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	hartrees
Energy at 0K	-234.489031
Energy at 298.15K
HF Energy	-234.132551
Nuclear repulsion energy	207.759240

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3138	3000	0.00
2	A	3132	2994	8.98
3	A	3075	2939	0.00
4	A	3064	2928	29.73
5	A	3049	2914	24.76
6	A	2323	2221	0.01
7	A	1523	1456	1.36
8	A	1512	1445	0.00
9	A	1497	1431	4.41
10	A	1422	1359	3.96
11	A	1363	1303	0.00
12	A	1301	1243	0.00
13	A	1110	1061	0.00
14	A	1101	1052	1.39
15	A	1001	957	0.13
16	A	794	759	0.00
17	A	697	666	0.12
18	A	426	408	6.70
19	A	399	381	0.00
20	A	231	221	0.00
21	A	89	85	1.77
22	A	16i	15i	0.00
23	B	3138	3000	53.08
24	B	3132	2993	58.15
25	B	3074	2938	15.52
26	B	3063	2928	28.25
27	B	3049	2915	29.00
28	B	1522	1455	3.02
29	B	1513	1446	13.21
30	B	1495	1429	1.11
31	B	1422	1359	0.02
32	B	1366	1306	33.91
33	B	1304	1246	0.00
34	B	1171	1119	0.00
35	B	1125	1075	0.93
36	B	1087	1039	3.72
37	B	935	894	0.47
38	B	795	760	2.66
39	B	559	535	0.41
40	B	290	277	4.07
41	B	216	207	0.11
42	B	157	150	4.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.603	-0.570
C2	-0.000	-0.603	-0.570
C3	0.000	2.062	-0.549
C4	-0.000	-2.062	-0.549
C5	-0.001	2.636	0.870
C6	0.001	-2.636	0.870
H7	0.873	2.429	-1.091
H8	-0.872	2.429	-1.092
H9	-0.873	-2.429	-1.091
H10	0.872	-2.429	-1.092
H11	-0.001	3.724	0.842
H12	-0.881	2.306	1.417
H13	0.878	2.307	1.419
H14	0.001	-3.724	0.842
H15	0.881	-2.306	1.417
H16	-0.878	-2.307	1.419

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2069	1.4592	2.6660	2.4916	3.5456	2.0891	2.0891	3.1980	3.1979	3.4253	2.7617	2.7618	4.5521	3.6323	3.6326
C2	1.2069		2.6660	1.4592	3.5456	2.4916	3.1980	3.1979	2.0891	2.0891	4.5521	3.6323	3.6326	3.4253	2.7617	2.7618
C3	1.4592	2.6660		4.1249	1.5310	4.9084	1.0907	1.0907	4.6072	4.6072	2.1670	2.1685	2.1685	5.9513	4.8712	4.8715
C4	2.6660	1.4592	4.1249		4.9084	1.5310	4.6072	4.6072	1.0907	1.0907	5.9513	4.8712	4.8715	2.1670	2.1685	2.1685
C5	2.4916	3.5456	1.5310	4.9084		5.2723	2.1572	2.1572	5.5008	5.5016	1.0881	1.0872	1.0872	6.3602	5.0503	5.0497
C6	3.5456	2.4916	4.9084	1.5310	5.2723		5.5008	5.5016	2.1572	2.1572	6.3602	5.0503	5.0497	1.0881	1.0872	1.0872
H7	2.0891	3.1980	1.0907	4.6072	2.1572	5.5008		1.7450	5.1617	4.8575	2.4855	3.0630	2.5124	6.5078	5.3582	5.6379
H8	2.0891	3.1979	1.0907	4.6072	2.1572	5.5016	1.7450		4.8575	5.1610	2.4855	2.5125	3.0630	6.5084	5.6384	5.3598
H9	3.1980	2.0891	4.6072	1.0907	5.5008	2.1572	5.1617	4.8575		1.7450	6.5078	5.3582	5.6379	2.4855	3.0630	2.5124
H10	3.1979	2.0891	4.6072	1.0907	5.5016	2.1572	4.8575	5.1610	1.7450		6.5084	5.6384	5.3598	2.4855	2.5125	3.0630
H11	3.4253	4.5521	2.1670	5.9513	1.0881	6.3602	2.4855	2.4855	6.5078	6.5084		1.7648	1.7648	7.4479	6.1216	6.1211
H12	2.7617	3.6323	2.1685	4.8712	1.0872	5.0503	3.0630	2.5125	5.3582	5.6384	1.7648		1.7590	6.1216	4.9378	4.6129
H13	2.7618	3.6326	2.1685	4.8715	1.0872	5.0497	2.5124	3.0630	5.6379	5.3598	1.7648	1.7590		6.1211	4.6129	4.9359
H14	4.5521	3.4253	5.9513	2.1670	6.3602	1.0881	6.5078	6.5084	2.4855	2.4855	7.4479	6.1216	6.1211		1.7648	1.7648
H15	3.6323	2.7617	4.8712	2.1685	5.0503	1.0872	5.3582	5.6384	3.0630	2.5125	6.1216	4.9378	4.6129	1.7648		1.7590
H16	3.6326	2.7618	4.8715	2.1685	5.0497	1.0872	5.6379	5.3598	2.5124	3.0630	6.1211	4.6129	4.9359	1.7648	1.7590

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.161	C1	C3	C5	112.846
C1	C3	H7	109.178	C1	C3	H8	109.177
C2	C1	C3	179.161	C2	C4	C6	112.846
C2	C4	H9	109.178	C2	C4	H10	109.177
C3	C5	H11	110.517	C3	C5	H12	110.688
C3	C5	H13	110.688	C4	C6	H14	110.517
C4	C6	H15	110.688	C4	C6	H16	110.688
C5	C3	H7	109.587	C5	C3	H8	109.588
C6	C4	H9	109.587	C6	C4	H10	109.588
H7	C3	H8	106.249	H9	C4	H10	106.249
H11	C5	H12	108.438	H11	C5	H13	108.438
H12	C5	H13	107.986	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: B2PLYP=FULL/cc-pVTZ

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/cc-pVTZ

States and conformations

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