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	hartrees
Energy at 0K	-234.528601
Energy at 298.15K	-234.537519
Nuclear repulsion energy	205.869245

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3126	3017	28.75
2	A	3114	3005	8.25
3	A	3051	2944	25.42
4	A	3037	2931	27.75
5	A	3035	2929	45.55
6	A	3019	2913	21.35
7	A	2372	2289	0.03
8	A	1478	1426	5.12
9	A	1464	1413	0.52
10	A	1446	1396	7.37
11	A	1444	1393	1.94
12	A	1399	1350	0.47
13	A	1390	1341	5.70
14	A	1375	1327	1.83
15	A	1290	1245	12.32
16	A	1182	1141	2.64
17	A	1111	1072	1.83
18	A	1065	1027	0.74
19	A	1033	997	1.31
20	A	904	873	3.28
21	A	778	750	0.23
22	A	491	474	1.16
23	A	339	327	0.41
24	A	278	268	6.06
25	A	102	98	1.72
26	A	3119	3010	51.33
27	A	3114	3005	8.28
28	A	3092	2983	6.36
29	A	3055	2948	6.51
30	A	1469	1417	7.14
31	A	1446	1395	7.35
32	A	1310	1264	0.00
33	A	1243	1199	0.02
34	A	1107	1068	0.32
35	A	1033	997	1.49
36	A	866	836	0.64
37	A	745	719	3.44
38	A	387	374	0.00
39	A	249	240	0.03
40	A	220	213	8.71
41	A	86	83	0.42
42	A	11	11	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.218	-2.832	0.000
C2	-1.724	2.867	0.000
C3	0.927	-0.304	0.000
C4	0.000	0.825	0.000
C5	0.229	-1.672	0.000
C6	-0.787	1.751	0.000
H7	0.697	-3.801	0.000
H8	-2.767	2.513	0.000
H9	1.870	-2.805	0.889
H10	1.870	-2.805	-0.889
H11	-0.431	-1.735	-0.882
H12	-0.431	-1.735	0.882
H13	1.590	-0.230	-0.881
H14	1.590	-0.230	0.881
H15	-1.588	3.504	0.889
H16	-1.588	3.504	-0.889

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4134	2.5443	3.8543	1.5237	5.0022	1.1009	6.6663	1.1027	1.1027	2.1675	2.1675	2.7719	2.7719	6.9857	6.9857
C2	6.4134		4.1334	2.6723	4.9418	1.4572	7.0946	1.1019	6.7734	6.7734	4.8608	4.8608	4.6210	4.6210	1.1019	1.1019
C3	2.5443	4.1334		1.4612	1.5358	2.6762	3.5051	4.6455	2.8164	2.8164	2.1606	2.1606	1.1053	1.1053	4.6493	4.6493
C4	3.8543	2.6723	1.4612		2.5078	1.2151	4.6789	3.2408	4.1790	4.1790	2.7415	2.7415	2.1023	2.1023	3.2384	3.2384
C5	1.5237	4.9418	1.5358	2.5078		3.5711	2.1801	5.1468	2.1829	2.1829	1.1031	1.1031	2.1698	2.1698	5.5572	5.5572
C6	5.0022	1.4572	2.6762	1.2151	3.5711		5.7477	2.1216	5.3485	5.3485	3.6134	3.6134	3.2176	3.2176	2.1222	2.1222
H7	1.1009	7.0946	3.5051	4.6789	2.1801	5.7477		7.2019	1.7776	1.7776	2.5141	2.5141	3.7854	3.7854	7.7057	7.7057
H8	6.6663	1.1019	4.6455	3.2408	5.1468	2.1216	7.2019		7.1111	7.1111	4.9269	4.9269	5.2235	5.2235	1.7783	1.7783
H9	1.1027	6.7734	2.8164	4.1790	2.1829	5.3485	1.7776	7.1111		1.7770	3.0940	2.5377	3.1367	2.5898	7.1942	7.4106
H10	1.1027	6.7734	2.8164	4.1790	2.1829	5.3485	1.7776	7.1111	1.7770		2.5377	3.0940	2.5898	3.1367	7.4106	7.1942
H11	2.1675	4.8608	2.1606	2.7415	1.1031	3.6134	2.5141	4.9269	3.0940	2.5377		1.7631	2.5196	3.0750	5.6494	5.3646
H12	2.1675	4.8608	2.1606	2.7415	1.1031	3.6134	2.5141	4.9269	2.5377	3.0940	1.7631		3.0750	2.5196	5.3646	5.6494
H13	2.7719	4.6210	1.1053	2.1023	2.1698	3.2176	3.7854	5.2235	3.1367	2.5898	2.5196	3.0750		1.7625	5.2133	4.9034
H14	2.7719	4.6210	1.1053	2.1023	2.1698	3.2176	3.7854	5.2235	2.5898	3.1367	3.0750	2.5196	1.7625		4.9034	5.2133
H15	6.9857	1.1019	4.6493	3.2384	5.5572	2.1222	7.7057	1.7783	7.1942	7.4106	5.6494	5.3646	5.2133	4.9034		1.7788
H16	6.9857	1.1019	4.6493	3.2384	5.5572	2.1222	7.7057	1.7783	7.4106	7.1942	5.3646	5.6494	4.9034	5.2133	1.7788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	112.528	C1	C5	H11	110.185
C1	C5	H12	110.185	C2	C6	C4	179.680
C3	C4	C6	179.054	C3	C5	H11	108.811
C3	C5	H12	108.811	C4	C3	C5	113.580
C4	C3	H13	109.213	C4	C3	H14	109.213
C5	C1	H7	111.314	C5	C1	H9	111.424
C5	C1	H10	111.424	C5	C3	H13	109.398
C5	C3	H14	109.398	C6	C2	H8	111.241
C6	C2	H15	111.291	C6	C2	H16	111.291
H7	C1	H9	107.549	H7	C1	H10	107.549
H8	C2	H15	107.597	H8	C2	H16	107.597
H9	C1	H10	107.368	H11	C5	H12	106.102
H13	C3	H14	105.742	H15	C2	H16	107.635

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

using model chemistry: B3PW91/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	-0.072
2	C	-0.026
3	C	-0.066
4	C	-0.002
5	C	-0.103
6	C	-0.289
7	H	0.042
8	H	0.075
9	H	0.041
10	H	0.041
11	H	0.045
12	H	0.045
13	H	0.061
14	H	0.061
15	H	0.075
16	H	0.075

	x	y	z	Total
	-0.123	-0.076	0.000	0.145
CHELPG
AIM
ESP

<r²>	294.854
(<r²>)^1/2	17.171

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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