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	hartrees
Energy at 0K	-234.105453
Energy at 298.15K	-234.096535
HF Energy	-232.975218
Nuclear repulsion energy	207.349742

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3276	3276	0.00	0.00	0.73	0.84
2	A	3265	3265	18.88	204.81	0.67	0.80
3	A	3230	3230	0.00	93.75	0.75	0.86
4	A	3200	3200	4.33	424.97	0.01	0.02
5	A	3193	3193	70.95	42.01	0.17	0.29
6	A	2554	2554	0.04	179.62	0.31	0.48
7	A	1640	1640	1.59	8.68	0.52	0.68
8	A	1630	1630	0.00	32.40	0.75	0.86
9	A	1620	1620	1.85	16.35	0.70	0.82
10	A	1549	1549	1.58	6.59	0.39	0.56
11	A	1484	1484	0.01	17.92	0.43	0.60
12	A	1402	1402	0.00	8.34	0.75	0.86
13	A	1204	1204	0.00	0.00	0.75	0.86
14	A	1184	1184	1.47	8.93	0.14	0.24
15	A	1055	1055	0.01	11.92	0.20	0.33
16	A	848	848	0.00	1.80	0.75	0.86
17	A	732	732	0.30	4.38	0.17	0.29
18	A	459	459	0.00	13.31	0.75	0.86
19	A	451	451	6.68	2.45	0.11	0.20
20	A	249	249	0.00	0.92	0.75	0.86
21	A	99	99	1.38	0.26	0.49	0.66
22	A	12	12	0.00	0.52	0.75	0.86
23	B	3276	3276	98.60	47.81	0.75	0.86
24	B	3265	3265	88.20	3.05	0.75	0.86
25	B	3230	3230	22.60	152.92	0.75	0.86
26	B	3199	3199	55.18	41.84	0.75	0.86
27	B	3193	3193	10.53	7.45	0.75	0.86
28	B	1640	1640	0.38	4.32	0.75	0.86
29	B	1631	1631	8.74	8.16	0.75	0.86
30	B	1618	1618	2.95	33.84	0.75	0.86
31	B	1548	1548	0.77	0.48	0.75	0.86
32	B	1483	1483	50.40	3.03	0.75	0.86
33	B	1404	1404	0.00	7.18	0.75	0.86
34	B	1226	1226	5.17	0.35	0.75	0.86
35	B	1215	1215	0.98	0.07	0.75	0.86
36	B	1165	1165	1.90	1.81	0.75	0.86
37	B	983	983	0.16	7.36	0.75	0.86
38	B	846	846	1.75	0.12	0.75	0.86
39	B	628	628	0.31	7.86	0.75	0.86
40	B	308	308	3.50	0.00	0.75	0.86
41	B	244	244	0.18	4.91	0.75	0.86
42	B	172	172	3.94	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.596	-0.565
C2	0.000	-0.596	-0.565
C3	0.000	2.071	-0.551
C4	-0.000	-2.071	-0.551
C5	0.001	2.651	0.869
C6	-0.001	-2.651	0.869
H7	0.872	2.429	-1.095
H8	-0.872	2.429	-1.095
H9	-0.872	-2.429	-1.095
H10	0.872	-2.429	-1.095
H11	0.001	3.738	0.834
H12	-0.879	2.327	1.420
H13	0.880	2.327	1.419
H14	-0.001	-3.738	0.834
H15	0.879	-2.327	1.420
H16	-0.880	-2.327	1.419

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.1917	1.4747	2.6664	2.5055	3.5490	2.0983	2.0984	3.1926	3.1928	3.4396	2.7762	2.7762	4.5542	3.6406	3.6405
C2	1.1917		2.6664	1.4747	3.5490	2.5055	3.1926	3.1928	2.0983	2.0984	4.5542	3.6406	3.6405	3.4396	2.7762	2.7762
C3	1.4747	2.6664		4.1411	1.5340	4.9302	1.0884	1.0885	4.6156	4.6158	2.1680	2.1733	2.1733	5.9717	4.8986	4.8985
C4	2.6664	1.4747	4.1411		4.9302	1.5340	4.6156	4.6158	1.0884	1.0885	5.9717	4.8986	4.8985	2.1680	2.1733	2.1733
C5	2.5055	3.5490	1.5340	4.9302		5.3015	2.1602	2.1602	5.5159	5.5158	1.0881	1.0869	1.0869	6.3891	5.0846	5.0849
C6	3.5490	2.5055	4.9302	1.5340	5.3015		5.5159	5.5158	2.1602	2.1602	6.3891	5.0846	5.0849	1.0881	1.0869	1.0869
H7	2.0983	3.1926	1.0884	4.6156	2.1602	5.5159		1.7437	5.1618	4.8587	2.4890	3.0661	2.5168	6.5209	5.3804	5.6581
H8	2.0984	3.1928	1.0885	4.6158	2.1602	5.5158	1.7437		4.8587	5.1623	2.4890	2.5169	3.0661	6.5208	5.6580	5.3801
H9	3.1926	2.0983	4.6156	1.0884	5.5159	2.1602	5.1618	4.8587		1.7437	6.5209	5.3804	5.6581	2.4890	3.0661	2.5168
H10	3.1928	2.0984	4.6158	1.0885	5.5158	2.1602	4.8587	5.1623	1.7437		6.5208	5.6580	5.3801	2.4890	2.5169	3.0661
H11	3.4396	4.5542	2.1680	5.9717	1.0881	6.3891	2.4890	2.4890	6.5209	6.5208		1.7629	1.7629	7.4766	6.1565	6.1567
H12	2.7762	3.6406	2.1733	4.8986	1.0869	5.0846	3.0661	2.5169	5.3804	5.6580	1.7629		1.7586	6.1565	4.9748	4.6540
H13	2.7762	3.6405	2.1733	4.8985	1.0869	5.0849	2.5168	3.0661	5.6581	5.3801	1.7629	1.7586		6.1567	4.6540	4.9756
H14	4.5542	3.4396	5.9717	2.1680	6.3891	1.0881	6.5209	6.5208	2.4890	2.4890	7.4766	6.1565	6.1567		1.7629	1.7629
H15	3.6406	2.7762	4.8986	2.1733	5.0846	1.0869	5.3804	5.6580	3.0661	2.5169	6.1565	4.9748	4.6540	1.7629		1.7586
H16	3.6405	2.7762	4.8985	2.1733	5.0849	1.0869	5.6581	5.3801	2.5168	3.0661	6.1567	4.6540	4.9756	1.7629	1.7586

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.479	C1	C3	C5	112.745
C1	C3	H7	108.967	C1	C3	H8	108.972
C2	C1	C3	179.479	C2	C4	C6	112.745
C2	C4	H9	108.967	C2	C4	H10	108.972
C3	C5	H11	110.390	C3	C5	H12	110.884
C3	C5	H13	110.882	C4	C6	H14	110.390
C4	C6	H15	110.884	C4	C6	H16	110.882
C5	C3	H7	109.750	C5	C3	H8	109.751
C6	C4	H9	109.750	C6	C4	H10	109.751
H7	C3	H8	106.454	H9	C4	H10	106.454
H11	C5	H12	108.296	H11	C5	H13	108.295
H12	C5	H13	107.997	H14	C6	H15	108.296
H14	C6	H16	108.295	H15	C6	H15	0.000

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

using model chemistry: CBS-Q

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C6H10 (3-Hexyne)

using model chemistry: CBS-Q

States and conformations

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