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	hartrees
Energy at 0K	-233.892308
Energy at 298.15K
HF Energy	-232.997839
Nuclear repulsion energy	206.724452

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3204	3020	0.00
2	A	3196	3012	10.05
3	A	3149	2967	0.00
4	A	3112	2932	14.81
5	A	3109	2929	45.33
6	A	2377	2240	0.00
7	A	1554	1464	1.32
8	A	1541	1453	0.00
9	A	1537	1448	2.64
10	A	1465	1381	3.53
11	A	1401	1321	0.07
12	A	1317	1241	0.00
13	A	1127	1062	1.67
14	A	1124	1059	0.00
15	A	1027	967	0.08
16	A	801	754	0.00
17	A	705	665	0.28
18	A	430	405	8.15
19	A	324	305	0.00
20	A	200	188	0.00
21	A	89	84	2.13
22	A	25i	24i	0.00
23	B	3205	3020	62.27
24	B	3196	3011	65.02
25	B	3149	2967	17.34
26	B	3111	2932	41.85
27	B	3109	2930	17.35
28	B	1553	1464	3.14
29	B	1543	1454	11.90
30	B	1535	1446	1.52
31	B	1465	1380	0.57
32	B	1405	1324	34.56
33	B	1322	1245	0.01
34	B	1185	1117	0.67
35	B	1146	1080	0.78
36	B	1114	1049	2.32
37	B	954	899	0.00
38	B	806	760	1.00
39	B	526	496	0.45
40	B	292	275	3.96
41	B	194	183	0.03
42	B	154	145	5.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.607	-0.570
C2	-0.000	-0.607	-0.570
C3	-0.000	2.080	-0.550
C4	0.000	-2.080	-0.550
C5	0.002	2.653	0.872
C6	-0.002	-2.653	0.872
H7	0.875	2.442	-1.095
H8	-0.877	2.442	-1.093
H9	-0.875	-2.442	-1.095
H10	0.877	-2.442	-1.093
H11	0.002	3.744	0.842
H12	-0.880	2.323	1.420
H13	0.886	2.323	1.417
H14	-0.002	-3.744	0.842
H15	0.880	-2.323	1.420
H16	-0.886	-2.323	1.417

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2140	1.4733	2.6873	2.5031	3.5648	2.1000	2.1003	3.2158	3.2156	3.4400	2.7710	2.7708	4.5743	3.6492	3.6494
C2	1.2140		2.6873	1.4733	3.5648	2.5031	3.2158	3.2156	2.1000	2.1003	4.5743	3.6492	3.6494	3.4400	2.7710	2.7708
C3	1.4733	2.6873		4.1604	1.5333	4.9425	1.0927	1.0928	4.6386	4.6385	2.1697	2.1717	2.1717	5.9882	4.9033	4.9033
C4	2.6873	1.4733	4.1604		4.9425	1.5333	4.6386	4.6385	1.0927	1.0928	5.9882	4.9033	4.9033	2.1697	2.1717	2.1717
C5	2.5031	3.5648	1.5333	4.9425		5.3065	2.1625	2.1626	5.5322	5.5307	1.0910	1.0900	1.0900	6.3971	5.0823	5.0839
C6	3.5648	2.5031	4.9425	1.5333	5.3065		5.5322	5.5307	2.1625	2.1626	6.3971	5.0823	5.0839	1.0910	1.0900	1.0900
H7	2.1000	3.2158	1.0927	4.6386	2.1625	5.5322		1.7522	5.1889	4.8846	2.4921	3.0696	2.5156	6.5417	5.3883	5.6676
H8	2.1003	3.2156	1.0928	4.6385	2.1626	5.5307	1.7522		4.8846	5.1899	2.4922	2.5157	3.0697	6.5404	5.6661	5.3856
H9	3.2158	2.1000	4.6386	1.0927	5.5322	2.1625	5.1889	4.8846		1.7522	6.5417	5.3883	5.6676	2.4921	3.0696	2.5156
H10	3.2156	2.1003	4.6385	1.0928	5.5307	2.1626	4.8846	5.1899	1.7522		6.5404	5.6661	5.3856	2.4922	2.5157	3.0697
H11	3.4400	4.5743	2.1697	5.9882	1.0910	6.3971	2.4921	2.4922	6.5417	6.5404		1.7696	1.7696	7.4876	6.1567	6.1581
H12	2.7710	3.6492	2.1717	4.9033	1.0900	5.0823	3.0696	2.5157	5.3883	5.6661	1.7696		1.7658	6.1567	4.9673	4.6453
H13	2.7708	3.6494	2.1717	4.9033	1.0900	5.0839	2.5156	3.0697	5.6676	5.3856	1.7696	1.7658		6.1581	4.6453	4.9719
H14	4.5743	3.4400	5.9882	2.1697	6.3971	1.0910	6.5417	6.5404	2.4921	2.4922	7.4876	6.1567	6.1581		1.7696	1.7696
H15	3.6492	2.7710	4.9033	2.1717	5.0823	1.0900	5.3883	5.6661	3.0696	2.5157	6.1567	4.9673	4.6453	1.7696		1.7658
H16	3.6494	2.7708	4.9033	2.1717	5.0839	1.0900	5.6676	5.3856	2.5156	3.0697	6.1581	4.6453	4.9719	1.7696	1.7658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.244	C1	C3	C5	112.700
C1	C3	H7	108.944	C1	C3	H8	108.960
C2	C1	C3	179.244	C2	C4	C6	112.700
C2	C4	H9	108.944	C2	C4	H10	108.960
C3	C5	H11	110.397	C3	C5	H12	110.618
C3	C5	H13	110.618	C4	C6	H14	110.397
C4	C6	H15	110.618	C4	C6	H16	110.618
C5	C3	H7	109.726	C5	C3	H8	109.732
C6	C4	H9	109.726	C6	C4	H10	109.732
H7	C3	H8	106.589	H9	C4	H10	106.589
H11	C5	H12	108.466	H11	C5	H13	108.466
H12	C5	H13	108.199	H14	C6	H15	108.466
H14	C6	H16	108.466	H15	C6	H15	0.000

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

using model chemistry: CCD/6-31+G**

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/6-31+G**

States and conformations

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