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	hartrees
Energy at 0K	-234.613481
Energy at 298.15K	-234.622403
Nuclear repulsion energy	205.433872

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3102	3009	34.41
2	A	3088	2995	11.40
3	A	3035	2944	27.11
4	A	3023	2932	28.44
5	A	3021	2930	47.59
6	A	3003	2913	23.51
7	A	2364	2293	0.04
8	A	1481	1437	3.61
9	A	1466	1422	0.46
10	A	1449	1406	5.48
11	A	1448	1405	2.62
12	A	1402	1360	0.45
13	A	1397	1355	7.30
14	A	1377	1336	1.87
15	A	1296	1257	17.14
16	A	1172	1137	0.97
17	A	1107	1074	1.40
18	A	1050	1018	0.98
19	A	1041	1009	1.00
20	A	898	871	2.64
21	A	772	748	0.18
22	A	490	476	1.10
23	A	340	330	0.34
24	A	279	270	5.62
25	A	102	99	1.57
26	A	3095	3002	62.98
27	A	3087	2995	11.45
28	A	3068	2976	5.47
29	A	3031	2940	8.17
30	A	1470	1426	5.97
31	A	1449	1405	6.30
32	A	1312	1273	0.00
33	A	1247	1210	0.03
34	A	1113	1080	0.20
35	A	1040	1009	1.16
36	A	870	844	0.55
37	A	748	726	2.63
38	A	385	373	0.00
39	A	251	243	0.02
40	A	220	213	7.96
41	A	86	84	0.37
42	A	13	12	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.218	-2.841	0.000
C2	-1.723	2.877	0.000
C3	0.929	-0.305	0.000
C4	0.000	0.829	0.000
C5	0.226	-1.677	0.000
C6	-0.785	1.756	0.000
H7	0.697	-3.811	0.000
H8	-2.768	2.524	0.000
H9	1.871	-2.813	0.889
H10	1.871	-2.813	-0.889
H11	-0.433	-1.740	-0.883
H12	-0.433	-1.740	0.883
H13	1.592	-0.234	-0.882
H14	1.592	-0.234	0.882
H15	-1.588	3.514	0.890
H16	-1.588	3.514	-0.890

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4299	2.5526	3.8668	1.5291	5.0142	1.1016	6.6841	1.1035	1.1035	2.1723	2.1723	2.7770	2.7770	7.0034	7.0034
C2	6.4299		4.1418	2.6764	4.9536	1.4619	7.1125	1.1027	6.7882	6.7882	4.8737	4.8737	4.6312	4.6312	1.1028	1.1028
C3	2.5526	4.1418		1.4655	1.5415	2.6800	3.5142	4.6552	2.8228	2.8228	2.1661	2.1661	1.1058	1.1058	4.6589	4.6589
C4	3.8668	2.6764	1.4655		2.5163	1.2145	4.6924	3.2462	4.1897	4.1897	2.7503	2.7503	2.1078	2.1078	3.2436	3.2436
C5	1.5291	4.9536	1.5415	2.5163		3.5787	2.1855	5.1594	2.1875	2.1875	1.1036	1.1036	2.1735	2.1735	5.5703	5.5703
C6	5.0142	1.4619	2.6800	1.2145	3.5787		5.7610	2.1271	5.3587	5.3587	3.6222	3.6222	3.2230	3.2230	2.1277	2.1277
H7	1.1016	7.1125	3.5142	4.6924	2.1855	5.7610		7.2213	1.7795	1.7795	2.5196	2.5196	3.7914	3.7914	7.7246	7.7246
H8	6.6841	1.1027	4.6552	3.2462	5.1594	2.1271	7.2213		7.1272	7.1272	4.9409	4.9409	5.2345	5.2345	1.7790	1.7790
H9	1.1035	6.7882	2.8228	4.1897	2.1875	5.3587	1.7795	7.1272		1.7784	3.0984	2.5418	3.1405	2.5935	7.2103	7.4265
H10	1.1035	6.7882	2.8228	4.1897	2.1875	5.3587	1.7795	7.1272	1.7784		2.5418	3.0984	2.5935	3.1405	7.4265	7.2103
H11	2.1723	4.8737	2.1661	2.7503	1.1036	3.6222	2.5196	4.9409	3.0984	2.5418		1.7652	2.5233	3.0790	5.6633	5.3788
H12	2.1723	4.8737	2.1661	2.7503	1.1036	3.6222	2.5196	4.9409	2.5418	3.0984	1.7652		3.0790	2.5233	5.3788	5.6633
H13	2.7770	4.6312	1.1058	2.1078	2.1735	3.2230	3.7914	5.2345	3.1405	2.5935	2.5233	3.0790		1.7638	5.2247	4.9152
H14	2.7770	4.6312	1.1058	2.1078	2.1735	3.2230	3.7914	5.2345	2.5935	3.1405	3.0790	2.5233	1.7638		4.9152	5.2247
H15	7.0034	1.1028	4.6589	3.2436	5.5703	2.1277	7.7246	1.7790	7.2103	7.4265	5.6633	5.3788	5.2247	4.9152		1.7794
H16	7.0034	1.1028	4.6589	3.2436	5.5703	2.1277	7.7246	1.7790	7.4265	7.2103	5.3788	5.6633	4.9152	5.2247	1.7794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	112.464	C1	C5	H11	110.153
C1	C5	H12	110.153	C2	C6	C4	179.675
C3	C4	C6	179.053	C3	C5	H11	108.823
C3	C5	H12	108.823	C4	C3	C5	113.583
C4	C3	H13	109.318	C4	C3	H14	109.318
C5	C1	H7	111.320	C5	C1	H9	111.362
C5	C1	H10	111.362	C5	C3	H13	109.271
C5	C3	H14	109.271	C6	C2	H8	111.302
C6	C2	H15	111.348	C6	C2	H16	111.348
H7	C1	H9	107.607	H7	C1	H10	107.607
H8	C2	H15	107.535	H8	C2	H16	107.535
H9	C1	H10	107.378	H11	C5	H12	106.216
H13	C3	H14	105.787	H15	C2	H16	107.571

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

using model chemistry: B3LYP/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	-0.003
2	C	0.050
3	C	0.001
4	C	-0.016
5	C	-0.042
6	C	-0.295
7	H	0.016
8	H	0.052
9	H	0.017
10	H	0.017
11	H	0.016
12	H	0.016
13	H	0.034
14	H	0.034
15	H	0.052
16	H	0.052

	x	y	z	Total
	-0.119	-0.061	0.000	0.134
CHELPG
AIM
ESP

	x	y	z
x	9.851	-3.268	0.000
y	-3.268	12.679	0.000
z	0.000	0.000	7.277

<r²>	296.432
(<r²>)^1/2	17.217

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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