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	hartrees
Energy at 0K	-232.889301
Energy at 298.15K
HF Energy	-232.889301
Nuclear repulsion energy	207.498963

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	3278	2960	0.00	0.31	0.75	0.86
2	A	3267	2950	19.57	205.92	0.69	0.81
3	A	3220	2907	0.00	99.51	0.75	0.86
4	A	3197	2887	11.31	430.30	0.02	0.03
5	A	3188	2879	65.78	80.65	0.06	0.11
6	A	2542	2295	0.07	144.50	0.33	0.49
7	A	1662	1501	2.92	11.19	0.51	0.67
8	A	1653	1493	0.00	42.28	0.75	0.86
9	A	1649	1489	4.45	22.18	0.66	0.80
10	A	1578	1425	5.59	2.94	0.61	0.76
11	A	1507	1360	0.17	29.12	0.47	0.64
12	A	1422	1284	0.00	12.38	0.75	0.86
13	A	1244	1123	0.00	0.17	0.75	0.86
14	A	1210	1092	1.53	7.95	0.16	0.28
15	A	1067	964	0.33	17.21	0.17	0.29
16	A	887	801	0.00	3.28	0.75	0.86
17	A	741	669	0.64	5.03	0.19	0.32
18	A	542	489	0.00	18.91	0.75	0.86
19	A	464	419	8.61	3.65	0.14	0.24
20	A	248	224	0.00	0.54	0.75	0.86
21	A	102	92	2.07	0.24	0.49	0.66
22	A	9i	8i	0.00	0.55	0.75	0.86
23	B	3278	2960	92.41	57.51	0.75	0.86
24	B	3266	2949	86.70	2.77	0.75	0.86
25	B	3220	2907	27.61	151.35	0.75	0.86
26	B	3196	2886	59.86	8.56	0.75	0.86
27	B	3188	2879	7.46	41.52	0.75	0.86
28	B	1661	1500	3.85	5.17	0.75	0.86
29	B	1654	1493	13.35	10.30	0.75	0.86
30	B	1647	1487	1.75	45.78	0.75	0.86
31	B	1578	1425	0.01	0.81	0.75	0.86
32	B	1502	1356	32.50	3.97	0.75	0.86
33	B	1425	1286	0.06	10.21	0.75	0.86
34	B	1259	1137	17.00	0.49	0.75	0.86
35	B	1248	1127	1.62	0.08	0.75	0.86
36	B	1183	1068	1.30	2.68	0.75	0.86
37	B	993	897	0.01	12.06	0.75	0.86
38	B	879	794	3.59	0.17	0.75	0.86
39	B	691	624	0.99	10.92	0.75	0.86
40	B	306	276	5.33	0.00	0.75	0.86
41	B	272	246	0.30	5.45	0.75	0.86
42	B	175	158	5.17	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.598	-0.564
C2	0.000	-0.598	-0.564
C3	-0.000	2.068	-0.552
C4	0.000	-2.068	-0.552
C5	0.000	2.651	0.869
C6	-0.000	-2.651	0.869
H7	0.869	2.429	-1.093
H8	-0.870	2.429	-1.092
H9	-0.869	-2.429	-1.093
H10	0.870	-2.429	-1.092
H11	-0.001	3.735	0.832
H12	-0.876	2.329	1.418
H13	0.877	2.331	1.417
H14	0.001	-3.735	0.832
H15	0.876	-2.329	1.418
H16	-0.877	-2.331	1.417

