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	hartrees
Energy at 0K	-234.629203
Energy at 298.15K	-234.638290
HF Energy	-234.629203
Nuclear repulsion energy	206.330750

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3123	3007	0.00
2	A	3116	3000	11.67
3	A	3053	2939	0.00
4	A	3044	2930	33.22
5	A	3024	2911	31.24
6	A	2343	2255	0.01
7	A	1510	1453	1.42
8	A	1500	1444	0.00
9	A	1485	1429	4.22
10	A	1415	1362	4.22
11	A	1353	1303	0.01
12	A	1285	1237	0.00
13	A	1097	1056	0.00
14	A	1090	1050	1.48
15	A	988	951	0.29
16	A	787	758	0.00
17	A	694	668	0.18
18	A	423	407	8.19
19	A	387	372	0.00
20	A	229	221	0.00
21	A	91	88	2.31
22	A	14	13	0.00
23	B	3123	3007	59.40
24	B	3115	2999	64.58
25	B	3052	2938	19.47
26	B	3043	2930	40.28
27	B	3025	2912	36.35
28	B	1509	1453	4.88
29	B	1501	1445	15.78
30	B	1483	1428	1.63
31	B	1414	1362	0.04
32	B	1355	1304	41.08
33	B	1288	1240	0.03
34	B	1161	1117	0.00
35	B	1115	1074	0.87
36	B	1074	1034	3.59
37	B	922	888	0.33
38	B	790	760	2.79
39	B	551	530	0.97
40	B	287	277	4.89
41	B	216	208	0.04
42	B	159	153	6.44

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.607	-0.564
C2	0.000	-0.607	-0.564
C3	0.001	2.073	-0.551
C4	-0.001	-2.073	-0.551
C5	-0.000	2.671	0.869
C6	0.000	-2.671	0.869
H7	0.878	2.438	-1.101
H8	-0.876	2.439	-1.102
H9	-0.878	-2.438	-1.101
H10	0.876	-2.439	-1.102
H11	0.000	3.765	0.821
H12	-0.885	2.351	1.426
H13	0.885	2.351	1.427
H14	-0.000	-3.765	0.821
H15	0.885	-2.351	1.426
H16	-0.885	-2.351	1.427

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2133	1.4665	2.6797	2.5130	3.5773	2.1010	2.1009	3.2141	3.2142	3.4490	2.7904	2.7908	4.5862	3.6730	3.6732
C2	1.2133		2.6797	1.4665	3.5773	2.5130	3.2141	3.2142	2.1010	2.1009	4.5862	3.6730	3.6732	3.4490	2.7904	2.7908
C3	1.4665	2.6797		4.1461	1.5408	4.9523	1.0981	1.0981	4.6288	4.6288	2.1788	2.1845	2.1846	5.9976	4.9259	4.9262
C4	2.6797	1.4665	4.1461		4.9523	1.5408	4.6288	4.6288	1.0981	1.0981	5.9976	4.9259	4.9262	2.1788	2.1845	2.1846
C5	2.5130	3.5773	1.5408	4.9523		5.3427	2.1692	2.1692	5.5460	5.5464	1.0952	1.0943	1.0942	6.4370	5.1301	5.1300
C6	3.5773	2.5130	4.9523	1.5408	5.3427		5.5460	5.5464	2.1692	2.1692	6.4370	5.1301	5.1300	1.0952	1.0943	1.0942
H7	2.1010	3.2141	1.0981	4.6288	2.1692	5.5460		1.7544	5.1830	4.8768	2.4954	3.0829	2.5295	6.5537	5.4150	5.6950
H8	2.1009	3.2142	1.0981	4.6288	2.1692	5.5464	1.7544		4.8768	5.1826	2.4952	2.5296	3.0829	6.5541	5.6952	5.4161
H9	3.2141	2.1010	4.6288	1.0981	5.5460	2.1692	5.1830	4.8768		1.7544	6.5537	5.4150	5.6950	2.4954	3.0829	2.5295
H10	3.2142	2.1009	4.6288	1.0981	5.5464	2.1692	4.8768	5.1826	1.7544		6.5541	5.6952	5.4161	2.4952	2.5296	3.0829
H11	3.4490	4.5862	2.1788	5.9976	1.0952	6.4370	2.4954	2.4952	6.5537	6.5541		1.7752	1.7752	7.5310	6.2097	6.2096
H12	2.7904	3.6730	2.1845	4.9259	1.0943	5.1301	3.0829	2.5296	5.4150	5.6952	1.7752		1.7703	6.2097	5.0243	4.7018
H13	2.7908	3.6732	2.1846	4.9262	1.0942	5.1300	2.5295	3.0829	5.6950	5.4161	1.7752	1.7703		6.2096	4.7018	5.0237
H14	4.5862	3.4490	5.9976	2.1788	6.4370	1.0952	6.5537	6.5541	2.4954	2.4952	7.5310	6.2097	6.2096		1.7752	1.7752
H15	3.6730	2.7904	4.9259	2.1845	5.1301	1.0943	5.4150	5.6952	3.0829	2.5296	6.2097	5.0243	4.7018	1.7752		1.7703
H16	3.6732	2.7908	4.9262	2.1846	5.1300	1.0942	5.6950	5.4161	2.5295	3.0829	6.2096	4.7018	5.0237	1.7752	1.7703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.508	C1	C3	C5	113.339
C1	C3	H7	109.179	C1	C3	H8	109.167
C2	C1	C3	179.508	C2	C4	C6	113.339
C2	C4	H9	109.179	C2	C4	H10	109.167
C3	C5	H11	110.351	C3	C5	H12	110.859
C3	C5	H13	110.863	C4	C6	H14	110.351
C4	C6	H15	110.859	C4	C6	H16	110.863
C5	C3	H7	109.428	C5	C3	H8	109.427
C6	C4	H9	109.428	C6	C4	H10	109.427
H7	C3	H8	106.042	H9	C4	H10	106.042
H11	C5	H12	108.349	H11	C5	H13	108.347
H12	C5	H13	107.979	H14	C6	H15	108.349
H14	C6	H16	108.347	H15	C6	H15	0.000

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

using model chemistry: B3LYPultrafine/6-31+G**

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	0.230
2	C	0.230
3	C	-0.505
4	C	-0.505
5	C	-0.509
6	C	-0.509
7	H	0.164
8	H	0.164
9	H	0.164
10	H	0.164
11	H	0.145
12	H	0.156
13	H	0.156
14	H	0.145
15	H	0.156
16	H	0.156

<r²>	276.261
(<r²>)^1/2	16.621

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

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

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