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	hartrees
Energy at 0K	-234.569559
Energy at 298.15K	-234.579341
Nuclear repulsion energy	204.462678

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3126	3005	56.21
2	A	3118	2997	21.61
3	A	3055	2937	36.17
4	A	3035	2918	37.38
5	A	3032	2915	63.62
6	A	3027	2910	14.87
7	A	2344	2253	0.05
8	A	1530	1471	14.33
9	A	1519	1460	2.43
10	A	1511	1452	13.12
11	A	1509	1451	0.37
12	A	1450	1394	0.53
13	A	1439	1383	10.94
14	A	1387	1334	2.26
15	A	1323	1272	2.63
16	A	1177	1131	1.54
17	A	1124	1081	7.52
18	A	1072	1031	1.62
19	A	1059	1018	1.10
20	A	902	868	6.24
21	A	764	734	0.39
22	A	486	467	1.39
23	A	338	325	0.97
24	A	280	269	9.26
25	A	99	95	2.66
26	A	3128	3007	106.81
27	A	3118	2998	21.30
28	A	3099	2979	1.16
29	A	3067	2949	9.19
30	A	1523	1464	12.04
31	A	1510	1451	12.10
32	A	1322	1271	0.02
33	A	1264	1215	0.01
34	A	1135	1091	0.77
35	A	1071	1029	2.30
36	A	888	853	0.80
37	A	757	728	7.25
38	A	389	374	0.08
39	A	232	223	0.80
40	A	212	204	13.07
41	A	78	75	0.46

Atom	x (Å)	y (Å)	z (Å)
C1	1.218	-2.864	0.000
C2	-1.719	2.910	0.000
C3	0.932	-0.314	0.000
C4	0.000	0.831	0.000
C5	0.216	-1.692	0.000
C6	-0.783	1.773	0.000
H7	0.698	-3.830	0.000
H8	-2.761	2.563	0.000
H9	1.866	-2.832	0.887
H10	1.866	-2.832	-0.887
H11	-0.437	-1.755	-0.881
H12	-0.437	-1.755	0.881
H13	1.589	-0.251	-0.881
H14	1.589	-0.251	0.881
H15	-1.576	3.541	0.887
H16	-1.576	3.541	-0.887

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4781	2.5659	3.8907	1.5420	5.0499	1.0976	6.7297	1.0989	1.0989	2.1789	2.1789	2.7820	2.7820	7.0436	7.0436
C2	6.4781		4.1740	2.6977	4.9924	1.4732	7.1606	1.0979	6.8266	6.8266	4.9171	4.9171	4.6596	4.6596	1.0978	1.0978
C3	2.5659	4.1740		1.4764	1.5533	2.7008	3.5242	4.6815	2.8279	2.8279	2.1741	2.1741	1.1007	1.1007	4.6834	4.6834
C4	3.8907	2.6977	1.4764		2.5326	1.2245	4.7134	3.2594	4.2051	4.2051	2.7665	2.7665	2.1146	2.1146	3.2576	3.2576
C5	1.5420	4.9924	1.5533	2.5326		3.6060	2.1918	5.1933	2.1926	2.1926	1.0985	1.0985	2.1767	2.1767	5.6019	5.6019
C6	5.0499	1.4732	2.7008	1.2245	3.6060		5.7954	2.1304	5.3851	5.3851	3.6521	3.6521	3.2398	3.2398	2.1311	2.1311
H7	1.0976	7.1606	3.5242	4.7134	2.1918	5.7954		7.2693	1.7745	1.7745	2.5246	2.5246	3.7922	3.7922	7.7646	7.7646
H8	6.7297	1.0979	4.6815	3.2594	5.1933	2.1304	7.2693		7.1621	7.1621	4.9820	4.9820	5.2553	5.2553	1.7738	1.7738
H9	1.0989	6.8266	2.8279	4.2051	2.1926	5.3851	1.7745	7.1621		1.7748	3.0969	2.5422	3.1403	2.5951	7.2422	7.4563
H10	1.0989	6.8266	2.8279	4.2051	2.1926	5.3851	1.7745	7.1621	1.7748		2.5422	3.0969	2.5951	3.1403	7.4563	7.2422
H11	2.1789	4.9171	2.1741	2.7665	1.0985	3.6521	2.5246	4.9820	3.0969	2.5422		1.7623	2.5229	3.0774	5.6976	5.4163
H12	2.1789	4.9171	2.1741	2.7665	1.0985	3.6521	2.5246	4.9820	2.5422	3.0969	1.7623		3.0774	2.5229	5.4163	5.6976
H13	2.7820	4.6596	1.1007	2.1146	2.1767	3.2398	3.7922	5.2553	3.1403	2.5951	2.5229	3.0774		1.7619	5.2459	4.9390
H14	2.7820	4.6596	1.1007	2.1146	2.1767	3.2398	3.7922	5.2553	2.5951	3.1403	3.0774	2.5229	1.7619		4.9390	5.2459
H15	7.0436	1.0978	4.6834	3.2576	5.6019	2.1311	7.7646	1.7738	7.2422	7.4563	5.6976	5.4163	5.2459	4.9390		1.7739
H16	7.0436	1.0978	4.6834	3.2576	5.6019	2.1311	7.7646	1.7738	7.4563	7.2422	5.4163	5.6976	4.9390	5.2459	1.7739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	111.990	C1	C5	H11	110.081
C1	C5	H12	110.081	C2	C6	C4	179.733
C3	C4	C6	179.399	C3	C5	H11	108.930
C3	C5	H12	108.930	C4	C3	C5	113.403
C4	C3	H13	109.417	C4	C3	H14	109.417
C5	C1	H7	111.150	C5	C1	H9	111.137
C5	C1	H10	111.137	C5	C3	H13	109.014
C5	C3	H14	109.014	C6	C2	H8	111.067
C6	C2	H15	111.133	C6	C2	H16	111.133
H7	C1	H9	107.773	H7	C1	H10	107.773
H8	C2	H15	107.777	H8	C2	H16	107.777
H9	C1	H10	107.705	H11	C5	H12	106.674
H13	C3	H14	106.333	H15	C2	H16	107.794

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

using model chemistry: B3LYP/SDD

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	-0.638
2	C	-0.687
3	C	-0.397
4	C	0.002
5	C	-0.302
6	C	-0.053
7	H	0.206
8	H	0.231
9	H	0.193
10	H	0.193
11	H	0.191
12	H	0.191
13	H	0.203
14	H	0.203
15	H	0.232
16	H	0.232

	x	y	z	Total
	-0.110	-0.090	0.000	0.142
CHELPG
AIM
ESP

	x	y	z
x	9.053	-2.923	0.000
y	-2.923	11.671	0.000
z	0.000	0.000	6.770

<r²>	299.460
(<r²>)^1/2	17.305

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

using model chemistry: B3LYP/SDD

States and conformations

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