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	hartrees
Energy at 0K	-233.972935
Energy at 298.15K
HF Energy	-233.054304
Nuclear repulsion energy	207.420434

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	2999	0.00
2	A	3157	2993	9.22
3	A	3114	2953	0.00
4	A	3079	2919	9.75
5	A	3077	2917	47.45
6	A	2382	2259	0.00
7	A	1533	1453	1.57
8	A	1524	1445	0.00
9	A	1516	1437	3.25
10	A	1450	1375	3.09
11	A	1394	1322	0.07
12	A	1310	1242	0.00
13	A	1120	1062	0.00
14	A	1119	1061	2.02
15	A	1015	962	0.07
16	A	800	758	0.00
17	A	701	665	0.28
18	A	430	408	7.87
19	A	299	283	0.00
20	A	184	174	0.00
21	A	85	81	1.88
22	A	22i	21i	0.00
23	B	3163	2999	64.76
24	B	3157	2992	66.84
25	B	3114	2952	14.87
26	B	3079	2919	32.51
27	B	3077	2917	20.57
28	B	1532	1452	2.16
29	B	1525	1446	11.30
30	B	1514	1435	1.59
31	B	1449	1373	0.44
32	B	1396	1324	32.69
33	B	1314	1246	0.10
34	B	1179	1118	0.60
35	B	1141	1082	1.19
36	B	1103	1045	2.39
37	B	946	897	0.01
38	B	807	765	0.83
39	B	507	481	0.15
40	B	290	275	3.41
41	B	163	154	0.09
42	B	147	140	5.42

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.603	-0.585
C2	0.000	-0.603	-0.585
C3	0.000	2.071	-0.550
C4	-0.000	-2.071	-0.550
C5	0.002	2.623	0.879
C6	-0.002	-2.623	0.879
H7	0.877	2.439	-1.089
H8	-0.878	2.439	-1.087
H9	-0.877	-2.439	-1.089
H10	0.878	-2.439	-1.087
H11	0.002	3.714	0.867
H12	-0.880	2.282	1.423
H13	0.885	2.282	1.421
H14	-0.002	-3.714	0.867
H15	0.880	-2.282	1.423
H16	-0.885	-2.282	1.421

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2051	1.4685	2.6734	2.4952	3.5423	2.0967	2.0965	3.2053	3.2054	3.4339	2.7616	2.7618	4.5546	3.6232	3.6233
C2	1.2051		2.6734	1.4685	3.5423	2.4952	3.2053	3.2054	2.0967	2.0965	4.5546	3.6232	3.6233	3.4339	2.7616	2.7618
C3	1.4685	2.6734		4.1413	1.5325	4.9065	1.0930	1.0930	4.6256	4.6256	2.1704	2.1708	2.1707	5.9561	4.8595	4.8597
C4	2.6734	1.4685	4.1413		4.9065	1.5325	4.6256	4.6256	1.0930	1.0930	5.9561	4.8595	4.8597	2.1704	2.1708	2.1707
C5	2.4952	3.5423	1.5325	4.9065		5.2460	2.1620	2.1619	5.5019	5.5008	1.0915	1.0907	1.0907	6.3375	5.0128	5.0143
C6	3.5423	2.4952	4.9065	1.5325	5.2460		5.5019	5.5008	2.1620	2.1619	6.3375	5.0128	5.0143	1.0915	1.0907	1.0907
H7	2.0967	3.2053	1.0930	4.6256	2.1620	5.5019		1.7545	5.1836	4.8781	2.4938	3.0695	2.5146	6.5164	5.3479	5.6299
H8	2.0965	3.2054	1.0930	4.6256	2.1619	5.5008	1.7545		4.8781	5.1845	2.4935	2.5147	3.0693	6.5155	5.6286	5.3461
H9	3.2053	2.0967	4.6256	1.0930	5.5019	2.1620	5.1836	4.8781		1.7545	6.5164	5.3479	5.6299	2.4938	3.0695	2.5146
H10	3.2054	2.0965	4.6256	1.0930	5.5008	2.1619	4.8781	5.1845	1.7545		6.5155	5.6286	5.3461	2.4935	2.5147	3.0693
H11	3.4339	4.5546	2.1704	5.9561	1.0915	6.3375	2.4938	2.4935	6.5164	6.5155		1.7715	1.7715	7.4289	6.0861	6.0873
H12	2.7616	3.6232	2.1708	4.8595	1.0907	5.0128	3.0695	2.5147	5.3479	5.6286	1.7715		1.7656	6.0861	4.8922	4.5646
H13	2.7618	3.6233	2.1707	4.8597	1.0907	5.0143	2.5146	3.0693	5.6299	5.3461	1.7715	1.7656		6.0873	4.5646	4.8962
H14	4.5546	3.4339	5.9561	2.1704	6.3375	1.0915	6.5164	6.5155	2.4938	2.4935	7.4289	6.0861	6.0873		1.7715	1.7715
H15	3.6232	2.7616	4.8595	2.1708	5.0128	1.0907	5.3479	5.6286	3.0695	2.5147	6.0861	4.8922	4.5646	1.7715		1.7656
H16	3.6233	2.7618	4.8597	2.1707	5.0143	1.0907	5.6299	5.3461	2.5146	3.0693	6.0873	4.5646	4.8962	1.7715	1.7656

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.647	C1	C3	C5	112.479
C1	C3	H7	108.994	C1	C3	H8	108.983
C2	C1	C3	178.647	C2	C4	C6	112.479
C2	C4	H9	108.994	C2	C4	H10	108.983
C3	C5	H11	110.477	C3	C5	H12	110.566
C3	C5	H13	110.559	C4	C6	H14	110.477
C4	C6	H15	110.566	C4	C6	H16	110.559
C5	C3	H7	109.730	C5	C3	H8	109.723
C6	C4	H9	109.730	C6	C4	H10	109.723
H7	C3	H8	106.762	H9	C4	H10	106.762
H11	C5	H12	108.540	H11	C5	H13	108.542
H12	C5	H13	108.081	H14	C6	H15	108.540
H14	C6	H16	108.542	H15	C6	H15	0.000

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

using model chemistry: CCD/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: CCD/TZVP

States and conformations

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