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	hartrees
Energy at 0K	-232.228358
Energy at 298.15K	-232.237729
HF Energy	-231.679326
Nuclear repulsion energy	208.542013

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3484	3325	43.64
2	A'	3155	3012	29.27
3	A'	3091	2950	36.85
4	A'	3081	2941	16.90
5	A'	3075	2935	8.92
6	A'	3073	2933	6.18
7	A'	2132	2035	0.07
8	A'	1607	1534	5.17
9	A'	1595	1522	2.55
10	A'	1585	1513	0.27
11	A'	1573	1502	1.29
12	A'	1493	1426	3.80
13	A'	1431	1366	0.52
14	A'	1409	1345	3.43
15	A'	1340	1279	0.86
16	A'	1157	1104	6.78
17	A'	1050	1002	0.09
18	A'	1002	956	0.76
19	A'	941	898	0.46
20	A'	895	855	4.23
21	A'	617	589	54.47
22	A'	497	474	1.88
23	A'	388	371	0.17
24	A'	259	247	0.77
25	A'	114	109	0.13
26	A"	3159	3015	57.76
27	A"	3143	3000	13.42
28	A"	3113	2971	0.02
29	A"	3107	2966	5.01
30	A"	1603	1530	7.07
31	A"	1394	1331	0.01
32	A"	1382	1319	1.03
33	A"	1312	1252	0.15
34	A"	1196	1141	0.05
35	A"	992	947	0.53
36	A"	833	795	0.61
37	A"	757	723	3.73
38	A"	615	587	52.80
39	A"	303	289	2.96
40	A"	252	241	0.18
41	A"	119	113	0.00
42	A"	89	85	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.275	2.646	0.000
H2	2.266	3.114	0.000
H3	0.731	2.986	0.888
H4	0.731	2.986	-0.888
C5	1.391	1.100	0.000
H6	1.952	0.773	0.885
H7	1.952	0.773	-0.885
C8	0.000	0.420	0.000
H9	-0.564	0.738	0.886
H10	-0.564	0.738	-0.886
C11	0.111	-1.134	0.000
H12	0.678	-1.451	0.886
H13	0.678	-1.451	-0.886
C14	-2.321	-2.318	0.000
H15	-3.285	-2.772	0.000
C16	-1.219	-1.787	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16
C1		1.0954	1.0956	1.0956	1.5503	2.1799	2.1799	2.5653	2.7945	2.7945	3.9555	4.2342	4.2342	6.1305	7.0813	5.0866
H2	1.0954		1.7778	1.7778	2.1951	2.5223	2.5223	3.5197	3.7996	3.7996	4.7630	4.9134	4.9134	7.1098	8.0897	6.0133
H3	1.0956	1.7778		1.7767	2.1863	2.5274	3.0876	2.8116	2.5944	3.1430	4.2598	4.4370	4.7786	6.1840	7.0755	5.2317
H4	1.0956	1.7778	1.7767		2.1863	3.0876	2.5274	2.8116	3.1430	2.5944	4.2598	4.7786	4.4370	6.1840	7.0755	5.2317
C5	1.5503	2.1951	2.1863	2.1863		1.0979	1.0979	1.5486	2.1768	2.1768	2.5752	2.7933	2.7933	5.0470	6.0709	3.8923
H6	2.1799	2.5223	2.5274	3.0876	1.0979		1.7705	2.1723	2.5161	3.0769	2.7945	2.5629	3.1153	5.3481	6.3852	4.1704
H7	2.1799	2.5223	3.0876	2.5274	1.0979	1.7705		2.1723	3.0769	2.5161	2.7945	3.1153	2.5629	5.3481	6.3852	4.1704
C8	2.5653	3.5197	2.8116	2.8116	1.5486	2.1723	2.1723		1.0969	1.0969	1.5583	2.1786	2.1786	3.5902	4.5801	2.5215
H9	2.7945	3.7996	2.5944	3.1430	2.1768	2.5161	3.0769	1.0969		1.7716	2.1778	2.5163	3.0775	3.6350	4.5280	2.7544
H10	2.7945	3.7996	3.1430	2.5944	2.1768	3.0769	2.5161	1.0969	1.7716		2.1778	3.0775	2.5163	3.6350	4.5280	2.7544
C11	3.9555	4.7630	4.2598	4.2598	2.5752	2.7945	2.7945	1.5583	2.1778	2.1778		1.0986	1.0986	2.7054	3.7699	1.4816
H12	4.2342	4.9134	4.4370	4.7786	2.7933	2.5629	3.1153	2.1786	2.5163	3.0775	1.0986		1.7719	3.2456	4.2699	2.1206
H13	4.2342	4.9134	4.7786	4.4370	2.7933	3.1153	2.5629	2.1786	3.0775	2.5163	1.0986	1.7719		3.2456	4.2699	2.1206
C14	6.1305	7.1098	6.1840	6.1840	5.0470	5.3481	5.3481	3.5902	3.6350	3.6350	2.7054	3.2456	3.2456		1.0645	1.2237
H15	7.0813	8.0897	7.0755	7.0755	6.0709	6.3852	6.3852	4.5801	4.5280	4.5280	3.7699	4.2699	4.2699	1.0645		2.2883
C16	5.0866	6.0133	5.2317	5.2317	3.8923	4.1704	4.1704	2.5215	2.7544	2.7544	1.4816	2.1206	2.1206	1.2237	2.2883

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.617	C1	C5	H7	109.617
C1	C5	C8	111.745	H2	C1	H3	108.469
H2	C1	H4	108.469	H2	C1	C5	110.961
H3	C1	H4	108.356	H3	C1	C5	110.256
H4	C1	C5	110.256	C5	C8	H9	109.557
C5	C8	H10	109.557	C5	C8	C11	111.959
H6	C5	H7	107.474	H6	C5	C8	109.144
H7	C5	C8	109.144	C8	C11	H12	108.937
C8	C11	H13	108.937	C8	C11	C16	112.058
H9	C8	H10	107.721	H9	C8	C11	108.974
H10	C8	C11	108.974	C11	C16	C14	179.605
H12	C11	H13	107.494	H12	C11	C16	109.651
H13	C11	C16	109.651	H15	C14	C16	179.447

All results from a given calculation for C₆H₁₀ (1-Hexyne)

using model chemistry: MP2/3-21G

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	ESP
1	C	-0.530	-0.324
2	H	0.183	0.088
3	H	0.182	0.081
4	H	0.182	0.081
5	C	-0.380	0.083
6	H	0.183	0.003
7	H	0.183	0.003
8	C	-0.335	0.022
9	H	0.194	0.032
10	H	0.194	0.032
11	C	-0.456	-0.254
12	H	0.219	0.111
13	H	0.219	0.111
14	C	-0.362	-0.476
15	H	0.271	0.299
16	C	0.054	0.107

	x	y	z	Total
	0.522	0.485	0.000	0.712
CHELPG
AIM
ESP	0.516	0.483	0.000	0.707

	x	y	z
x	9.477	2.249	0.000
y	2.249	8.296	0.000
z	0.000	0.000	6.153

<r²>	270.649
(<r²>)^1/2	16.451

All results from a given calculation for C6H10 (1-Hexyne)

using model chemistry: MP2/3-21G

States and conformations

All results from a given calculation for C₆H₁₀ (1-Hexyne)