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	hartrees
Energy at 0K	-233.028155
Energy at 298.15K	-233.038090
Nuclear repulsion energy	211.181462

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3623	3291	67.89
2	A'	3220	2926	64.88
3	A'	3177	2886	52.45
4	A'	3168	2878	20.54
5	A'	3156	2868	21.59
6	A'	3146	2859	36.48
7	A'	2384	2166	3.93
8	A'	1629	1480	5.45
9	A'	1617	1469	0.53
10	A'	1608	1461	1.13
11	A'	1600	1453	1.82
12	A'	1543	1402	1.31
13	A'	1534	1393	2.82
14	A'	1479	1344	2.02
15	A'	1385	1258	6.13
16	A'	1212	1101	2.22
17	A'	1127	1024	0.13
18	A'	1085	986	0.63
19	A'	1001	909	0.82
20	A'	957	869	3.54
21	A'	817	742	45.04
22	A'	565	513	12.86
23	A'	406	369	0.19
24	A'	300	272	1.79
25	A'	133	121	0.07
26	A"	3225	2930	144.56
27	A"	3214	2920	3.29
28	A"	3193	2901	0.80
29	A"	3168	2878	7.69
30	A"	1615	1467	6.60
31	A"	1438	1307	0.06
32	A"	1422	1292	0.46
33	A"	1344	1221	0.00
34	A"	1230	1118	0.29
35	A"	1006	914	0.06
36	A"	852	774	0.03
37	A"	810	736	48.88
38	A"	785	713	0.82
39	A"	396	359	10.87
40	A"	262	238	0.02
41	A"	121	110	0.00
42	A"	96	88	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.297	2.607	0.000
H2	2.288	3.050	0.000
H3	0.770	2.972	0.878
H4	0.770	2.972	-0.878
C5	1.375	1.081	0.000
H6	1.937	0.749	0.872
H7	1.937	0.749	-0.872
C8	0.000	0.415	0.000
H9	-0.565	0.736	0.872
H10	-0.565	0.736	-0.872
C11	0.089	-1.116	0.000
H12	0.641	-1.455	0.872
H13	0.641	-1.455	-0.872
C14	-2.298	-2.277	0.000
H15	-3.249	-2.734	0.000
C16	-1.230	-1.764	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16
C1		1.0859	1.0868	1.0868	1.5275	2.1493	2.1493	2.5464	2.7793	2.7793	3.9138	4.2060	4.2060	6.0641	7.0138	5.0490
H2	1.0859		1.7553	1.7553	2.1703	2.4854	2.4854	3.4897	3.7754	3.7754	4.7111	4.8759	4.8759	7.0294	8.0076	5.9631
H3	1.0868	1.7553		1.7554	2.1704	2.5102	3.0596	2.8103	2.6036	3.1367	4.2359	4.4288	4.7620	6.1425	7.0344	5.2154
H4	1.0868	1.7553	1.7554		2.1704	3.0596	2.5102	2.8103	3.1367	2.6036	4.2359	4.7620	4.4288	6.1425	7.0344	5.2154
C5	1.5275	2.1703	2.1704	2.1704		1.0887	1.0887	1.5281	2.1549	2.1549	2.5462	2.7811	2.7811	4.9772	5.9954	3.8583
H6	2.1493	2.4854	2.5102	3.0596	1.0887		1.7432	2.1502	2.5020	3.0494	2.7667	2.5575	3.0954	5.2778	6.3080	4.1363
H7	2.1493	2.4854	3.0596	2.5102	1.0887	1.7432		2.1502	3.0494	2.5020	2.7667	3.0954	2.5575	5.2778	6.3080	4.1363
C8	2.5464	3.4897	2.8103	2.8103	1.5281	2.1502	2.1502		1.0871	1.0871	1.5339	2.1611	2.1611	3.5397	4.5252	2.5029
H9	2.7793	3.7754	2.6036	3.1367	2.1549	2.5020	3.0494	1.0871		1.7431	2.1489	2.5013	3.0491	3.5837	4.4733	2.7304
H10	2.7793	3.7754	3.1367	2.6036	2.1549	3.0494	2.5020	1.0871	1.7431		2.1489	3.0491	2.5013	3.5837	4.4733	2.7304
C11	3.9138	4.7111	4.2359	4.2359	2.5462	2.7667	2.7667	1.5339	2.1489	2.1489		1.0865	1.0865	2.6543	3.7095	1.4697
H12	4.2060	4.8759	4.4288	4.7620	2.7811	2.5575	3.0954	2.1611	2.5013	3.0491	1.0865		1.7444	3.1738	4.1864	2.0872
H13	4.2060	4.8759	4.7620	4.4288	2.7811	3.0954	2.5575	2.1611	3.0491	2.5013	1.0865	1.7444		3.1738	4.1864	2.0872
C14	6.0641	7.0294	6.1425	6.1425	4.9772	5.2778	5.2778	3.5397	3.5837	3.5837	2.6543	3.1738	3.1738		1.0551	1.1847
H15	7.0138	8.0076	7.0344	7.0344	5.9954	6.3080	6.3080	4.5252	4.4733	4.4733	3.7095	4.1864	4.1864	1.0551		2.2398
C16	5.0490	5.9631	5.2154	5.2154	3.8583	4.1363	4.1363	2.5029	2.7304	2.7304	1.4697	2.0872	2.0872	1.1847	2.2398

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.331	C1	C5	H7	109.331
C1	C5	C8	112.887	H2	C1	H3	107.780
H2	C1	H4	107.780	H2	C1	C5	111.161
H3	C1	H4	107.722	H3	C1	C5	111.117
H4	C1	C5	111.117	C5	C8	H9	109.821
C5	C8	H10	109.821	C5	C8	C11	112.514
H6	C5	H7	106.367	H6	C5	C8	109.358
H7	C5	C8	109.358	C8	C11	H12	109.948
C8	C11	H13	109.948	C8	C11	C16	112.859
H9	C8	H10	106.593	H9	C8	C11	108.955
H10	C8	C11	108.955	C11	C16	C14	179.454
H12	C11	H13	106.793	H12	C11	C16	108.547
H13	C11	C16	108.547	H15	C14	C16	179.923

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

using model chemistry: HF/6-311G**

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	-0.232
2	H	0.093
3	H	0.088
4	H	0.088
5	C	-0.205
6	H	0.089
7	H	0.089
8	C	-0.168
9	H	0.103
10	H	0.103
11	C	-0.192
12	H	0.126
13	H	0.126
14	C	-0.170
15	H	0.111
16	C	-0.047

	x	y	z	Total
	0.680	0.514	0.000	0.853
CHELPG
AIM
ESP

	x	y	z
x	10.644	2.278	0.000
y	2.278	9.617	0.000
z	0.000	0.000	7.096

<r²>	265.469
(<r²>)^1/2	16.293

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

using model chemistry: HF/6-311G**

States and conformations

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