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	hartrees
Energy at 0K	-234.014252
Energy at 298.15K
HF Energy	-233.006978
Nuclear repulsion energy	207.200173

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3177	3010	0.00
2	A	3169	3003	6.95
3	A	3120	2956	0.00
4	A	3089	2927	17.97
5	A	3084	2922	26.98
6	A	2381	2255	0.01
7	A	1537	1456	1.29
8	A	1526	1446	0.00
9	A	1516	1436	2.60
10	A	1441	1365	2.51
11	A	1380	1308	0.00
12	A	1309	1241	0.00
13	A	1114	1056	0.00
14	A	1112	1054	1.27
15	A	1016	962	0.00
16	A	792	751	0.00
17	A	699	663	0.08
18	A	427	404	5.45
19	A	371	352	0.00
20	A	230	217	0.00
21	A	89	84	1.31
22	A	6i	6i	0.00
23	B	3177	3010	44.58
24	B	3169	3002	48.77
25	B	3120	2956	14.84
26	B	3089	2926	23.07
27	B	3084	2922	19.47
28	B	1537	1456	1.25
29	B	1527	1447	9.49
30	B	1514	1434	1.76
31	B	1441	1365	0.06
32	B	1384	1311	38.31
33	B	1313	1244	0.01
34	B	1178	1116	0.32
35	B	1133	1073	1.03
36	B	1099	1042	4.08
37	B	947	897	0.18
38	B	796	754	2.76
39	B	547	518	0.40
40	B	290	275	3.20
41	B	212	201	0.15
42	B	158	150	3.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.604	-0.579
C2	-0.000	-0.604	-0.579
C3	0.000	2.072	-0.553
C4	-0.000	-2.072	-0.553
C5	-0.000	2.627	0.878
C6	0.000	-2.627	0.878
H7	0.877	2.443	-1.093
H8	-0.876	2.443	-1.094
H9	-0.877	-2.443	-1.093
H10	0.876	-2.443	-1.094
H11	-0.000	3.720	0.866
H12	-0.884	2.288	1.423
H13	0.883	2.288	1.423
H14	0.000	-3.720	0.866
H15	0.884	-2.288	1.423
H16	-0.883	-2.288	1.423

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2077	1.4680	2.6755	2.4940	3.5448	2.1009	2.1009	3.2114	3.2114	3.4350	2.7619	2.7620	4.5590	3.6269	3.6272
C2	1.2077		2.6755	1.4680	3.5448	2.4940	3.2114	3.2114	2.1009	2.1009	4.5590	3.6269	3.6272	3.4350	2.7619	2.7620
C3	1.4680	2.6755		4.1432	1.5354	4.9121	1.0947	1.0947	4.6302	4.6301	2.1748	2.1754	2.1754	5.9628	4.8675	4.8678
C4	2.6755	1.4680	4.1432		4.9121	1.5354	4.6302	4.6301	1.0947	1.0947	5.9628	4.8675	4.8678	2.1748	2.1754	2.1754
C5	2.4940	3.5448	1.5354	4.9121		5.2548	2.1659	2.1659	5.5100	5.5102	1.0927	1.0919	1.0919	6.3474	5.0241	5.0241
C6	3.5448	2.4940	4.9121	1.5354	5.2548		5.5100	5.5102	2.1659	2.1659	6.3474	5.0241	5.0241	1.0927	1.0919	1.0919
H7	2.1009	3.2114	1.0947	4.6302	2.1659	5.5100		1.7531	5.1903	4.8851	2.4979	3.0750	2.5215	6.5256	5.3584	5.6403
H8	2.1009	3.2114	1.0947	4.6301	2.1659	5.5102	1.7531		4.8851	5.1900	2.4978	2.5216	3.0750	6.5258	5.6403	5.3589
H9	3.2114	2.1009	4.6302	1.0947	5.5100	2.1659	5.1903	4.8851		1.7531	6.5256	5.3584	5.6403	2.4979	3.0750	2.5215
H10	3.2114	2.1009	4.6301	1.0947	5.5102	2.1659	4.8851	5.1900	1.7531		6.5258	5.6403	5.3589	2.4978	2.5216	3.0750
H11	3.4350	4.5590	2.1748	5.9628	1.0927	6.3474	2.4979	2.4978	6.5256	6.5258		1.7723	1.7723	7.4400	6.0984	6.0984
H12	2.7619	3.6269	2.1754	4.8675	1.0919	5.0241	3.0750	2.5216	5.3584	5.6403	1.7723		1.7668	6.0984	4.9058	4.5766
H13	2.7620	3.6272	2.1754	4.8678	1.0919	5.0241	2.5215	3.0750	5.6403	5.3589	1.7723	1.7668		6.0984	4.5766	4.9057
H14	4.5590	3.4350	5.9628	2.1748	6.3474	1.0927	6.5256	6.5258	2.4979	2.4978	7.4400	6.0984	6.0984		1.7723	1.7723
H15	3.6269	2.7619	4.8675	2.1754	5.0241	1.0919	5.3584	5.6403	3.0750	2.5216	6.0984	4.9058	4.5766	1.7723		1.7668
H16	3.6272	2.7620	4.8678	2.1754	5.0241	1.0919	5.6403	5.3589	2.5215	3.0750	6.0984	4.5766	4.9057	1.7723	1.7668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.964	C1	C3	C5	112.259
C1	C3	H7	109.264	C1	C3	H8	109.263
C2	C1	C3	178.964	C2	C4	C6	112.259
C2	C4	H9	109.264	C2	C4	H10	109.263
C3	C5	H11	110.563	C3	C5	H12	110.655
C3	C5	H13	110.657	C4	C6	H14	110.563
C4	C6	H15	110.655	C4	C6	H16	110.657
C5	C3	H7	109.740	C5	C3	H8	109.740
C6	C4	H9	109.740	C6	C4	H10	109.740
H7	C3	H8	106.401	H9	C4	H10	106.401
H11	C5	H12	108.438	H11	C5	H13	108.438
H12	C5	H13	108.003	H14	C6	H15	108.438
H14	C6	H16	108.438	H15	C6	H15	0.000

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

using model chemistry: QCISD/6-31G(2df,p)

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: QCISD/6-31G(2df,p)

States and conformations

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