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	hartrees
Energy at 0K	-234.276590
Energy at 298.15K	-234.285341
Nuclear repulsion energy	204.871227

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3053	3035	27.27
2	A	3029	3012	8.53
3	A	2976	2959	26.00
4	A	2965	2948	29.37
5	A	2956	2939	44.49
6	A	2935	2918	27.05
7	A	2301	2288	0.03
8	A	1431	1423	4.22
9	A	1416	1408	0.45
10	A	1397	1389	6.71
11	A	1393	1385	1.47
12	A	1351	1343	0.50
13	A	1344	1336	6.28
14	A	1326	1318	1.51
15	A	1249	1242	12.77
16	A	1161	1154	5.54
17	A	1076	1069	1.86
18	A	1039	1033	0.74
19	A	996	990	1.50
20	A	879	874	3.39
21	A	761	756	0.24
22	A	469	466	1.32
23	A	328	326	0.21
24	A	267	266	5.85
25	A	98	98	1.63
26	A	3044	3026	48.25
27	A	3028	3011	8.66
28	A	3014	2997	6.85
29	A	2967	2950	8.63
30	A	1421	1413	6.67
31	A	1397	1389	6.60
32	A	1268	1261	0.00
33	A	1201	1194	0.05
34	A	1070	1064	0.48
35	A	996	990	1.66
36	A	839	834	0.67
37	A	726	721	3.48
38	A	355	353	0.00
39	A	246	245	0.01
40	A	214	213	8.35
41	A	85	84	0.42
42	A	20	20	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.239	-2.835	0.000
C2	-1.748	2.867	0.000
C3	0.932	-0.299	0.000
C4	0.000	0.829	0.000
C5	0.239	-1.679	0.000
C6	-0.801	1.757	0.000
H7	0.724	-3.817	0.000
H8	-2.797	2.506	0.000
H9	1.897	-2.802	0.894
H10	1.897	-2.802	-0.894
H11	-0.426	-1.744	-0.887
H12	-0.426	-1.744	0.887
H13	1.603	-0.227	-0.886
H14	1.603	-0.227	0.886
H15	-1.620	3.512	0.895
H16	-1.620	3.512	-0.895

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4370	2.5545	3.8677	1.5292	5.0246	1.1083	6.6948	1.1105	1.1105	2.1801	2.1801	2.7787	2.7787	7.0183	7.0183
C2	6.4370		4.1479	2.6850	4.9606	1.4592	7.1263	1.1102	6.7987	6.7987	4.8775	4.8775	4.6458	4.6458	1.1102	1.1102
C3	2.5545	4.1479		1.4630	1.5437	2.6887	3.5237	4.6665	2.8277	2.8277	2.1723	2.1723	1.1140	1.1140	4.6728	4.6728
C4	3.8677	2.6850	1.4630		2.5185	1.2258	4.7016	3.2617	4.1930	4.1930	2.7542	2.7542	2.1139	2.1139	3.2593	3.2593
C5	1.5292	4.9606	1.5437	2.5185		3.5890	2.1927	5.1698	2.1936	2.1936	1.1109	1.1109	2.1803	2.1803	5.5851	5.5851
C6	5.0246	1.4592	2.6887	1.2258	3.5890		5.7784	2.1325	5.3722	5.3722	3.6303	3.6303	3.2400	3.2400	2.1334	2.1334
H7	1.1083	7.1263	3.5237	4.7016	2.1927	5.7784		7.2374	1.7897	1.7897	2.5319	2.5319	3.8006	3.8006	7.7461	7.7461
H8	6.6948	1.1102	4.6665	3.2617	5.1698	2.1325	7.2374		7.1423	7.1423	4.9464	4.9464	5.2551	5.2551	1.7886	1.7886
H9	1.1105	6.7987	2.8277	4.1930	2.1936	5.3722	1.7897	7.1423		1.7882	3.1132	2.5532	3.1447	2.5922	7.2273	7.4453
H10	1.1105	6.7987	2.8277	4.1930	2.1936	5.3722	1.7897	7.1423	1.7882		2.5532	3.1132	2.5922	3.1447	7.4453	7.2273
H11	2.1801	4.8775	2.1723	2.7542	1.1109	3.6303	2.5319	4.9464	3.1132	2.5532		1.7748	2.5334	3.0927	5.6761	5.3891
H12	2.1801	4.8775	2.1723	2.7542	1.1109	3.6303	2.5319	4.9464	2.5532	3.1132	1.7748		3.0927	2.5334	5.3891	5.6761
H13	2.7787	4.6458	1.1140	2.1139	2.1803	3.2400	3.8006	5.2551	3.1447	2.5922	2.5334	3.0927		1.7727	5.2473	4.9358
H14	2.7787	4.6458	1.1140	2.1139	2.1803	3.2400	3.8006	5.2551	2.5922	3.1447	3.0927	2.5334	1.7727		4.9358	5.2473
H15	7.0183	1.1102	4.6728	3.2593	5.5851	2.1334	7.7461	1.7886	7.2273	7.4453	5.6761	5.3891	5.2473	4.9358		1.7895
H16	7.0183	1.1102	4.6728	3.2593	5.5851	2.1334	7.7461	1.7886	7.4453	7.2273	5.3891	5.6761	4.9358	5.2473	1.7895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	112.463	C1	C5	H11	110.326
C1	C5	H12	110.326	C2	C6	C4	179.655
C3	C4	C6	178.768	C3	C5	H11	108.735
C3	C5	H12	108.735	C4	C3	C5	113.753
C4	C3	H13	109.485	C4	C3	H14	109.485
C5	C1	H7	111.481	C5	C1	H9	111.412
C5	C1	H10	111.412	C5	C3	H13	109.175
C5	C3	H14	109.175	C6	C2	H8	111.470
C6	C2	H15	111.541	C6	C2	H16	111.541
H7	C1	H9	107.534	H7	C1	H10	107.534
H8	C2	H15	107.325	H8	C2	H16	107.325
H9	C1	H10	107.245	H11	C5	H12	106.030
H13	C3	H14	105.435	H15	C2	H16	107.400

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

using model chemistry: PBEPBE/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	-0.045
2	C	-0.010
3	C	-0.054
4	C	0.006
5	C	-0.073
6	C	-0.272
7	H	0.030
8	H	0.065
9	H	0.031
10	H	0.031
11	H	0.032
12	H	0.032
13	H	0.048
14	H	0.048
15	H	0.065
16	H	0.065

	x	y	z	Total
	-0.132	-0.068	0.000	0.149
CHELPG
AIM
ESP

	x	y	z
x	10.291	-3.584	0.000
y	-3.584	13.273	0.000
z	0.000	0.000	7.425

<r²>	297.411
(<r²>)^1/2	17.246

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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