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	hartrees
Energy at 0K	-234.465618
Energy at 298.15K	-234.474629
Nuclear repulsion energy	205.746293

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3136	3003	38.28
2	A	3116	2984	15.94
3	A	3060	2931	30.60
4	A	3046	2917	33.14
5	A	3041	2912	43.24
6	A	3024	2896	25.53
7	A	2381	2281	0.03
8	A	1549	1484	8.84
9	A	1538	1473	1.78
10	A	1525	1461	9.77
11	A	1522	1458	0.74
12	A	1465	1403	0.46
13	A	1458	1396	6.01
14	A	1403	1344	1.90
15	A	1343	1286	5.81
16	A	1201	1150	0.65
17	A	1138	1090	6.32
18	A	1090	1044	2.51
19	A	1071	1025	0.84
20	A	915	877	4.62
21	A	783	750	0.40
22	A	503	481	1.29
23	A	347	333	0.62
24	A	286	274	6.53
25	A	103	99	1.95
26	A	3132	2999	69.00
27	A	3116	2984	15.85
28	A	3102	2970	5.19
29	A	3059	2929	9.98
30	A	1543	1478	10.01
31	A	1525	1460	9.02
32	A	1345	1288	0.06
33	A	1288	1233	0.09
34	A	1155	1106	1.00
35	A	1089	1043	2.90
36	A	905	866	0.71
37	A	768	736	4.86
38	A	404	387	0.02
39	A	240	229	0.23
40	A	221	211	9.52
41	A	82	78	0.38
42	A	18	17	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.233	-2.831	0.000
C2	-1.742	2.859	0.000
C3	0.933	-0.296	0.000
C4	0.000	0.830	0.000
C5	0.234	-1.673	0.000
C6	-0.795	1.751	0.000
H7	0.719	-3.799	0.000
H8	-2.778	2.501	0.000
H9	1.880	-2.798	0.886
H10	1.880	-2.798	-0.886
H11	-0.420	-1.738	-0.879
H12	-0.420	-1.738	0.879
H13	1.594	-0.232	-0.878
H14	1.594	-0.232	0.878
H15	-1.615	3.496	0.884
H16	-1.615	3.496	-0.884

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.4217	2.5530	3.8640	1.5304	5.0107	1.0956	6.6728	1.0972	1.0972	2.1689	2.1689	2.7672	2.7672	6.9951	6.9951
C2	6.4217		4.1369	2.6741	4.9440	1.4583	7.0981	1.0969	6.7753	6.7753	4.8634	4.8634	4.6318	4.6318	1.0969	1.0969
C3	2.5530	4.1369		1.4629	1.5443	2.6785	3.5090	4.6474	2.8175	2.8175	2.1641	2.1641	1.1006	1.1006	4.6535	4.6535
C4	3.8640	2.6741	1.4629		2.5141	1.2158	4.6844	3.2418	4.1811	4.1811	2.7468	2.7468	2.1070	2.1070	3.2396	3.2396
C5	1.5304	4.9440	1.5443	2.5141		3.5744	2.1804	5.1468	2.1819	2.1819	1.0976	1.0976	2.1671	2.1671	5.5601	5.5601
C6	5.0107	1.4583	2.6785	1.2158	3.5744		5.7517	2.1208	5.3501	5.3501	3.6168	3.6168	3.2258	3.2258	2.1216	2.1216
H7	1.0956	7.0981	3.5090	4.6844	2.1804	5.7517		7.2048	1.7707	1.7707	2.5135	2.5135	3.7757	3.7757	7.7096	7.7096
H8	6.6728	1.0969	4.6474	3.2418	5.1468	2.1208	7.2048		7.1104	7.1104	4.9293	4.9293	5.2300	5.2300	1.7680	1.7680
H9	1.0972	6.7753	2.8175	4.1811	2.1819	5.3501	1.7707	7.1104		1.7714	3.0871	2.5327	3.1265	2.5814	7.1989	7.4133
H10	1.0972	6.7753	2.8175	4.1811	2.1819	5.3501	1.7707	7.1104	1.7714		2.5327	3.0871	2.5814	3.1265	7.4133	7.1989
H11	2.1689	4.8634	2.1641	2.7468	1.0976	3.6168	2.5135	4.9293	3.0871	2.5327		1.7587	2.5143	3.0677	5.6505	5.3683
H12	2.1689	4.8634	2.1641	2.7468	1.0976	3.6168	2.5135	4.9293	2.5327	3.0871	1.7587		3.0677	2.5143	5.3683	5.6505
H13	2.7672	4.6318	1.1006	2.1070	2.1671	3.2258	3.7757	5.2300	3.1265	2.5814	2.5143	3.0677		1.7563	5.2249	4.9187
H14	2.7672	4.6318	1.1006	2.1070	2.1671	3.2258	3.7757	5.2300	2.5814	3.1265	3.0677	2.5143	1.7563		4.9187	5.2249
H15	6.9951	1.0969	4.6535	3.2396	5.5601	2.1216	7.7096	1.7680	7.1989	7.4133	5.6505	5.3683	5.2249	4.9187		1.7684
H16	6.9951	1.0969	4.6535	3.2396	5.5601	2.1216	7.7096	1.7680	7.4133	7.1989	5.3683	5.6505	4.9187	5.2249	1.7684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C3	112.263	C1	C5	H11	110.143
C1	C5	H12	110.143	C2	C6	C4	179.687
C3	C4	C6	178.825	C3	C5	H11	108.817
C3	C5	H12	108.817	C4	C3	C5	113.415
C4	C3	H13	109.754	C4	C3	H14	109.754
C5	C1	H7	111.182	C5	C1	H9	111.205
C5	C1	H10	111.205	C5	C3	H13	108.885
C5	C3	H14	108.885	C6	C2	H8	111.413
C6	C2	H15	111.479	C6	C2	H16	111.479
H7	C1	H9	107.708	H7	C1	H10	107.708
H8	C2	H15	107.404	H8	C2	H16	107.404
H9	C1	H10	107.657	H11	C5	H12	106.476
H13	C3	H14	105.865	H15	C2	H16	107.436

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

using model chemistry: B3PW91/6-31G

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	-0.477
2	C	-0.499
3	C	-0.323
4	C	-0.026
5	C	-0.296
6	C	-0.133
7	H	0.161
8	H	0.192
9	H	0.158
10	H	0.158
11	H	0.167
12	H	0.167
13	H	0.183
14	H	0.183
15	H	0.192
16	H	0.192

	x	y	z	Total
	-0.126	-0.072	0.000	0.145
CHELPG
AIM
ESP

<r²>	295.287
(<r²>)^1/2	17.184

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

using model chemistry: B3PW91/6-31G

States and conformations

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