1.7433	5.1641	4.8608	2.4821	3.0519	2.5008	6.4828	5.3132	5.5940
H8	2.0832	3.1996	1.0878	4.6052	2.1505	5.4722	1.7433		4.8608	5.1638	2.4821	2.5009	3.0519	6.4832	5.5943	5.3140
H9	3.1996	2.0832	4.6052	1.0878	5.4717	2.1505	5.1641	4.8608		1.7433	6.4828	5.3132	5.5940	2.4821	3.0519	2.5008
H10	3.1996	2.0832	4.6052	1.0878	5.4722	2.1505	4.8608	5.1638	1.7433		6.4832	5.5943	5.3140	2.4821	2.5009	3.0519
H11	3.4067	4.5342	2.1605	5.9218	1.0853	6.2938	2.4821	2.4821	6.4828	6.4832		1.7620	1.7620	7.3792	6.0394	6.0391
H12	2.7335	3.5998	2.1570	4.8250	1.0846	4.9730	3.0519	2.5009	5.3132	5.5943	1.7620		1.7552	6.0394	4.8512	4.5219
H13	2.7335	3.5999	2.1570	4.8251	1.0846	4.9726	2.5008	3.0519	5.5940	5.3140	1.7620	1.7552		6.0391	4.5219	4.8501
H14	4.5342	3.4067	5.9218	2.1605	6.2938	1.0853	6.4828	6.4832	2.4821	2.4821	7.3792	6.0394	6.0391		1.7620	1.7620
H15	3.5998	2.7335	4.8250	2.1570	4.9730	1.0846	5.3132	5.5943	3.0519	2.5009	6.0394	4.8512	4.5219	1.7620		1.7552
H16	3.5999	2.7335	4.8251	2.1570	4.9726	1.0846	5.5940	5.3140	2.5008	3.0519	6.0391	4.5219	4.8501	1.7620	1.7552

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.773	C1	C3	C5	112.161
C1	C3	H7	109.274	C1	C3	H8	109.274
C2	C1	C3	178.773	C2	C4	C6	112.161
C2	C4	H9	109.274	C2	C4	H10	109.274
C3	C5	H11	110.677	C3	C5	H12	110.442
C3	C5	H13	110.442	C4	C6	H14	110.677
C4	C6	H15	110.442	C4	C6	H16	110.442
C5	C3	H7	109.730	C5	C3	H8	109.732
C6	C4	H9	109.730	C6	C4	H10	109.732
H7	C3	H8	106.507	H9	C4	H10	106.507
H11	C5	H12	108.587	H11	C5	H13	108.586
H12	C5	H13	108.030	H14	C6	H15	108.587
H14	C6	H16	108.586	H15	C6	H15	0.000

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

using model chemistry: MP2=FULL/cc-pVTZ

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: MP2=FULL/cc-pVTZ

States and conformations

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