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	hartrees
Energy at 0K	-234.568973
Energy at 298.15K	-234.577787
Nuclear repulsion energy	206.357701

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3139	3008	33.05
2	A	3134	3003	58.43
3	A	3131	3001	8.54
4	A	3131	3000	8.09
5	A	3110	2980	1.15
6	A	3078	2949	4.74
7	A	3071	2943	26.86
8	A	3052	2925	30.86
9	A	3051	2923	44.79
10	A	3041	2914	15.36
11	A	2380	2280	0.03
12	A	1486	1424	6.77
13	A	1475	1414	7.62
14	A	1471	1410	1.05
15	A	1457	1397	7.91
16	A	1457	1396	8.22
17	A	1455	1395	1.85
18	A	1398	1340	0.01
19	A	1396	1338	4.52
20	A	1378	1321	2.23
21	A	1315	1260	0.04
22	A	1293	1239	7.40
23	A	1248	1196	0.02
24	A	1184	1134	1.67
25	A	1115	1069	2.04
26	A	1111	1064	0.01
27	A	1070	1025	0.74
28	A	1035	992	0.30
29	A	1031	988	0.35
30	A	906	868	3.35
31	A	863	827	0.61
32	A	775	743	0.26
33	A	735	705	2.39
34	A	474	454	1.93
35	A	331	318	0.05
36	A	328	314	0.06
37	A	272	260	7.15
38	A	228	219	0.00
39	A	212	204	10.83
40	A	98	93	2.08
41	A	79	76	0.39
42	A	29	28	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	3.068	0.167	-0.000
C2	-3.325	0.283	-0.000
C3	0.685	-0.704	0.000
C4	-0.738	-0.377	0.000
C5	1.591	0.533	0.000
C6	-1.911	-0.068	-0.000
H7	3.700	1.064	0.000
H8	-3.461	1.364	-0.135
H9	3.332	-0.425	-0.887
H10	3.332	-0.426	0.886
H11	1.353	1.147	0.880
H12	1.353	1.147	-0.879
H13	0.914	-1.324	0.880
H14	0.914	-1.324	-0.880
H15	-3.857	-0.227	-0.813
H16	-3.802	-0.001	0.947

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.3947	2.5372	3.8449	1.5222	4.9848	1.0970	6.6399	1.0986	1.0986	2.1626	2.1626	2.7641	2.7638	6.9845	6.9371
C2	6.3947		4.1302	2.6703	4.9225	1.4574	7.0680	1.0978	6.7530	6.7533	4.8378	4.8374	4.6184	4.6184	1.0977	1.0977
C3	2.5372	4.1302		1.4601	1.5331	2.6727	3.4944	4.6355	2.8050	2.8048	2.1547	2.1548	1.1007	1.1007	4.6395	4.6393
C4	3.8449	2.6703	1.4601		2.5004	1.2130	4.6656	3.2353	4.1654	4.1654	2.7325	2.7323	2.0976	2.0976	3.2273	3.2288
C5	1.5222	4.9225	1.5331	2.5004		3.5531	2.1744	5.1218	2.1764	2.1764	1.0983	1.0983	2.1641	2.1641	5.5610	5.5011
C6	4.9848	1.4574	2.6727	1.2130	3.5531		5.7235	2.1152	5.3290	5.3292	3.5920	3.5915	3.2143	3.2142	2.1156	2.1158
H7	1.0970	7.0680	3.4944	4.6656	2.1744	5.7235		7.1683	1.7724	1.7724	2.5074	2.5075	3.7734	3.7733	7.7095	7.6354
H8	6.6399	1.0978	4.6355	3.2353	5.1218	2.1152	7.1683		7.0649	7.0990	4.9247	4.8758	5.2346	5.1891	1.7748	1.7749
H9	1.0986	6.7530	2.8050	4.1654	2.1764	5.3290	1.7724	7.0649		1.7734	3.0836	2.5277	3.1267	2.5794	7.1922	7.3776
H10	1.0986	6.7533	2.8048	4.1654	2.1764	5.3292	1.7724	7.0990	1.7734		2.5279	3.0836	2.5795	3.1259	7.3902	7.1465
H11	2.1626	4.8378	2.1547	2.7325	1.0983	3.5920	2.5074	4.9247	3.0836	2.5279		1.7585	2.5097	3.0649	5.6481	5.2812
H12	2.1626	4.8374	2.1548	2.7323	1.0983	3.5915	2.5075	4.8758	2.5277	3.0836	1.7585		3.0649	2.5101	5.3886	5.5873
H13	2.7641	4.6184	1.1007	2.0976	2.1641	3.2143	3.7734	5.2346	3.1267	2.5795	2.5097	3.0649		1.7595	5.1804	4.8982
H14	2.7638	4.6184	1.1007	2.0976	2.1641	3.2142	3.7733	5.1891	2.5794	3.1259	3.0649	2.5101	1.7595		4.8965	5.2274
H15	6.9845	1.0977	4.6395	3.2273	5.5610	2.1156	7.7095	1.7748	7.1922	7.3902	5.6481	5.3886	5.1804	4.8965		1.7757
H16	6.9371	1.0977	4.6393	3.2288	5.5011	2.1158	7.6354	1.7749	7.3776	7.1465	5.2812	5.5873	4.8982	5.2274	1.7757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	112.281	C1	C5	H11	110.182
C1	C5	H12	110.180	C2	C6	C4	179.211
C3	C4	C6	178.177	C3	C5	H11	108.818
C3	C5	H12	108.822	C4	C3	C5	113.285
C4	C3	H13	109.189	C4	C3	H14	109.187
C5	C1	H7	111.195	C5	C1	H9	111.258
C5	C1	H10	111.258	C5	C3	H13	109.404
C5	C3	H14	109.407	C6	C2	H8	110.963
C6	C2	H15	110.997	C6	C2	H16	111.020
H7	C1	H9	107.659	H7	C1	H10	107.657
H8	C2	H15	107.873	H8	C2	H16	107.888
H9	C1	H10	107.631	H11	C5	H12	106.368
H13	C3	H14	106.119	H15	C2	H16	107.961

All results from a given calculation for C₆H₁₀ (2-Hexyne)

using model chemistry: mPW1PW91/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	0.456
2	C	0.123
3	C	0.261
4	C	0.277
5	C	0.624
6	C	-0.750
7	H	-0.127
8	H	0.034
9	H	-0.116
10	H	-0.117
11	H	-0.287
12	H	-0.287
13	H	-0.089
14	H	-0.090
15	H	0.044
16	H	0.043

	x	y	z	Total
	0.039	0.177	-0.001	0.181
CHELPG
AIM
ESP

	x	y	z
x	15.992	-0.781	0.000
y	-0.781	9.373	0.001
z	0.000	0.001	8.754

<r²>	293.528
(<r²>)^1/2	17.133

All results from a given calculation for C6H10 (2-Hexyne)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₀ (2-Hexyne)