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	hartrees
Energy at 0K	-234.687187
Energy at 298.15K	-234.696660
Nuclear repulsion energy	210.672019

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3471	3355	69.19
2	A'	3088	2984	39.55
3	A'	3029	2928	58.99
4	A'	3023	2922	18.54
5	A'	3011	2911	10.15
6	A'	3006	2906	15.02
7	A'	2220	2146	10.86
8	A'	1515	1464	7.11
9	A'	1501	1451	0.86
10	A'	1491	1442	0.64
11	A'	1477	1428	1.58
12	A'	1419	1371	2.36
13	A'	1394	1347	0.71
14	A'	1361	1316	2.43
15	A'	1283	1240	4.10
16	A'	1125	1087	2.69
17	A'	1057	1022	0.11
18	A'	1018	984	1.13
19	A'	947	915	0.14
20	A'	903	873	2.30
21	A'	671	648	44.92
22	A'	519	502	8.53
23	A'	382	369	0.06
24	A'	275	266	1.35
25	A'	121	117	0.04
26	A"	3083	2980	70.44
27	A"	3066	2964	22.02
28	A"	3035	2934	0.11
29	A"	3026	2925	7.22
30	A"	1503	1453	6.95
31	A"	1332	1288	0.09
32	A"	1316	1272	0.46
33	A"	1245	1203	0.01
34	A"	1137	1099	0.17
35	A"	938	907	0.14
36	A"	796	769	0.46
37	A"	738	713	3.02
38	A"	663	641	46.63
39	A"	354	342	7.13
40	A"	247	239	0.04
41	A"	115	111	0.00
42	A"	90	87	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.308	2.606	0.000
H2	2.305	3.050	0.000
H3	0.780	2.977	0.881
H4	0.780	2.977	-0.881
C5	1.378	1.080	0.000
H6	1.941	0.740	0.874
H7	1.941	0.740	-0.874
C8	0.000	0.420	0.000
H9	-0.568	0.746	0.875
H10	-0.568	0.746	-0.875
C11	0.079	-1.116	0.000
H12	0.643	-1.453	0.875
H13	0.643	-1.453	-0.875
C14	-2.310	-2.281	0.000
H15	-3.266	-2.740	0.000
C16	-1.227	-1.764	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	C16
C1		1.0907	1.0918	1.0918	1.5277	2.1555	2.1555	2.5478	2.7830	2.7830	3.9201	4.2052	4.2052	6.0805	7.0364	5.0524
H2	1.0907		1.7623	1.7623	2.1771	2.4962	2.4962	3.4970	3.7849	3.7849	4.7235	4.8788	4.8788	7.0506	8.0351	5.9706
H3	1.0918	1.7623		1.7612	2.1749	2.5199	3.0708	2.8143	2.6061	3.1421	4.2448	4.4317	4.7667	6.1613	7.0590	5.2227
H4	1.0918	1.7623	1.7612		2.1749	3.0708	2.5199	2.8143	3.1421	2.6061	4.2448	4.7667	4.4317	6.1613	7.0590	5.2227
C5	1.5277	2.1771	2.1749	2.1749		1.0943	1.0943	1.5278	2.1594	2.1594	2.5516	2.7787	2.7787	4.9894	6.0135	3.8568
H6	2.1555	2.4962	2.5199	3.0708	1.0943		1.7487	2.1532	2.5095	3.0588	2.7713	2.5487	3.0913	5.2883	6.3245	4.1324
H7	2.1555	2.4962	3.0708	2.5199	1.0943	1.7487		2.1532	3.0588	2.5095	2.7713	3.0913	2.5487	5.2883	6.3245	4.1324
C8	2.5478	3.4970	2.8143	2.8143	1.5278	2.1532	2.1532		1.0927	1.0927	1.5383	2.1650	2.1650	3.5537	4.5448	2.5050
H9	2.7830	3.7849	2.6061	3.1421	2.1594	2.5095	3.0588	1.0927		1.7492	2.1569	2.5106	3.0601	3.6001	4.4945	2.7386
H10	2.7830	3.7849	3.1421	2.6061	2.1594	3.0588	2.5095	1.0927	1.7492		2.1569	3.0601	2.5106	3.6001	4.4945	2.7386
C11	3.9201	4.7235	4.2448	4.2448	2.5516	2.7713	2.7713	1.5383	2.1569	2.1569		1.0942	1.0942	2.6577	3.7187	1.4580
H12	4.2052	4.8788	4.4317	4.7667	2.7787	2.5487	3.0913	2.1650	2.5106	3.0601	1.0942		1.7500	3.1895	4.2080	2.0884
H13	4.2052	4.8788	4.7667	4.4317	2.7787	3.0913	2.5487	2.1650	3.0601	2.5106	1.0942	1.7500		3.1895	4.2080	2.0884
C14	6.0805	7.0506	6.1613	6.1613	4.9894	5.2883	5.2883	3.5537	3.6001	3.6001	2.6577	3.1895	3.1895		1.0610	1.1997
H15	7.0364	8.0351	7.0590	7.0590	6.0135	6.3245	6.3245	4.5448	4.4945	4.4945	3.7187	4.2080	4.2080	1.0610		2.2607
C16	5.0524	5.9706	5.2227	5.2227	3.8568	4.1324	4.1324	2.5050	2.7386	2.7386	1.4580	2.0884	2.0884	1.1997	2.2607

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.479	C1	C5	H7	109.479
C1	C5	C8	112.990	H2	C1	H3	107.699
H2	C1	H4	107.699	H2	C1	C5	111.410
H3	C1	H4	107.523	H3	C1	C5	111.163
H4	C1	C5	111.163	C5	C8	H9	109.866
C5	C8	H10	109.866	C5	C8	C11	112.650
H6	C5	H7	106.075	H6	C5	C8	109.291
H7	C5	C8	109.291	C8	C11	H12	109.498
C8	C11	H13	109.498	C8	C11	C16	113.422
H9	C8	H10	106.340	H9	C8	C11	108.958
H10	C8	C11	108.958	C11	C16	C14	179.144
H12	C11	H13	106.196	H12	C11	C16	108.986
H13	C11	C16	108.986	H15	C14	C16	179.845

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

using model chemistry: B3LYP/cc-pVTZ

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	-0.302	-0.241
2	H	0.099	0.060
3	H	0.092	0.049
4	H	0.092	0.049
5	C	-0.158	0.177
6	H	0.085	-0.037
7	H	0.085	-0.037
8	C	-0.138	0.088
9	H	0.094	0.001
10	H	0.094	0.001
11	C	-0.159	-0.200
12	H	0.102	0.091
13	H	0.102	0.091
14	C	-0.222	-0.553
15	H	0.139	0.323
16	C	-0.005	0.138

	x	y	z	Total
	0.754	0.562	0.000	0.940
CHELPG
AIM
ESP	0.739	0.552	0.000	0.922

	x	y	z
x	11.893	2.588	0.000
y	2.588	11.217	0.000
z	0.000	0.000	8.032

<r²>	266.520
(<r²>)^1/2	16.325

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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