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	hartrees
Energy at 0K	-233.800574
Energy at 298.15K
HF Energy	-232.976601
Nuclear repulsion energy	206.607548

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3172	3002	0.00
2	A	3164	2995	9.75
3	A	3108	2942	0.00
4	A	3084	2919	24.30
5	A	3071	2907	28.40
6	A	2392	2264	0.00
7	A	1558	1475	1.98
8	A	1547	1465	0.00
9	A	1541	1459	2.70
10	A	1467	1388	3.84
11	A	1400	1326	0.10
12	A	1321	1251	0.00
13	A	1127	1066	1.08
14	A	1124	1064	0.00
15	A	1030	975	0.00
16	A	802	759	0.00
17	A	707	670	0.16
18	A	431	408	5.88
19	A	352	334	0.00
20	A	219	207	0.00
21	A	89	84	1.37
22	A	10i	10i	0.00
23	B	3172	3002	54.02
24	B	3163	2994	54.32
25	B	3108	2942	22.50
26	B	3084	2919	23.55
27	B	3071	2907	23.89
28	B	1557	1474	2.65
29	B	1548	1465	11.39
30	B	1540	1457	1.43
31	B	1466	1387	0.95
32	B	1404	1329	37.37
33	B	1325	1254	0.11
34	B	1190	1126	0.94
35	B	1146	1085	0.65
36	B	1114	1055	4.96
37	B	957	906	0.13
38	B	808	765	3.38
39	B	525	497	0.69
40	B	296	281	3.16
41	B	193	182	0.12
42	B	156	147	3.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.606	-0.573
C2	-0.000	-0.606	-0.573
C3	-0.000	2.078	-0.551
C4	0.000	-2.078	-0.551
C5	-0.000	2.647	0.874
C6	0.000	-2.647	0.874
H7	0.878	2.447	-1.098
H8	-0.880	2.446	-1.097
H9	-0.878	-2.447	-1.098
H10	0.880	-2.446	-1.097
H11	-0.001	3.743	0.850
H12	-0.886	2.312	1.423
H13	0.887	2.313	1.423
H14	0.001	-3.743	0.850
H15	0.886	-2.312	1.423
H16	-0.887	-2.313	1.423

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2120	1.4724	2.6843	2.5015	3.5600	2.1061	2.1062	3.2200	3.2195	3.4448	2.7714	2.7714	4.5760	3.6446	3.6453
C2	1.2120		2.6843	1.4724	3.5600	2.5015	3.2200	3.2195	2.1061	2.1062	4.5760	3.6446	3.6453	3.4448	2.7714	2.7714
C3	1.4724	2.6843		4.1565	1.5342	4.9353	1.0985	1.0985	4.6420	4.6416	2.1762	2.1768	2.1767	5.9876	4.8946	4.8951
C4	2.6843	1.4724	4.1565		4.9353	1.5342	4.6420	4.6416	1.0985	1.0985	5.9876	4.8946	4.8951	2.1762	2.1768	2.1767
C5	2.5015	3.5600	1.5342	4.9353		5.2937	2.1676	2.1676	5.5323	5.5317	1.0964	1.0953	1.0953	6.3900	5.0671	5.0680
C6	3.5600	2.5015	4.9353	1.5342	5.2937		5.5323	5.5317	2.1676	2.1676	6.3900	5.0671	5.0680	1.0964	1.0953	1.0953
H7	2.1061	3.2200	1.0985	4.6420	2.1676	5.5323		1.7578	5.1998	4.8934	2.4995	3.0803	2.5241	6.5485	5.3854	5.6678
H8	2.1062	3.2195	1.0985	4.6416	2.1676	5.5317	1.7578		4.8934	5.1993	2.4994	2.5243	3.0803	6.5480	5.6667	5.3851
H9	3.2200	2.1061	4.6420	1.0985	5.5323	2.1676	5.1998	4.8934		1.7578	6.5485	5.3854	5.6678	2.4995	3.0803	2.5241
H10	3.2195	2.1062	4.6416	1.0985	5.5317	2.1676	4.8934	5.1993	1.7578		6.5480	5.6667	5.3851	2.4994	2.5243	3.0803
H11	3.4448	4.5760	2.1762	5.9876	1.0964	6.3900	2.4995	2.4994	6.5485	6.5480		1.7780	1.7780	7.4861	6.1462	6.1469
H12	2.7714	3.6446	2.1768	4.8946	1.0953	5.0671	3.0803	2.5243	5.3854	5.6667	1.7780		1.7731	6.1462	4.9516	4.6245
H13	2.7714	3.6453	2.1767	4.8951	1.0953	5.0680	2.5241	3.0803	5.6678	5.3851	1.7780	1.7731		6.1469	4.6245	4.9538
H14	4.5760	3.4448	5.9876	2.1762	6.3900	1.0964	6.5485	6.5480	2.4995	2.4994	7.4861	6.1462	6.1469		1.7780	1.7780
H15	3.6446	2.7714	4.8946	2.1768	5.0671	1.0953	5.3854	5.6667	3.0803	2.5243	6.1462	4.9516	4.6245	1.7780		1.7731
H16	3.6453	2.7714	4.8951	2.1767	5.0680	1.0953	5.6678	5.3851	2.5241	3.0803	6.1469	4.6245	4.9538	1.7780	1.7731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.155	C1	C3	C5	112.598
C1	C3	H7	109.148	C1	C3	H8	109.157
C2	C1	C3	179.155	C2	C4	C6	112.598
C2	C4	H9	109.148	C2	C4	H10	109.157
C3	C5	H11	110.530	C3	C5	H12	110.645
C3	C5	H13	110.641	C4	C6	H14	110.530
C4	C6	H15	110.645	C4	C6	H16	110.641
C5	C3	H7	109.732	C5	C3	H8	109.733
C6	C4	H9	109.732	C6	C4	H10	109.733
H7	C3	H8	106.271	H9	C4	H10	106.271
H11	C5	H12	108.432	H11	C5	H13	108.432
H12	C5	H13	108.077	H14	C6	H15	108.432
H14	C6	H16	108.432	H15	C6	H15	0.000

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

using model chemistry: CCD/6-31G*

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/6-31G*

States and conformations

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