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	hartrees
Energy at 0K	-234.293309
Energy at 298.15K	-234.302649
HF Energy	-234.036281
Nuclear repulsion energy	210.193067

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3517	3338	54.21
2	A'	3153	2993	37.50
3	A'	3080	2924	58.05
4	A'	3076	2920	15.03
5	A'	3062	2907	19.33
6	A'	3060	2904	8.89
7	A'	2208	2096	1.78
8	A'	1561	1482	3.96
9	A'	1548	1470	0.87
10	A'	1539	1460	0.60
11	A'	1527	1449	1.00
12	A'	1462	1387	1.86
13	A'	1436	1363	1.64
14	A'	1392	1321	2.87
15	A'	1304	1238	5.91
16	A'	1149	1091	2.97
17	A'	1086	1031	0.20
18	A'	1046	992	0.73
19	A'	963	914	0.35
20	A'	923	876	2.97
21	A'	585	555	51.45
22	A'	505	479	0.49
23	A'	388	368	0.05
24	A'	272	258	0.27
25	A'	120	113	0.02
26	A"	3150	2990	60.17
27	A"	3127	2968	36.27
28	A"	3097	2939	0.17
29	A"	3091	2934	9.11
30	A"	1551	1473	6.33
31	A"	1359	1290	0.06
32	A"	1345	1277	0.81
33	A"	1273	1209	0.07
34	A"	1161	1102	0.03
35	A"	957	908	0.25
36	A"	811	770	0.52
37	A"	750	711	2.62
38	A"	571	542	50.38
39	A"	333	316	1.05
40	A"	255	242	0.03
41	A"	117	111	0.00
42	A"	92	87	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.322	2.587	0.000
H2	2.321	3.030	0.000
H3	0.785	2.943	0.876
H4	0.785	2.943	-0.876
C5	1.398	1.054	0.000
H6	1.942	0.715	0.887
H7	1.942	0.715	-0.887
C8	0.000	0.414	0.000
H9	-0.548	0.748	0.886
H10	-0.548	0.748	-0.886
C11	0.070	-1.131	0.000
H12	0.624	-1.451	0.896
H13	0.624	-1.451	-0.896
C14	-2.334	-2.233	0.000
H15	-3.284	-2.648	0.000
C16	-1.229	-1.740	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16
C1		1.0930	1.0880	1.0880	1.5343	2.1621	2.1621	2.5438	2.7681	2.7681	3.9231	4.1944	4.1944	6.0497	6.9724	5.0226
H2	1.0930		1.7711	1.7711	2.1804	2.5075	2.5075	3.4975	3.7714	3.7714	4.7307	4.8742	4.8742	7.0263	7.9782	5.9458
H3	1.0880	1.7711		1.7529	2.1705	2.5107	3.0679	2.7897	2.5679	3.1144	4.2281	4.3969	4.7406	6.1063	6.9698	5.1721
H4	1.0880	1.7711	1.7529		2.1705	3.0679	2.5107	2.7897	3.1144	2.5679	4.2281	4.7406	4.3969	6.1063	6.9698	5.1721
C5	1.5343	2.1804	2.1705	2.1705		1.0942	1.0942	1.5378	2.1599	2.1599	2.5573	2.7709	2.7709	4.9735	5.9688	3.8352
H6	2.1621	2.5075	2.5107	3.0679	1.0942		1.7733	2.1560	2.4902	3.0566	2.7746	2.5353	3.0991	5.2690	6.2774	4.1071
H7	2.1621	2.5075	3.0679	2.5107	1.0942	1.7733		2.1560	3.0566	2.4902	2.7746	3.0991	2.5353	5.2690	6.2774	4.1071
C8	2.5438	3.4975	2.7897	2.7897	1.5378	2.1560	2.1560		1.0941	1.0941	1.5462	2.1606	2.1606	3.5288	4.4895	2.4793
H9	2.7681	3.7714	2.5679	3.1144	2.1599	2.4902	3.0566	1.0941		1.7718	2.1674	2.4919	3.0633	3.5864	4.4499	2.7271
H10	2.7681	3.7714	3.1144	2.5679	2.1599	3.0566	2.4902	1.0941	1.7718		2.1674	3.0633	2.4919	3.5864	4.4499	2.7271
C11	3.9231	4.7307	4.2281	4.2281	2.5573	2.7746	2.7746	1.5462	2.1674	2.1674		1.1008	1.1008	2.6446	3.6810	1.4347
H12	4.1944	4.8742	4.3969	4.7406	2.7709	2.5353	3.0991	2.1606	2.4919	3.0633	1.1008		1.7914	3.1884	4.1844	2.0788
H13	4.1944	4.8742	4.7406	4.3969	2.7709	3.0991	2.5353	2.1606	3.0633	2.4919	1.1008	1.7914		3.1884	4.1844	2.0788
C14	6.0497	7.0263	6.1063	6.1063	4.9735	5.2690	5.2690	3.5288	3.5864	3.5864	2.6446	3.1884	3.1884		1.0365	1.2100
H15	6.9724	7.9782	6.9698	6.9698	5.9688	6.2774	6.2774	4.4895	4.4499	4.4499	3.6810	4.1844	4.1844	1.0365		2.2465
C16	5.0226	5.9458	5.1721	5.1721	3.8352	4.1071	4.1071	2.4793	2.7271	2.7271	1.4347	2.0788	2.0788	1.2100	2.2465

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.539	C1	C5	H7	109.539
C1	C5	C8	111.789	H2	C1	H3	108.595
H2	C1	H4	108.595	H2	C1	C5	111.057
H3	C1	H4	107.333	H3	C1	C5	110.575
H4	C1	C5	110.575	C5	C8	H9	109.141
C5	C8	H10	109.141	C5	C8	C11	112.037
H6	C5	H7	108.247	H6	C5	C8	108.826
H7	C5	C8	108.826	C8	C11	H12	108.243
C8	C11	H13	108.243	C8	C11	C16	112.500
H9	C8	H10	108.132	H9	C8	C11	109.155
H10	C8	C11	109.155	C11	C16	C14	178.979
H12	C11	H13	108.914	H12	C11	C16	109.435
H13	C11	C16	109.435	H15	C14	C16	179.499

All results from a given calculation for C₆H₁₀ (1-Hexyne)

using model chemistry: B2PLYP/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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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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Number	Element	Mulliken
1	C	-0.460
2	H	0.154
3	H	0.152
4	H	0.152
5	C	-0.275
6	H	0.144
7	H	0.144
8	C	-0.274
9	H	0.157
10	H	0.157
11	C	-0.384
12	H	0.179
13	H	0.179
14	C	-0.506
15	H	0.227
16	C	0.257

	x	y	z
x	10.340	2.452	0.000
y	2.452	9.122	0.000
z	0.000	0.000	6.674

<r²>	266.483
(<r²>)^1/2	16.324

All results from a given calculation for C6H10 (1-Hexyne)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₆H₁₀ (1-Hexyne)