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	hartrees
Energy at 0K	-232.956159
Energy at 298.15K
HF Energy	-232.769154
Nuclear repulsion energy	206.298088

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3164	3164	0.00
2	A	3152	3152	10.33
3	A	3101	3101	0.00
4	A	3084	3084	20.11
5	A	3070	3070	23.84
6	A	2340	2340	0.08
7	A	1591	1591	1.33
8	A	1583	1583	0.00
9	A	1563	1563	5.49
10	A	1478	1478	6.77
11	A	1396	1396	0.51
12	A	1350	1350	0.00
13	A	1155	1155	0.00
14	A	1131	1131	0.34
15	A	978	978	0.40
16	A	817	817	0.00
17	A	687	687	0.25
18	A	437	437	6.08
19	A	421	421	0.00
20	A	233	233	0.00
21	A	88	88	1.79
22	A	17i	17i	0.00
23	B	3164	3164	49.35
24	B	3151	3151	49.14
25	B	3101	3101	16.11
26	B	3083	3083	26.93
27	B	3070	3070	17.05
28	B	1589	1589	4.79
29	B	1583	1583	12.93
30	B	1561	1561	0.43
31	B	1478	1478	0.01
32	B	1387	1387	28.08
33	B	1354	1354	0.56
34	B	1172	1172	13.19
35	B	1168	1168	0.98
36	B	1088	1088	2.25
37	B	922	922	0.11
38	B	820	820	6.99
39	B	577	577	1.47
40	B	293	293	3.88
41	B	222	222	0.22
42	B	156	156	4.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.607	-0.583
C2	-0.000	-0.607	-0.583
C3	0.000	2.079	-0.561
C4	-0.000	-2.079	-0.561
C5	-0.001	2.637	0.888
C6	0.001	-2.637	0.888
H7	0.883	2.453	-1.093
H8	-0.882	2.453	-1.094
H9	-0.883	-2.453	-1.093
H10	0.882	-2.453	-1.094
H11	-0.001	3.730	0.874
H12	-0.888	2.291	1.423
H13	0.886	2.291	1.424
H14	0.001	-3.730	0.874
H15	0.888	-2.291	1.423
H16	-0.886	-2.291	1.424

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2139	1.4725	2.6863	2.5067	3.5616	2.1087	2.1088	3.2252	3.2253	3.4463	2.7658	2.7657	4.5753	3.6349	3.6347
C2	1.2139		2.6863	1.4725	3.5616	2.5067	3.2252	3.2253	2.1087	2.1088	4.5753	3.6349	3.6347	3.4463	2.7658	2.7657
C3	1.4725	2.6863		4.1586	1.5526	4.9335	1.0962	1.0962	4.6479	4.6480	2.1873	2.1840	2.1840	5.9841	4.8812	4.8810
C4	2.6863	1.4725	4.1586		4.9335	1.5526	4.6479	4.6480	1.0962	1.0962	5.9841	4.8812	4.8810	2.1873	2.1840	2.1840
C5	2.5067	3.5616	1.5526	4.9335		5.2731	2.1768	2.1769	5.5321	5.5328	1.0937	1.0921	1.0921	6.3668	5.0358	5.0350
C6	3.5616	2.5067	4.9335	1.5526	5.2731		5.5321	5.5328	2.1768	2.1769	6.3668	5.0358	5.0350	1.0937	1.0921	1.0921
H7	2.1087	3.2252	1.0962	4.6479	2.1768	5.5321		1.7649	5.2138	4.9058	2.5060	3.0808	2.5221	6.5480	5.3699	5.6539
H8	2.1088	3.2253	1.0962	4.6480	2.1769	5.5328	1.7649		4.9058	5.2135	2.5060	2.5221	3.0809	6.5485	5.6547	5.3708
H9	3.2252	2.1087	4.6479	1.0962	5.5321	2.1768	5.2138	4.9058		1.7649	6.5480	5.3699	5.6539	2.5060	3.0808	2.5221
H10	3.2253	2.1088	4.6480	1.0962	5.5328	2.1769	4.9058	5.2135	1.7649		6.5485	5.6547	5.3708	2.5060	2.5221	3.0809
H11	3.4463	4.5753	2.1873	5.9841	1.0937	6.3668	2.5060	2.5060	6.5480	6.5485		1.7776	1.7776	7.4604	6.1114	6.1107
H12	2.7658	3.6349	2.1840	4.8812	1.0921	5.0358	3.0808	2.5221	5.3699	5.6547	1.7776		1.7739	6.1114	4.9147	4.5822
H13	2.7657	3.6347	2.1840	4.8810	1.0921	5.0350	2.5221	3.0809	5.6539	5.3708	1.7776	1.7739		6.1107	4.5822	4.9125
H14	4.5753	3.4463	5.9841	2.1873	6.3668	1.0937	6.5480	6.5485	2.5060	2.5060	7.4604	6.1114	6.1107		1.7776	1.7776
H15	3.6349	2.7658	4.8812	2.1840	5.0358	1.0921	5.3699	5.6547	3.0808	2.5221	6.1114	4.9147	4.5822	1.7776		1.7739
H16	3.6347	2.7657	4.8810	2.1840	5.0350	1.0921	5.6539	5.3708	2.5221	3.0809	6.1107	4.5822	4.9125	1.7776	1.7739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.142	C1	C3	C5	111.892
C1	C3	H7	109.479	C1	C3	H8	109.486
C2	C1	C3	179.142	C2	C4	C6	111.892
C2	C4	H9	109.479	C2	C4	H10	109.486
C3	C5	H11	110.286	C3	C5	H12	110.122
C3	C5	H13	110.122	C4	C6	H14	110.286
C4	C6	H15	110.122	C4	C6	H16	110.122
C5	C3	H7	109.325	C5	C3	H8	109.326
C6	C4	H9	109.325	C6	C4	H10	109.326
H7	C3	H8	107.217	H9	C4	H10	107.217
H11	C5	H12	108.826	H11	C5	H13	108.827
H12	C5	H13	108.616	H14	C6	H15	108.826
H14	C6	H16	108.827	H15	C6	H15	0.000

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

using model chemistry: B2PLYP=FULL/3-21G*

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: B2PLYP=FULL/3-21G*

States and conformations

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