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.1967	1.4693	2.6660	2.5039	3.5518	2.0944	2.0944	3.1939	3.1938	3.4334	2.7736	2.7741	4.5528	3.6425	3.6434
C2	1.1967		2.6660	1.4693	3.5518	2.5039	3.1939	3.1938	2.0944	2.0944	4.5528	3.6425	3.6434	3.4334	2.7736	2.7741
C3	1.4693	2.6660		4.1353	1.5360	4.9284	1.0857	1.0857	4.6119	4.6119	2.1668	2.1714	2.1714	5.9654	4.8970	4.8980
C4	2.6660	1.4693	4.1353		4.9284	1.5360	4.6119	4.6119	1.0857	1.0857	5.9654	4.8970	4.8980	2.1668	2.1714	2.1714
C5	2.5039	3.5518	1.5360	4.9284		5.3030	2.1567	2.1568	5.5152	5.5149	1.0842	1.0830	1.0830	6.3866	5.0870	5.0885
C6	3.5518	2.5039	4.9284	1.5360	5.3030		5.5152	5.5149	2.1567	2.1568	6.3866	5.0870	5.0885	1.0842	1.0830	1.0830
H7	2.0944	3.1939	1.0857	4.6119	2.1567	5.5152		1.7387	5.1601	4.8584	2.4829	3.0589	2.5114	6.5159	5.3803	5.6573
H8	2.0944	3.1938	1.0857	4.6119	2.1568	5.5149	1.7387		4.8584	5.1602	2.4825	2.5119	3.0590	6.5158	5.6560	5.3805
H9	3.1939	2.0944	4.6119	1.0857	5.5152	2.1567	5.1601	4.8584		1.7387	6.5159	5.3803	5.6573	2.4829	3.0589	2.5114
H10	3.1938	2.0944	4.6119	1.0857	5.5149	2.1568	4.8584	5.1602	1.7387		6.5158	5.6560	5.3805	2.4825	2.5119	3.0590
H11	3.4334	4.5528	2.1668	5.9654	1.0842	6.3866	2.4829	2.4825	6.5159	6.5158		1.7566	1.7565	7.4701	6.1554	6.1566
H12	2.7736	3.6425	2.1714	4.8970	1.0830	5.0870	3.0589	2.5119	5.3803	5.6560	1.7566		1.7535	6.1554	4.9773	4.6601
H13	2.7741	3.6434	2.1714	4.8980	1.0830	5.0885	2.5114	3.0590	5.6573	5.3805	1.7565	1.7535		6.1566	4.6601	4.9808
H14	4.5528	3.4334	5.9654	2.1668	6.3866	1.0842	6.5159	6.5158	2.4829	2.4825	7.4701	6.1554	6.1566		1.7566	1.7565
H15	3.6425	2.7736	4.8970	2.1714	5.0870	1.0830	5.3803	5.6560	3.0589	2.5119	6.1554	4.9773	4.6601	1.7566		1.7535
H16	3.6434	2.7741	4.8980	2.1714	5.0885	1.0830	5.6573	5.3805	2.5114	3.0590	6.1566	4.6601	4.9808	1.7565	1.7535

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.511	C1	C3	C5	112.829
C1	C3	H7	109.194	C1	C3	H8	109.194
C2	C1	C3	179.511	C2	C4	C6	112.829
C2	C4	H9	109.194	C2	C4	H10	109.194
C3	C5	H11	110.387	C3	C5	H12	110.828
C3	C5	H13	110.829	C4	C6	H14	110.387
C4	C6	H15	110.828	C4	C6	H16	110.829
C5	C3	H7	109.506	C5	C3	H8	109.511
C6	C4	H9	109.506	C6	C4	H10	109.511
H7	C3	H8	106.402	H9	C4	H10	106.402
H11	C5	H12	108.297	H11	C5	H13	108.294
H12	C5	H13	108.112	H14	C6	H15	108.297
H14	C6	H16	108.294	H15	C6	H15	0.000

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

using model chemistry: HF/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	-0.221
2	C	-0.221
3	C	-0.194
4	C	-0.194
5	C	-0.439
6	C	-0.439
7	H	0.187
8	H	0.187
9	H	0.187
10	H	0.187
11	H	0.154
12	H	0.163
13	H	0.163
14	H	0.154
15	H	0.163
16	H	0.163

<r²>	273.172
(<r²>)^1/2	16.528

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

using model chemistry: HF/6-31G

States and conformations

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