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	hartrees
Energy at 0K	-234.464456
Energy at 298.15K
HF Energy	-234.464456
Nuclear repulsion energy	207.551004

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3176	3015	0.00
2	A	3169	3008	9.96
3	A	3098	2941	0.00
4	A	3088	2931	28.97
5	A	3063	2908	28.97
6	A	2393	2271	0.03
7	A	1536	1458	1.45
8	A	1524	1446	0.00
9	A	1507	1431	3.51
10	A	1433	1360	3.08
11	A	1369	1300	0.07
12	A	1300	1234	0.00
13	A	1107	1051	0.00
14	A	1105	1049	0.81
15	A	1015	964	0.01
16	A	790	750	0.00
17	A	707	671	0.08
18	A	426	405	5.94
19	A	399	379	0.00
20	A	230	218	0.00
21	A	90	86	1.36
22	A	18i	17i	0.00
23	B	3176	3015	51.57
24	B	3168	3008	54.14
25	B	3098	2941	22.52
26	B	3087	2931	29.88
27	B	3063	2908	30.04
28	B	1535	1457	2.51
29	B	1524	1447	12.59
30	B	1505	1429	1.91
31	B	1432	1359	0.16
32	B	1376	1306	43.77
33	B	1303	1237	0.25
34	B	1186	1126	0.40
35	B	1125	1068	0.58
36	B	1093	1038	7.03
37	B	945	897	0.95
38	B	792	752	5.06
39	B	559	530	0.83
40	B	292	278	3.71
41	B	214	203	0.23
42	B	158	150	3.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.604	-0.570
C2	-0.000	-0.604	-0.570
C3	0.000	2.063	-0.548
C4	-0.000	-2.063	-0.548
C5	-0.000	2.638	0.869
C6	0.000	-2.638	0.869
H7	0.875	2.434	-1.094
H8	-0.875	2.434	-1.094
H9	-0.875	-2.434	-1.094
H10	0.875	-2.434	-1.094
H11	-0.000	3.730	0.839
H12	-0.883	2.309	1.421
H13	0.883	2.309	1.421
H14	0.000	-3.730	0.839
H15	0.883	-2.309	1.421
H16	-0.883	-2.309	1.421

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2083	1.4589	2.6672	2.4910	3.5468	2.0951	2.0950	3.2051	3.2050	3.4288	2.7651	2.7652	4.5575	3.6367	3.6369
C2	1.2083		2.6672	1.4589	3.5468	2.4910	3.2051	3.2050	2.0951	2.0950	4.5575	3.6367	3.6369	3.4288	2.7651	2.7652
C3	1.4589	2.6672		4.1259	1.5293	4.9098	1.0958	1.0958	4.6139	4.6138	2.1691	2.1716	2.1716	5.9569	4.8752	4.8754
C4	2.6672	1.4589	4.1259		4.9098	1.5293	4.6139	4.6138	1.0958	1.0958	5.9569	4.8752	4.8754	2.1691	2.1716	2.1716
C5	2.4910	3.5468	1.5293	4.9098		5.2757	2.1586	2.1586	5.5086	5.5086	1.0926	1.0916	1.0916	6.3680	5.0550	5.0552
C6	3.5468	2.4910	4.9098	1.5293	5.2757		5.5086	5.5086	2.1586	2.1586	6.3680	5.0550	5.0552	1.0926	1.0916	1.0916
H7	2.0951	3.2051	1.0958	4.6139	2.1586	5.5086		1.7493	5.1734	4.8686	2.4864	3.0704	2.5177	6.5194	5.3684	5.6489
H8	2.0950	3.2050	1.0958	4.6138	2.1586	5.5086	1.7493		4.8686	5.1732	2.4864	2.5178	3.0704	6.5194	5.6487	5.3686
H9	3.2051	2.0951	4.6139	1.0958	5.5086	2.1586	5.1734	4.8686		1.7493	6.5194	5.3684	5.6489	2.4864	3.0704	2.5177
H10	3.2050	2.0950	4.6138	1.0958	5.5086	2.1586	4.8686	5.1732	1.7493		6.5194	5.6487	5.3686	2.4864	2.5178	3.0704
H11	3.4288	4.5575	2.1691	5.9569	1.0926	6.3680	2.4864	2.4864	6.5194	6.5194		1.7710	1.7710	7.4601	6.1306	6.1308
H12	2.7651	3.6367	2.1716	4.8752	1.0916	5.0550	3.0704	2.5178	5.3684	5.6487	1.7710		1.7654	6.1306	4.9436	4.6178
H13	2.7652	3.6369	2.1716	4.8754	1.0916	5.0552	2.5177	3.0704	5.6489	5.3686	1.7710	1.7654		6.1308	4.6178	4.9440
H14	4.5575	3.4288	5.9569	2.1691	6.3680	1.0926	6.5194	6.5194	2.4864	2.4864	7.4601	6.1306	6.1308		1.7710	1.7710
H15	3.6367	2.7651	4.8752	2.1716	5.0550	1.0916	5.3684	5.6487	3.0704	2.5178	6.1306	4.9436	4.6178	1.7710		1.7654
H16	3.6369	2.7652	4.8754	2.1716	5.0552	1.0916	5.6489	5.3686	2.5177	3.0704	6.1308	4.6178	4.9440	1.7710	1.7654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.160	C1	C3	C5	112.921
C1	C3	H7	109.364	C1	C3	H8	109.360
C2	C1	C3	179.160	C2	C4	C6	112.921
C2	C4	H9	109.364	C2	C4	H10	109.360
C3	C5	H11	110.534	C3	C5	H12	110.794
C3	C5	H13	110.794	C4	C6	H14	110.534
C4	C6	H15	110.794	C4	C6	H16	110.794
C5	C3	H7	109.521	C5	C3	H8	109.523
C6	C4	H9	109.521	C6	C4	H10	109.523
H7	C3	H8	105.911	H9	C4	H10	105.911
H11	C5	H12	108.353	H11	C5	H13	108.352
H12	C5	H13	107.918	H14	C6	H15	108.353
H14	C6	H16	108.352	H15	C6	H15	0.000

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

using model chemistry: B1B95/6-31G*

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	0.008
2	C	0.008
3	C	-0.409
4	C	-0.409
5	C	-0.484
6	C	-0.484
7	H	0.187
8	H	0.187
9	H	0.187
10	H	0.187
11	H	0.163
12	H	0.174
13	H	0.174
14	H	0.163
15	H	0.174
16	H	0.174

<r²>	271.295
(<r²>)^1/2	16.471

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

using model chemistry: B1B95/6-31G*

States and conformations

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