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	hartrees
Energy at 0K	-234.167308
Energy at 298.15K
HF Energy	-233.980090
Nuclear repulsion energy	205.753904

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3157	3157	0.00
2	A	3148	3148	13.48
3	A	3078	3078	0.00
4	A	3069	3069	29.38
5	A	3047	3047	37.92
6	A	2325	2325	0.01
7	A	1569	1569	1.90
8	A	1559	1559	0.00
9	A	1551	1551	4.21
10	A	1474	1474	4.50
11	A	1403	1403	0.05
12	A	1327	1327	0.00
13	A	1142	1142	0.00
14	A	1128	1128	0.83
15	A	1011	1011	0.27
16	A	819	819	0.00
17	A	696	696	0.24
18	A	431	431	6.39
19	A	355	355	0.00
20	A	218	218	0.00
21	A	87	87	1.66
22	A	6	6	0.00
23	B	3157	3157	69.88
24	B	3148	3148	69.11
25	B	3078	3078	31.49
26	B	3068	3068	32.88
27	B	3047	3047	30.83
28	B	1568	1568	4.50
29	B	1559	1559	13.03
30	B	1550	1550	1.36
31	B	1474	1474	0.01
32	B	1396	1396	36.73
33	B	1331	1331	0.28
34	B	1194	1194	5.70
35	B	1163	1163	0.67
36	B	1103	1103	4.42
37	B	941	941	0.18
38	B	824	824	5.11
39	B	528	528	1.11
40	B	291	291	3.71
41	B	199	199	0.13
42	B	152	152	4.41

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.611	-0.579
C2	0.000	-0.611	-0.579
C3	0.000	2.084	-0.553
C4	-0.000	-2.084	-0.553
C5	0.001	2.664	0.880
C6	-0.001	-2.664	0.880
H7	0.877	2.461	-1.096
H8	-0.878	2.461	-1.095
H9	-0.877	-2.461	-1.096
H10	0.878	-2.461	-1.095
H11	0.000	3.759	0.849
H12	-0.885	2.333	1.431
H13	0.887	2.333	1.430
H14	-0.000	-3.759	0.849
H15	0.885	-2.333	1.431
H16	-0.887	-2.333	1.430

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2226	1.4729	2.6954	2.5181	3.5853	2.1117	2.1117	3.2369	3.2369	3.4562	2.7905	2.7906	4.5974	3.6731	3.6732
C2	1.2226		2.6954	1.4729	3.5853	2.5181	3.2369	3.2369	2.1117	2.1117	4.5974	3.6731	3.6732	3.4562	2.7905	2.7906
C3	1.4729	2.6954		4.1679	1.5459	4.9593	1.0984	1.0984	4.6609	4.6608	2.1844	2.1868	2.1868	6.0085	4.9223	4.9224
C4	2.6954	1.4729	4.1679		4.9593	1.5459	4.6609	4.6608	1.0984	1.0984	6.0085	4.9223	4.9224	2.1844	2.1868	2.1868
C5	2.5181	3.5853	1.5459	4.9593		5.3275	2.1709	2.1709	5.5624	5.5620	1.0952	1.0942	1.0942	6.4224	5.1042	5.1048
C6	3.5853	2.5181	4.9593	1.5459	5.3275		5.5624	5.5620	2.1709	2.1709	6.4224	5.1042	5.1048	1.0952	1.0942	1.0942
H7	2.1117	3.2369	1.0984	4.6609	2.1709	5.5624		1.7551	5.2261	4.9226	2.4970	3.0832	2.5292	6.5758	5.4194	5.6990
H8	2.1117	3.2369	1.0984	4.6608	2.1709	5.5620	1.7551		4.9226	5.2263	2.4970	2.5292	3.0832	6.5755	5.6985	5.4188
H9	3.2369	2.1117	4.6609	1.0984	5.5624	2.1709	5.2261	4.9226		1.7551	6.5758	5.4194	5.6990	2.4970	3.0832	2.5292
H10	3.2369	2.1117	4.6608	1.0984	5.5620	2.1709	4.9226	5.2263	1.7551		6.5755	5.6985	5.4188	2.4970	2.5292	3.0832
H11	3.4562	4.5974	2.1844	6.0085	1.0952	6.4224	2.4970	2.4970	6.5758	6.5755		1.7761	1.7761	7.5172	6.1828	6.1833
H12	2.7905	3.6731	2.1868	4.9223	1.0942	5.1042	3.0832	2.5292	5.4194	5.6985	1.7761		1.7716	6.1828	4.9903	4.6660
H13	2.7906	3.6732	2.1868	4.9224	1.0942	5.1048	2.5292	3.0832	5.6990	5.4188	1.7761	1.7716		6.1833	4.6660	4.9918
H14	4.5974	3.4562	6.0085	2.1844	6.4224	1.0952	6.5758	6.5755	2.4970	2.4970	7.5172	6.1828	6.1833		1.7761	1.7761
H15	3.6731	2.7905	4.9223	2.1868	5.1042	1.0942	5.4194	5.6985	3.0832	2.5292	6.1828	4.9903	4.6660	1.7761		1.7716
H16	3.6732	2.7906	4.9224	2.1868	5.1048	1.0942	5.6990	5.4188	2.5292	3.0832	6.1833	4.6660	4.9918	1.7761	1.7716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.997	C1	C3	C5	113.031
C1	C3	H7	109.565	C1	C3	H8	109.564
C2	C1	C3	178.997	C2	C4	C6	113.031
C2	C4	H9	109.565	C2	C4	H10	109.564
C3	C5	H11	110.432	C3	C5	H12	110.681
C3	C5	H13	110.681	C4	C6	H14	110.432
C4	C6	H15	110.681	C4	C6	H16	110.681
C5	C3	H7	109.191	C5	C3	H8	109.191
C6	C4	H9	109.191	C6	C4	H10	109.191
H7	C3	H8	106.060	H9	C4	H10	106.060
H11	C5	H12	108.432	H11	C5	H13	108.432
H12	C5	H13	108.100	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: B2PLYP=FULLultrafine/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: B2PLYP=FULLultrafine/6-31G

States and conformations

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