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	hartrees
Energy at 0K	-234.627716
Energy at 298.15K
HF Energy	-234.627716
Nuclear repulsion energy	206.230448

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3117	3025	0.00
2	A	3111	3019	9.37
3	A	3052	2962	0.00
4	A	3038	2948	30.35
5	A	3022	2932	28.61
6	A	2345	2276	0.01
7	A	1478	1434	1.99
8	A	1467	1423	0.00
9	A	1458	1414	4.05
10	A	1387	1346	4.30
11	A	1331	1291	0.01
12	A	1267	1229	0.00
13	A	1081	1049	1.72
14	A	1077	1045	0.00
15	A	992	962	0.10
16	A	773	750	0.00
17	A	692	671	0.10
18	A	419	407	7.30
19	A	311	302	0.00
20	A	204	198	0.00
21	A	84	82	2.13
22	A	19i	19i	0.00
23	B	3117	3025	56.34
24	B	3111	3019	61.71
25	B	3051	2961	16.61
26	B	3037	2947	35.28
27	B	3022	2932	35.14
28	B	1477	1433	2.30
29	B	1467	1424	13.82
30	B	1456	1413	1.70
31	B	1387	1346	0.00
32	B	1337	1297	36.79
33	B	1271	1233	0.02
34	B	1156	1122	0.52
35	B	1100	1067	1.16
36	B	1067	1036	2.92
37	B	923	896	0.48
38	B	779	756	2.33
39	B	501	487	0.69
40	B	273	265	4.50
41	B	183	177	0.04
42	B	147	143	5.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.608	-0.565
C2	-0.000	-0.608	-0.565
C3	0.000	2.074	-0.550
C4	-0.000	-2.074	-0.550
C5	-0.000	2.668	0.870
C6	0.000	-2.668	0.870
H7	0.881	2.440	-1.101
H8	-0.880	2.440	-1.102
H9	-0.881	-2.440	-1.101
H10	0.880	-2.440	-1.102
H11	-0.000	3.766	0.823
H12	-0.889	2.344	1.427
H13	0.888	2.344	1.428
H14	0.000	-3.766	0.823
H15	0.889	-2.344	1.427
H16	-0.888	-2.344	1.428

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2154	1.4669	2.6822	2.5106	3.5761	2.1021	2.1022	3.2172	3.2168	3.4500	2.7888	2.7888	4.5887	3.6708	3.6712
C2	1.2154		2.6822	1.4669	3.5761	2.5106	3.2172	3.2168	2.1021	2.1022	4.5887	3.6708	3.6712	3.4500	2.7888	2.7888
C3	1.4669	2.6822		4.1489	1.5389	4.9505	1.1012	1.1012	4.6322	4.6319	2.1790	2.1851	2.1851	5.9997	4.9221	4.9224
C4	2.6822	1.4669	4.1489		4.9505	1.5389	4.6322	4.6319	1.1012	1.1012	5.9997	4.9221	4.9224	2.1790	2.1851	2.1851
C5	2.5106	3.5761	1.5389	4.9505		5.3360	2.1708	2.1708	5.5450	5.5452	1.0989	1.0980	1.0979	6.4341	5.1211	5.1210
C6	3.5761	2.5106	4.9505	1.5389	5.3360		5.5450	5.5452	2.1708	2.1708	6.4341	5.1211	5.1210	1.0989	1.0980	1.0979
H7	2.1021	3.2172	1.1012	4.6322	2.1708	5.5450		1.7614	5.1877	4.8792	2.4979	3.0880	2.5310	6.5565	5.4111	5.6933
H8	2.1022	3.2168	1.1012	4.6319	2.1708	5.5452	1.7614		4.8792	5.1870	2.4979	2.5310	3.0879	6.5566	5.6932	5.4118
H9	3.2172	2.1021	4.6322	1.1012	5.5450	2.1708	5.1877	4.8792		1.7614	6.5565	5.4111	5.6933	2.4979	3.0880	2.5310
H10	3.2168	2.1022	4.6319	1.1012	5.5452	2.1708	4.8792	5.1870	1.7614		6.5566	5.6932	5.4118	2.4979	2.5310	3.0879
H11	3.4500	4.5887	2.1790	5.9997	1.0989	6.4341	2.4979	2.4979	6.5565	6.5566		1.7819	1.7818	7.5318	6.2041	6.2040
H12	2.7888	3.6708	2.1851	4.9221	1.0980	5.1211	3.0880	2.5310	5.4111	5.6932	1.7819		1.7767	6.2041	5.0145	4.6889
H13	2.7888	3.6712	2.1851	4.9224	1.0979	5.1210	2.5310	3.0879	5.6933	5.4118	1.7818	1.7767		6.2040	4.6889	5.0139
H14	4.5887	3.4500	5.9997	2.1790	6.4341	1.0989	6.5565	6.5566	2.4979	2.4979	7.5318	6.2041	6.2040		1.7819	1.7818
H15	3.6708	2.7888	4.9221	2.1851	5.1211	1.0980	5.4111	5.6932	3.0880	2.5310	6.2041	5.0145	4.6889	1.7819		1.7767
H16	3.6712	2.7888	4.9224	2.1851	5.1210	1.0979	5.6933	5.4118	2.5310	3.0879	6.2040	4.6889	5.0139	1.7818	1.7767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.417	C1	C3	C5	113.268
C1	C3	H7	109.052	C1	C3	H8	109.056
C2	C1	C3	179.417	C2	C4	C6	113.268
C2	C4	H9	109.052	C2	C4	H10	109.056
C3	C5	H11	110.279	C3	C5	H12	110.820
C3	C5	H13	110.819	C4	C6	H14	110.279
C4	C6	H15	110.820	C4	C6	H16	110.819
C5	C3	H7	109.506	C5	C3	H8	109.505
C6	C4	H9	109.506	C6	C4	H10	109.505
H7	C3	H8	106.209	H9	C4	H10	106.209
H11	C5	H12	108.409	H11	C5	H13	108.409
H12	C5	H13	108.017	H14	C6	H15	108.409
H14	C6	H16	108.409	H15	C6	H15	0.000

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

using model chemistry: B3LYP/aug-cc-pVDZ

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	C	-0.460
3	C	0.886
4	C	0.886
5	C	0.781
6	C	0.781
7	H	-0.202
8	H	-0.202
9	H	-0.202
10	H	-0.202
11	H	-0.276
12	H	-0.263
13	H	-0.263
14	H	-0.276
15	H	-0.263
16	H	-0.263

	x	y	z
x	8.922	0.001	0.000
y	0.001	15.851	0.000
z	0.000	0.000	9.997

<r²>	276.192
(<r²>)^1/2	16.619

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

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

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